85201183
  -OEChem-12011704032D

 29 33  0     0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -6.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -8.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -5.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -6.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963   -8.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -9.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887   -7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609   -9.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85201183

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002473624

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Richard C Larock - Iowa State Univ. - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: ISUPSL101059
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002473624
SMR001397791

> <PUBCHEM_XREF_EXT_ID>
MLS002473624

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
44202267  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85148498
  -OEChem-12011704032D

 33 37  0     0  0  0  0  0  0999 V2000
    0.0000   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -3.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    6.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    6.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    7.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    7.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -5.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85148498

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002302635

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Scott R Gilbertson - Univ. of Texas Medical Branch - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: UTMB00610
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002302635
SMR001318663

> <PUBCHEM_XREF_EXT_ID>
MLS002302635

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
44143840  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85148494
  -OEChem-12011704032D

 37 41  0     0  0  0  0  0  0999 V2000
    0.0000    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4384    3.5838    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3930    1.7876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4341    2.3840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -3.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0995    3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -3.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7947    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305   -5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3970    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -8.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  2  0  0  0  0
  9 29  1  0  0  0  0
  9 34  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85148494

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002302625

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Scott R Gilbertson - Univ. of Texas Medical Branch - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: UTMB00600
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002302625
SMR001318653

> <PUBCHEM_XREF_EXT_ID>
MLS002302625

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
44143836  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85147415
  -OEChem-12011704032D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.5225   -2.8202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766   -3.9653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8763   -5.1651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -5.7650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5321   -7.4647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.6003   -9.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -4.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -2.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -5.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -5.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664   -8.5230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -7.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -7.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -8.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -8.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -9.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -9.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 35  2  0  0  0  0
  9 35  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  1  0  0  0  0
 12 24  2  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 21 33  1  0  0  0  0
 22 30  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2   6  -1  14   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85147415

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002391537

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: NIH Chemical Genomics Center (NCGC)
MLSMR_SUPPLIER_STRUCTURE_ID: NCGC00183745-01
MLSMR_COMPOUND_CLASS: NC
SALT: 1 trifluoroacetic acid

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002391537
SMR001355505

> <PUBCHEM_XREF_EXT_ID>
MLS002391537

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
44143177  1
6422  2
44143178  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
81066366
  -OEChem-12011704032D

 42 46  0     0  0  0  0  0  0999 V2000
    0.0000    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -3.0811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -3.1046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916   -2.4930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -3.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0917    0.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0965    3.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214   -5.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -3.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7947    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -7.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525   -8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0880   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -3.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4 41  1  0  0  0  0
  7 17  2  0  0  0  0
  8 24  2  0  0  0  0
  9 30  1  0  0  0  0
  9 40  1  0  0  0  0
 10 31  1  0  0  0  0
 10 42  1  0  0  0  0
 11 36  1  0  0  0  0
 11 41  1  0  0  0  0
 12 24  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
81066366

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001144826

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Scott R Gilbertson - Univ. of Texas Medical Branch - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: UTMB00327
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001144826
SMR000568215

> <PUBCHEM_XREF_EXT_ID>
MLS001144826

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
42628214  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
57260905
  -OEChem-12011704032D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0000    2.7000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1370    3.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947    5.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0404    7.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6890    8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3908    7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8269    9.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0441    8.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2941   10.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 24  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
57260905

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002161081

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0515-9678
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002161081
SMR001243507

> <PUBCHEM_XREF_EXT_ID>
MLS002161081

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6508428  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
56463619
  -OEChem-12011704032D

 30 30  0     0  0  0  0  0  0999 V2000
   -7.8092  -10.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1530  -12.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216  -13.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262  -14.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244  -14.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141  -11.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162  -12.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182  -12.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265  -14.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224  -14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261  -14.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244  -14.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244  -14.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262  -15.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756  -14.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738  -15.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755  -14.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737  -15.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755  -14.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737  -15.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755  -14.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737  -15.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716  -16.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698  -17.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676  -18.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9658  -19.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637  -21.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619  -21.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2598  -23.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2978  -23.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
56463619

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002153451

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Sigma Chemical Company
MLSMR_SUPPLIER_STRUCTURE_ID: O2139
MLSMR_COMPOUND_CLASS: SS

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002153451
N-Oleoyldopamine
SMR001230814

> <PUBCHEM_XREF_EXT_ID>
MLS002153451

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5282106  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
56324520
  -OEChem-12011704032D

 33 35  0     0  0  0  0  0  0999 V2000
   -4.1612    3.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8378    3.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -0.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0998    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7001    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3934    2.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9966    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6898    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9914    3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -4.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
56324520

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001079562

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: UrkORgSynthesis Ltd
MLSMR_SUPPLIER_STRUCTURE_ID: PB-14090867
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001079562
SMR000714225

> <PUBCHEM_XREF_EXT_ID>
MLS001079562

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
24982972  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
56317322
  -OEChem-12011704032D

 38 41  0     0  0  0  0  0  0999 V2000
   -4.1576   -0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -4.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884   -3.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -3.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8342   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7931   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0843   -3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0775   -5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3716   -6.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7735   -6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3617   -7.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637   -7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6994    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4004    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -8.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9984    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6994    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9985    2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 30  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 31  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
56317322

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001128145

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: UrkORgSynthesis Ltd
MLSMR_SUPPLIER_STRUCTURE_ID: PB-14104415
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001128145
SMR000712026

> <PUBCHEM_XREF_EXT_ID>
MLS001128145

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
24979739  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
51090018
  -OEChem-12011704032D

 32 35  0     1  0  0  0  0  0999 V2000
   -0.2925   -3.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995   -3.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941    5.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6528   -1.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    3.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -2.6256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -5.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -4.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5812    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0590   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0548    0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 31  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
51090018

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001237485

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2659-0177
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001237485
SMR000811939

> <PUBCHEM_XREF_EXT_ID>
MLS001237485

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16823123  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  16  3

$$$$
51086417
  -OEChem-12011704032D

 39 42  0     1  0  0  0  0  0999 V2000
    5.0929    0.3359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    1.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0643   -0.8648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5160   -3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1150   -2.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
  -10.4102   -0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8525   -2.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913    3.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7120   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0634   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3107   -3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8102   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5674   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0435   -4.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4034    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3160   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5632   -4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0940    3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 30  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 28  1  0  0  0  0
 23 33  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
51086417

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001239379

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2019-0448
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001239379
SMR000807789

> <PUBCHEM_XREF_EXT_ID>
MLS001239379

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
24892079  1
313  2
24892080  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
51086415
  -OEChem-12011704032D

 40 43  0     1  0  0  0  0  0999 V2000
    5.0929    0.3444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    1.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8647   -2.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1150   -2.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8348   -3.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
  -10.4102   -0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0360   -0.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913    3.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7120   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0565   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3289   -3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8102   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5600   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0870   -4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3340   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4034    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6065   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0940    3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4244   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 28  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 30  1  0  0  0  0
 23 30  1  0  0  0  0
 23 33  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
51086415

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001239377

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2019-1972
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001239377
SMR000807875

> <PUBCHEM_XREF_EXT_ID>
MLS001239377

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
24892075  1
313  2
24892076  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49829315
  -OEChem-12011704032D

 29 33  0     0  0  0  0  0  0999 V2000
  -10.2674    3.8636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    2.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6817   -0.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9803    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9752    1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2821   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2716    2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5732    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49829315

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001140217

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK5S-45513
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001140217
SMR000650860

> <PUBCHEM_XREF_EXT_ID>
MLS001140217

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
4890916  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49828861
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
   -1.8708   -3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    3.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -3.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    2.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870    3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -0.4490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2959    4.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    3.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    5.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    9.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0308    6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7220    5.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   11.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7612    8.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    9.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4555    7.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9119    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    7.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0876   11.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0528   11.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1922   12.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49828861

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001146637

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-89734
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001146637
SMR000646731

> <PUBCHEM_XREF_EXT_ID>
MLS001146637

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9660530  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49824994
  -OEChem-12011704032D

 24 26  0     0  0  0  0  0  0999 V2000
   -3.3560    1.3452    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4388   -0.1540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8506   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153   -2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49824994

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001141168

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK4S-94903
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001141168
SMR000647416

> <PUBCHEM_XREF_EXT_ID>
MLS001141168

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5878331  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49731688
  -OEChem-12011704032D

 31 33  0     1  0  0  0  0  0999 V2000
   -9.0975   -4.0503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0940   -9.7511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -4.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0548  -10.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1331  -10.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.7964   -7.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -6.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3944   -7.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972   -5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -9.0949   -8.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -5.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -6.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3953   -6.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939  -10.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  6 17  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49731688

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116347

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D053-0279
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116347
SMR000625579

> <PUBCHEM_XREF_EXT_ID>
MLS001116347

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16437205  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
15  27  3

$$$$
49715873
  -OEChem-12011704032D

 29 31  0     0  0  0  0  0  0999 V2000
    5.0973   -3.0030    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    0.2436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7454    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0996   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4584    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5257   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9579    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0252   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7413    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -6.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -7.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -6.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0249   -7.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49715873

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000948486

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Kit Lam - Univ. of California, Davis - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: J-R11-R23-R37
MLSMR_COMPOUND_CLASS: NC
SALT: 1 chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000948486
SMR000526902

> <PUBCHEM_XREF_EXT_ID>
MLS000948486

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
24789732  1
313  2
24789733  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49680425
  -OEChem-12011704032D

 27 30  0     1  0  0  0  0  0999 V2000
    7.3919   -5.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -3.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -6.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591  -10.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -4.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -5.0218    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4028   -3.8873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -6.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -7.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -4.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -8.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -8.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -9.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950  -11.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49680425

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001172952

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: EN300-10060
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001172952
SMR000594709

> <PUBCHEM_XREF_EXT_ID>
MLS001172952

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5859530  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  2  3
9  13  3

$$$$
49675988
  -OEChem-12011704032D

 26 28  0     1  0  0  0  0  0999 V2000
    4.8949    4.0175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    7.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -4.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -3.1476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    2.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    3.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    5.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    6.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    8.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49675988

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001178294

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: EN300-07548
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001178294
SMR000591908

> <PUBCHEM_XREF_EXT_ID>
MLS001178294

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3859741  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  11  3

$$$$
49670373
  -OEChem-12011704032D

 21 23  0     0  0  0  0  0  0999 V2000
   -5.9662    3.1317    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9364    4.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49670373

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001198402

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 8001-2994
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-benzyl-5-[(E)-2-nitrovinyl]-1H-indole
MLS001198402
SMR000559050

> <PUBCHEM_XREF_EXT_ID>
MLS001198402

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
674819  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49667415
  -OEChem-12011704032D

 26 29  0     0  0  0  0  0  0999 V2000
    3.6321    1.3486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    2.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 11 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49667415

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001214265

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK5S-46744
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001214265
SMR000543853

> <PUBCHEM_XREF_EXT_ID>
MLS001214265

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1873236  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49646624
  -OEChem-12011704032D

 20 22  0     0  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    1.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950    5.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3365    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49646624

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001163814

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK2S-17439
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001163814
SMR000539219

> <PUBCHEM_XREF_EXT_ID>
MLS001163814

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
874744  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49645388
  -OEChem-12011704032D

 30 33  0     0  0  0  0  0  0999 V2000
   13.2099    2.4771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8519   -1.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8216    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8512   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3511   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49645388

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001203022

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 03318847
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
Benzofuran-2-carboxylic acid [4-(2-fluoro-benzoylamino)-2-methoxy-phenyl]-amide
MLS001203022
SMR000518535

> <PUBCHEM_XREF_EXT_ID>
MLS001203022

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1157634  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49643642
  -OEChem-12011704032D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    5.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3471    5.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -7.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49643642

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001211832

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 01220086
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001211832
Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
SMR000516364

> <PUBCHEM_XREF_EXT_ID>
MLS001211832

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
718402  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49643348
  -OEChem-12011704032D

 28 31  0     1  0  0  0  0  0999 V2000
    3.7379    9.4966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    8.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    3.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    6.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1649    3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    5.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    5.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    7.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    8.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 26  2  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49643348

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001205769

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 05259852
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-[4-(2-tert-Butyl-7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-piperazin-1-yl]-2-chloro-ethanone
MLS001205769
SMR000503588

> <PUBCHEM_XREF_EXT_ID>
MLS001205769

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3197480  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
17  27  3

$$$$
49641180
  -OEChem-12011704032D

 31 34  0     0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8519   -1.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8216    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8512   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3511   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2099    2.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2862    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49641180

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001202529

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 07125583
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
Benzofuran-2-carboxylic acid [4-(2,4-dimethyl-benzoylamino)-2-methoxy-phenyl]-amide
MLS001202529
SMR000523979

> <PUBCHEM_XREF_EXT_ID>
MLS001202529

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1088353  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47202585
  -OEChem-12011704032D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.7449    9.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   12.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   13.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   14.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   11.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   10.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    8.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   14.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    8.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    7.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   13.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   12.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   11.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   13.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   13.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391   14.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   15.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   16.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195   12.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333   15.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  2  0  0  0  0
 20 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 33  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 36  1  0  0  0  0
 32 34  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47202585

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001183402

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Vitas-M Laboratory
MLSMR_SUPPLIER_STRUCTURE_ID: STK168581
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001183402
SMR000502511

> <PUBCHEM_XREF_EXT_ID>
MLS001183402

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5996096  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47199335
  -OEChem-12011704032D

 24 26  0     0  0  0  0  0  0999 V2000
   -5.9801   -5.8328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -5.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698    4.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    5.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    5.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47199335

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001178516

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AH-262/34339009
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-carbaldehyde thiosemicarbazone
MLS001178516
SMR000476356

> <PUBCHEM_XREF_EXT_ID>
MLS001178516

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6872349  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47196782
  -OEChem-12011704032D

 26 27  0     0  0  0  0  0  0999 V2000
   -7.5291   -1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8411    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47196782

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001163486

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5788318
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,6-di-tert-butyl-4-(3,4-dimethoxybenzylidene)-2,5-cyclohexadien-1-one
MLS001163486
SMR000496761

> <PUBCHEM_XREF_EXT_ID>
MLS001163486

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2868490  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
7  12  1

$$$$
26732404
  -OEChem-12011704032D

 29 32  0     0  0  0  0  0  0999 V2000
    5.1865   -4.9510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -8.0914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26732404

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000517742

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Paul R Hanson - Univ. of Kansas - MLI CMLD
MLSMR_SUPPLIER_STRUCTURE_ID: KUC101144N
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000517742
SMR000465231

> <PUBCHEM_XREF_EXT_ID>
MLS000517742

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16060383  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26728159
  -OEChem-12011704032D

 32 36  0     0  0  0  0  0  0999 V2000
   -2.0045   -1.1298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    0.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -2.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    5.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -5.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -8.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879   -7.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -7.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822   -9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26728159

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000888915

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Viktor Krchnak - Univ. of Notre Dame - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: IB134
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-Oxo-3-p-tolyl-5H-thiazolo[2,3-b]quinazoline-8-carboxylic acid 4-methyl-benzylamide
MLS000888915
SMR000462387

> <PUBCHEM_XREF_EXT_ID>
MLS000888915

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16745943  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26726086
  -OEChem-12011704032D

 32 34  0     0  0  0  0  0  0999 V2000
   -8.6694   14.4993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    7.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    5.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    6.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    9.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    7.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    9.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476   10.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4399   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702   11.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   13.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0549   12.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   13.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26726086

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000889623

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 04374677
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000889623
N-[4-(2-{5-[(4-Chloro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetyl)-2-ethoxy-phenyl]-propionamide
SMR000003314

> <PUBCHEM_XREF_EXT_ID>
MLS000889623

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
644459  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26664410
  -OEChem-12011704032D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.1324   -1.5304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    2.5362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462    0.3648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -2.1508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26664410

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000738051

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: NCI Chemotherapeutic Agents Repository
MLSMR_SUPPLIER_STRUCTURE_ID: 26112
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000738051
SMR000393724

> <PUBCHEM_XREF_EXT_ID>
MLS000738051

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
230812  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
5  10  1

$$$$
26659333
  -OEChem-12011704032D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.2916    5.2556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    3.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    5.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    4.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    6.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    5.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    7.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874    6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    8.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    7.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26659333

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001029917

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK1S-87468
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001029917
SMR000426872

> <PUBCHEM_XREF_EXT_ID>
MLS001029917

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5601088  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26658457
  -OEChem-12011704032D

 29 33  0     0  0  0  0  0  0999 V2000
    0.9932  -12.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504  -13.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -5.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -7.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -3.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -8.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436  -11.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377  -10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456  -12.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417  -11.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26658457

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000777950

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-06286
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-{[(E)-4-(9H-Fluoren-9-yl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
MLS000777950
SMR000414344

> <PUBCHEM_XREF_EXT_ID>
MLS000777950

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6914151  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24841448
  -OEChem-12011704032D

 39 44  0     1  0  0  0  0  0999 V2000
    1.5100    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -0.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -4.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -0.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    5.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.7600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9800    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9400    1.8600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4200    0.9200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5600    3.3200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7000   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.3800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3500   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631    6.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1267    4.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -1.2922    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9640    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -3.2600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -8.0445    5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4702    7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
 10  1  1  1  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 29  2  0  0  0  0
 33  5  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 15  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 18 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  2  0  0  0  0
 25 29  1  0  0  0  0
 27 32  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 36  1  0  0  0  0
 31 38  1  6  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24841448

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000876953

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: AnalytiCon Discovery GmbH
MLSMR_SUPPLIER_STRUCTURE_ID: NP-000609
MLSMR_COMPOUND_CLASS: NP

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000876953
SMR000440607

> <PUBCHEM_XREF_EXT_ID>
MLS000876953

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6438437  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  13  6
12  18  6
13  19  6
15  20  5
31  38  6
33  5  5
8  14  6
9  17  6

$$$$
24841017
  -OEChem-12011704032D

 29 32  0     0  0  0  0  0  0999 V2000
    3.6461    0.8777    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    2.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -5.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -4.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -6.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -7.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -7.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24841017

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000830285

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK2S-06413
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000830285
SMR000040243

> <PUBCHEM_XREF_EXT_ID>
MLS000830285

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
659226  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24840945
  -OEChem-12011704032D

 33 35  0     0  0  0  0  0  0999 V2000
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -5.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -9.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -7.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -5.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -8.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645  -10.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665  -10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561  -12.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24840945

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001010638

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5257600
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001010638
SMR000352868

> <PUBCHEM_XREF_EXT_ID>
MLS001010638

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2080004  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24827370
  -OEChem-12011704032D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4377    3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24827370

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001005669

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0400-2791
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001005669
SMR000348978

> <PUBCHEM_XREF_EXT_ID>
MLS001005669

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
883995  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24818686
  -OEChem-12011704032D

 28 31  0     0  0  0  0  0  0999 V2000
   13.9599   -1.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8519   -1.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9323    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3641    0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24818686

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000764778

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 02573335
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000764778
SMR000290383

> <PUBCHEM_XREF_EXT_ID>
MLS000764778

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1132525  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24814255
  -OEChem-12011704032D

 32 35  0     0  0  0  0  0  0999 V2000
   -9.8929   -8.0574    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184    3.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -5.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -7.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354   -5.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196    5.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -7.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   -8.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -5.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    5.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24814255

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000682699

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K898-0897
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000682699
N-(4-bromophenyl)-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
SMR000312056

> <PUBCHEM_XREF_EXT_ID>
MLS000682699

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5064170  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24813141
  -OEChem-12011704032D

 36 39  0     1  0  0  0  0  0999 V2000
   -4.2067    3.2905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    4.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    3.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    8.8136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6002    8.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7392   -3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    7.9445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    3.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    5.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    6.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2567   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1445   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 29  1  0  0  0  0
  5 34  1  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 30  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24813141

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000682290

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K506-0022
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
(5E)-3-(4-ethoxyphenyl)-5-(4-hydroxy-3-methoxybenzylidene)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one 1,1-dioxide
MLS000682290
SMR000314651

> <PUBCHEM_XREF_EXT_ID>
MLS000682290

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16193931  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
12  15  3

$$$$
24807802
  -OEChem-12011704032D

 26 29  0     0  0  0  0  0  0999 V2000
    4.8401    1.3141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -2.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -0.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    1.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    4.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    4.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727    5.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -3.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333   -4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24807802

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000712375

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00112374
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000712375
SMR000282142

> <PUBCHEM_XREF_EXT_ID>
MLS000712375

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9589699  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24791643
  -OEChem-12011704032D

 28 31  0     1  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -3.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6305   -2.8627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3310   -5.1125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9294   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   -5.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   -5.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -5.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9682   -5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24791643

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000588568

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK4S-19574
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
7-Methoxy-3-{[1-(2,4,6-trimethyl-cyclohex-3-enyl)-meth-(E)-ylidene]-amino}-1,5-dihydro-pyrimido[5,4-b]indole-2,4-dione
MLS000588568
SMR000219973

> <PUBCHEM_XREF_EXT_ID>
MLS000588568

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9680552  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
19  18  3
20  25  3
21  26  3

$$$$
24788718
  -OEChem-12011704032D

 32 35  0     0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8201    1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0937    4.0553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8833    5.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    4.0669    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8519   -1.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0561    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3208    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0856    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3207    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5855    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 29  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24788718

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000679708

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7990046
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000679708
N-(4-{[2-(2-nitrophenoxy)acetyl]amino}phenyl)-1-benzofuran-2-carboxamide
SMR000296947

> <PUBCHEM_XREF_EXT_ID>
MLS000679708

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2242565  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24784802
  -OEChem-12011704032D

 32 34  0     0  0  0  0  0  0999 V2000
   -7.9195    7.5015    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3524    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834    9.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    5.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7894    6.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1440    5.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851    7.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1419    6.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816   12.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0807    9.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0807   12.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3797   10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3797   12.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  2  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24784802

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000714573

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 05991105
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000714573
SMR000274552

> <PUBCHEM_XREF_EXT_ID>
MLS000714573

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5770968  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24782746
  -OEChem-12011704032D

 33 35  0     1  0  0  0  0  0999 V2000
    6.2344    0.8983    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    3.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    5.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    3.7521    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5985    7.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    8.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    9.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   12.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951    9.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   12.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   10.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   12.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24782746

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000416994

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0519-3012
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000416994
SMR000241958

> <PUBCHEM_XREF_EXT_ID>
MLS000416994

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3535169  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24781837
  -OEChem-12011704032D

 25 27  0     0  0  0  0  0  0999 V2000
   -2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    3.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    5.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24781837

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000729946

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C151-0642
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylene)cyclohexanone
MLS000729946
SMR000308223

> <PUBCHEM_XREF_EXT_ID>
MLS000729946

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2059132  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
4  8  3

$$$$
24781057
  -OEChem-12011704032D

 25 28  0     0  0  0  0  0  0999 V2000
    5.4074    3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    3.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    2.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    2.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    1.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    6.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    7.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    8.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24781057

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000391932

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0503-1408
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000391932
SMR000260965

> <PUBCHEM_XREF_EXT_ID>
MLS000391932

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6258408  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24779875
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
   14.3123   -1.2190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0536    2.7360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    1.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521    1.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5232    3.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    3.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244    5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224    1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    6.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257    6.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917    2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  6 22  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  3  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24779875

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000374756

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0516-5853
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000374756
SMR000242173

> <PUBCHEM_XREF_EXT_ID>
MLS000374756

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5850801  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  10  1

$$$$
22414554
  -OEChem-12011704032D

 32 35  0     0  0  0  0  0  0999 V2000
    0.9517    2.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -3.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    1.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -8.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -8.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -6.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -5.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -8.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431  -10.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968  -10.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6 29  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22414554

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000704274

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AF-399/40826264
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000704274
SMR000230573
ethyl )-3-[(3-chloroanilino)methylene]-6-methyl-2H-pyran-2,4(3H)-dione

> <PUBCHEM_XREF_EXT_ID>
MLS000704274

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1047727  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22409942
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
   -3.7896    6.1222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -1.4059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.2061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    9.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    7.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    6.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    7.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    8.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    9.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 29  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22409942

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000334526

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5296050
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000334526
SMR000249284

> <PUBCHEM_XREF_EXT_ID>
MLS000334526

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6216333  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22409859
  -OEChem-12011704032D

 27 29  0     1  0  0  0  0  0999 V2000
    2.5988   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.0046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    3.0124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2017    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853    5.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22409859

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000393253

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0508-4155
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000393253
SMR000248002

> <PUBCHEM_XREF_EXT_ID>
MLS000393253

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6155640  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
17  18  3

$$$$
22409370
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
    3.7442    6.5239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2072    5.7447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1438    3.9591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    1.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062   -0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8700    5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    3.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    5.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    5.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5426    3.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1598    5.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22409370

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000417101

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5342675
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000417101
SMR000264333

> <PUBCHEM_XREF_EXT_ID>
MLS000417101

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6217704  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22405111
  -OEChem-12011704032D

 24 27  0     0  0  0  0  0  0999 V2000
    4.3159   -3.9643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -4.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   -5.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    1.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -4.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6945   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8095   -3.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0059   -6.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -6.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2360   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324   -6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -5.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22405111

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000391933

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0503-6469
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000391933
SMR000260966

> <PUBCHEM_XREF_EXT_ID>
MLS000391933

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6001017  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22405020
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
   -2.6003    1.4977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071   -1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -5.0961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384   -4.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -4.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -5.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1870   -3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -6.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3840   -2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9173   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589   -7.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0325   -7.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2771   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -8.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8269   -8.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373   -9.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 29  3  0  0  0  0
 10 14  2  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22405020

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000391890

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0503-3861
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000391890
SMR000260923

> <PUBCHEM_XREF_EXT_ID>
MLS000391890

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6011596  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22404282
  -OEChem-12011704032D

 37 40  0     1  0  0  0  0  0999 V2000
    7.4132    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113    7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506    6.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1537    8.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -7.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    4.4647    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    6.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   -7.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7266    7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1838    8.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9932    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6092    8.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4186    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702    7.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0218    6.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3 27  2  0  0  0  0
  4 36  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  2  0  0  0  0
 23 29  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22404282

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000390318

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0511-3811
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000390318
SMR000259580

> <PUBCHEM_XREF_EXT_ID>
MLS000390318

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6161917  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
25  35  3

$$$$
22403415
  -OEChem-12011704032D

 37 41  0     0  0  0  0  0  0999 V2000
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -3.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    3.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -5.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739    4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    5.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049   -3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771    6.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    7.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1048    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999   -5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005   -7.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988   -6.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -8.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0986   -7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1381   -5.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22403415

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000402499

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0507-9311
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000402499
SMR000263789

> <PUBCHEM_XREF_EXT_ID>
MLS000402499

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2345722  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22401745
  -OEChem-12011704032D

 33 37  0     0  0  0  0  0  0999 V2000
    1.2630  -16.2028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -5.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -3.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -7.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754  -10.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744  -12.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714  -12.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267  -12.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662  -15.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673  -14.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308  -14.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  2  0  0  0  0
 14 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22401745

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000331827

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK5S-37239
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
7-(4-Fluoro-benzyloxy)-7'-methoxy-[3,4']bichromenyl-2,2'-dione
MLS000331827
SMR000221277

> <PUBCHEM_XREF_EXT_ID>
MLS000331827

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1847880  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17517129
  -OEChem-12011704032D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8509   -5.8560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    7.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    8.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    4.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8268    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213  -10.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 20  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17517129

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000391302

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0517-7178
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000391302
SMR000260339

> <PUBCHEM_XREF_EXT_ID>
MLS000391302

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9605956  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17516964
  -OEChem-12011704032D

 26 30  0     0  0  0  0  0  0999 V2000
   -0.4399   -1.9215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    5.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    2.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    4.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    7.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    5.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    6.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    7.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    5.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611    6.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    9.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    8.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    9.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  3  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17516964

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000374421

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0503-4991
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000374421
SMR000242337

> <PUBCHEM_XREF_EXT_ID>
MLS000374421

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5989949  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
5  6  1

$$$$
17516561
  -OEChem-12011704032D

 30 33  0     0  0  0  0  0  0999 V2000
    0.0000   -1.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    1.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288   -5.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -5.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -3.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -5.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244   -7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -9.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225   -8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2163  -10.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182  -10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108  -11.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127  -11.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090  -12.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17516561

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000392652

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0513-0064
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000392652
SMR000261512

> <PUBCHEM_XREF_EXT_ID>
MLS000392652

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2375990  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17515789
  -OEChem-12011704032D

 27 28  0     0  0  0  0  0  0999 V2000
   13.4102    0.1104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.3012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    2.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889   -3.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9102   -3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17515789

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000696663

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2018-2726
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000696663
SMR000237204

> <PUBCHEM_XREF_EXT_ID>
MLS000696663

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
12006144  1
313  2
7208394  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17513733
  -OEChem-12011704032D

 24 26  0     0  0  0  0  0  0999 V2000
    7.5332   -1.3640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -6.1218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320  -10.1210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -9.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -6.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -8.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -7.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -7.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -8.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878  -11.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117  -10.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951   -7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17513733

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000591405

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-58074
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000591405
N-(2-{N'-[1-(3-Chloro-phenyl)-meth-(Z)-ylidene]-hydrazino}-4-thiophen-2-yl-thiazol-5-yl)-acetamide
SMR000219008

> <PUBCHEM_XREF_EXT_ID>
MLS000591405

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6184127  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17513649
  -OEChem-12011704032D

 28 31  0     1  0  0  0  0  0999 V2000
    2.4694   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    1.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -1.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387   -1.3489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6385   -2.8490    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9379   -0.5992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9374   -3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2366   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   -3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17513649

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000592063

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK1S-84208
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
8-Methoxy-3-{[1-((R)-2,4,6-trimethyl-cyclohex-3-enyl)-meth-(E)-ylidene]-amino}-1,5-dihydro-pyrimido[5,4-b]indole-2,4-dione
MLS000592063
SMR000218271

> <PUBCHEM_XREF_EXT_ID>
MLS000592063

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16410920  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
19  18  6
20  26  3
21  27  3

$$$$
17512924
  -OEChem-12011704032D

 23 25  0     0  0  0  0  0  0999 V2000
    6.8770    0.1703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    0.6873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    2.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    5.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    6.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    5.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17512924

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000590765

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-36668
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Isobutyl-5-[1-(3-phenyl-1H-pyrazol-4-yl)-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one
MLS000590765
SMR000219159

> <PUBCHEM_XREF_EXT_ID>
MLS000590765

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1981622  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17512741
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
   -3.7896    6.1222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    9.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    7.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    6.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    7.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    8.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    9.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   10.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 31  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17512741

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000331794

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK5S-33383
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2-{[2-(3,4-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoquinolin-(4E)-ylidenemethyl]-amino}-thiazol-4-yl)-acetic acid ethyl ester
MLS000331794
SMR000221269

> <PUBCHEM_XREF_EXT_ID>
MLS000331794

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6015159  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17510022
  -OEChem-12011704032D

 18 18  0     0  0  0  0  0  0999 V2000
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.7980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6431   -3.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -2.9980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17510022

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000586023

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 8007-0498
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000586023
SMR000204386
ethyl {2-[(Z)-2-nitrovinyl]phenoxy}acetate

> <PUBCHEM_XREF_EXT_ID>
MLS000586023

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5286552  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17509846
  -OEChem-12011704032D

 27 30  0     0  0  0  0  0  0999 V2000
    2.9760   -1.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.3608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918    3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    7.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    7.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -2.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    5.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    7.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    9.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    9.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    6.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17509846

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000582473

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C593-0074
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-chloro-N-(2,5-dimethoxyphenyl)thieno[3,2-c]quinoline-2-carboxamide
MLS000582473
SMR000206459

> <PUBCHEM_XREF_EXT_ID>
MLS000582473

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
12005005  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17509717
  -OEChem-12011704032D

 31 33  0     1  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    4.9448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.6114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    3.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    3.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6994    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4004    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9984    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6994    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9985    2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  2  0  0  0  0
 12 20  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17509717

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000583955

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K784-3185
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[(chloroacetyl)(3-chloro-4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-thien-2-ylacetamide
MLS000583955
SMR000206941

> <PUBCHEM_XREF_EXT_ID>
MLS000583955

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3689413  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  7  3

$$$$
17509634
  -OEChem-12011704032D

 29 31  0     1  0  0  0  0  0999 V2000
    1.5458   -8.0987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1228  -10.3649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -3.7820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -9.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4904   -5.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -8.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416   -5.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -9.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -7.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -3.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457   -4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846  -10.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17509634

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000583954

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K784-3183
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[(chloroacetyl)(4-chlorophenyl)amino]-N-(2-phenylethyl)-2-thien-2-ylacetamide
MLS000583954
SMR000206940

> <PUBCHEM_XREF_EXT_ID>
MLS000583954

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3689411  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  6  3

$$$$
17508776
  -OEChem-12011704032D

 36 40  0     0  0  0  0  0  0999 V2000
   -2.0045   -1.1298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1279   -1.2222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    3.6942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    3.6903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    4.2921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7276   -0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5277   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8790   -2.5215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    2.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6270   -1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6269   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8770   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8771    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3771    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2588   -3.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3599   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3741   -4.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6727   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 25  1  0  0  0  0
  6 34  1  0  0  0  0
  7 21  2  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17508776

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000553472

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 09650378
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Amino-6-trifluoromethoxy-thieno[2,3-b]quinoline-2-carboxylic acid [4-(pyrrolidine-1-sulfonyl)-phenyl]-amide
MLS000553472
SMR000171173

> <PUBCHEM_XREF_EXT_ID>
MLS000553472

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3231291  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17508616
  -OEChem-12011704032D

 26 28  0     0  0  0  0  0  0999 V2000
    3.1347   -6.0355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2387   -0.9161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -5.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -4.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -6.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   -7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   -8.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -9.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17508616

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000552974

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 01516978
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Chloro-N-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-ylmethyl)-N-(4-chloro-phenyl)-acetamide
MLS000552974
SMR000176967

> <PUBCHEM_XREF_EXT_ID>
MLS000552974

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1124686  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17507930
  -OEChem-12011704032D

 41 45  0     1  0  0  0  0  0999 V2000
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7572    2.7355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -2.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    3.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    5.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    2.6762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    3.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944    3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5573    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    7.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    9.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829   -3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    9.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -5.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  2  0  0  0  0
  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17507930

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000555030

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 04360961
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000555030
N-Cyclohexyl-2-(4-fluoro-phenyl)-2-{phenethyl-[2-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-acetyl]-amino}-acetamide
SMR000170942

> <PUBCHEM_XREF_EXT_ID>
MLS000555030

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3184643  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
18  21  3

$$$$
17507929
  -OEChem-12011704032D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.0031    3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -7.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -7.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    4.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -8.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793  -10.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -8.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -5.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912  -11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670  -11.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433  -11.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17507929

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000555034

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00709881
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-[(2-Methoxy-4-thiocyanato-phenylamino)-methylene]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one
MLS000555034
SMR000171658

> <PUBCHEM_XREF_EXT_ID>
MLS000555034

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5439913  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17507141
  -OEChem-12011704032D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.0031    3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -5.8564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1544   -7.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -4.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -6.2341    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  4   3  -1   5  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17507141

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000569056

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00669228
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid (3-nitro-5-phenoxy-phenyl)-amide
MLS000569056
SMR000175772

> <PUBCHEM_XREF_EXT_ID>
MLS000569056

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3115023  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17506421
  -OEChem-12011704032D

 19 20  0     0  0  0  0  0  0999 V2000
    2.3009  -10.3551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2226  -10.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -9.7497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17506421

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000573839

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6557607
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000573839
N-methyl-4-(2-nitrovinyl)-N-phenylaniline
SMR000195428

> <PUBCHEM_XREF_EXT_ID>
MLS000573839

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
883460  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17506018
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
    4.4505    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    6.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -4.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -0.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -7.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -8.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    8.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    8.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17506018

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000569210

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 02859604
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Cyano-3-(1-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-1H-indol-3-yl)-N-m-tolyl-acrylamide
MLS000569210
SMR000177745

> <PUBCHEM_XREF_EXT_ID>
MLS000569210

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1140587  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17504720
  -OEChem-12011704032D

 52 57  0     1  0  0  0  0  0999 V2000
    1.7839   -0.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2379   -0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    8.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -5.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    8.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5756   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   11.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -4.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -4.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.2700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8200    3.8300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4800    1.5300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0400    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9100    2.2700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1200    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2500    1.5300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1200    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5135    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    6.0008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9100   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7106    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.2426    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0454    6.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    8.2806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0975   -2.9862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1050   -4.4861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5069   -4.4992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4606    9.0599    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5296    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -5.2426    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4933   10.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5164    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   11.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   11.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -6.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
 35  1  1  1  0  0  0
 32  2  1  6  0  0  0
  2 44  1  0  0  0  0
  3 35  1  0  0  0  0
  3 42  1  0  0  0  0
 39  4  1  6  0  0  0
 40  5  1  6  0  0  0
 41  6  1  1  0  0  0
 43  7  1  6  0  0  0
  8 44  2  0  0  0  0
 45  9  1  6  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 51  1  0  0  0  0
 12 51  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  1  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  1  0  0  0
 17 23  1  6  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  1  0  0  0
 25 28  1  1  0  0  0
 25 29  1  0  0  0  0
 27 33  1  0  0  0  0
 27 36  1  6  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 32 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 41 45  1  0  0  0  0
 42 45  1  0  0  0  0
 42 47  1  0  0  0  0
 43 46  1  0  0  0  0
 44 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17504720

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000563477

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: K H Lee - Univ. of North Carolina - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: YK-0509
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
Cumingianoside A
MLS000563477
SMR000232279

> <PUBCHEM_XREF_EXT_ID>
MLS000563477

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
12004529  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
35  1  5
13  19  5
14  16  6
15  26  5
17  23  6
18  24  5
32  2  6
22  31  5
25  28  5
27  36  6
39  4  6
42  47  3
40  5  6
41  6  5
43  7  6
45  9  6

$$$$
17504617
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
    3.3299   -5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    6.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -4.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -0.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -7.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -8.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824   -8.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    8.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    8.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17504617

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000569212

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 02859609
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Cyano-N-(3,5-dimethyl-phenyl)-3-(1-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-1H-indol-3-yl)-acrylamide
MLS000569212
SMR000177747

> <PUBCHEM_XREF_EXT_ID>
MLS000569212

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5446513  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17504595
  -OEChem-12011704032D

 33 37  0     0  0  0  0  0  0999 V2000
   -0.0531    3.4722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    8.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   16.3698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    5.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   10.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    7.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   10.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   12.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    9.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   13.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   12.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   15.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   14.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   14.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17504595

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000569095

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 04371565
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000569095
N-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-2-(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
SMR000172759

> <PUBCHEM_XREF_EXT_ID>
MLS000569095

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1172084  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17504128
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
    3.3299   -5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    6.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -4.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -0.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -7.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -8.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377   -5.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    8.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    8.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 25 32  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17504128

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000569127

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 02859629
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Cyano-N-(2,5-dimethyl-phenyl)-3-(1-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-1H-indol-3-yl)-acrylamide
MLS000569127
SMR000177749

> <PUBCHEM_XREF_EXT_ID>
MLS000569127

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1140643  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17504011
  -OEChem-12011704032D

 34 36  0     1  0  0  0  0  0999 V2000
  -11.4068    6.6328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9135    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1074    5.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1248    5.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5313    7.8517    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.9296    6.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142    4.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1467    9.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2670   10.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6388    9.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4227    6.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8794   11.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211    4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6009    6.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2511   10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3714   11.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1756   12.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -4.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 30  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 20  1  0  0  0  0
 15 23  2  0  0  0  0
 15 27  1  0  0  0  0
 16 24  2  0  0  0  0
 17 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 30  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 29 31  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17504011

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000547831

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 02172828
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-(5-{[2-(Methanesulfonyl-m-tolyl-amino)-acetyl]-hydrazonomethyl}-furan-2-yl)-benzoic acid ethyl ester
MLS000547831
SMR000172094

> <PUBCHEM_XREF_EXT_ID>
MLS000547831

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9594805  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17504006
  -OEChem-12011704032D

 34 38  0     0  0  0  0  0  0999 V2000
   -3.6213    3.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    3.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    9.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   10.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578    9.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    5.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    6.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    6.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    7.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    9.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   10.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   10.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111   11.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   11.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   13.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8095   14.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5603   13.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095   14.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4088   15.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17504006

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000591632

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-32413
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-Dioxo-2-quinolin-5-yl-2,3-dihydro-1H-isoindole-5-carboxylic acid 2-oxo-2-p-tolyl-ethyl ester
MLS000591632
SMR000218667

> <PUBCHEM_XREF_EXT_ID>
MLS000591632

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1217389  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17433418
  -OEChem-12011704032D

 22 24  0     0  0  0  0  0  0999 V2000
    7.7622    3.7904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -5.2503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3028   -4.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873    3.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    4.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17433418

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000578249

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7233903
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-(4-chlorobenzyl)-3-(2-nitrovinyl)-1H-indole
MLS000578249
SMR000197658

> <PUBCHEM_XREF_EXT_ID>
MLS000578249

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
896591  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17433243
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928   -0.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8042   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8091    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -3.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   -2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0999   -1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 22 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17433243

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000579509

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7643503
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000579509
N-(2,5-dimethylphenyl)-2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetamide
SMR000198944

> <PUBCHEM_XREF_EXT_ID>
MLS000579509

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1189600  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17433104
  -OEChem-12011704032D

 28 31  0     0  0  0  0  0  0999 V2000
    6.6320   -2.9727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    7.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    5.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    5.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    5.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17433104

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000574693

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6720338
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-thiophenecarboxylate
MLS000574693
SMR000196121

> <PUBCHEM_XREF_EXT_ID>
MLS000574693

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1324553  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17432705
  -OEChem-12011704032D

 28 30  0     1  0  0  0  0  0999 V2000
    6.2297   -5.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291  -12.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686  -12.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652  -12.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -8.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -9.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569  -14.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5553  -15.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534  -15.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501  -16.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481  -16.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465  -17.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17432705

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000579541

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7647983
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-(benzoylamino)-N-(1-methyl-3-phenylpropyl)benzamide
MLS000579541
SMR000198977

> <PUBCHEM_XREF_EXT_ID>
MLS000579541

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2945337  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
14  23  3

$$$$
17432191
  -OEChem-12011704032D

 24 27  0     0  0  0  0  0  0999 V2000
    6.2431   -5.2059    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -5.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -2.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -3.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -7.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -8.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -7.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17432191

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000576036

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5404967
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-bromo-N'-9H-fluoren-9-ylidenebenzohydrazide
MLS000576036
SMR000185776

> <PUBCHEM_XREF_EXT_ID>
MLS000576036

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2244730  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
3  5  1

$$$$
17416103
  -OEChem-12011704032D

 24 26  0     0  0  0  0  0  0999 V2000
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.3880    4.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290    0.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912    3.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436    3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1455    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3935    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934    5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17416103

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000572761

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6284573
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000572761
N-(2,4-dichlorophenyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzamide
SMR000194626

> <PUBCHEM_XREF_EXT_ID>
MLS000572761

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2275069  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17415968
  -OEChem-12011704032D

 35 38  0     0  0  0  0  0  0999 V2000
   10.8519   -1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    1.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8201    1.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    0.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    5.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3208    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0561    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    4.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0856    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5855    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3207    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8833    5.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0937    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 26  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  3  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17415968

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000581757

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7869808
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{4-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2-methoxyphenoxy}-N-(2-isopropylphenyl)acetamide
MLS000581757
SMR000200282

> <PUBCHEM_XREF_EXT_ID>
MLS000581757

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5740162  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17415890
  -OEChem-12011704032D

 27 29  0     1  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347    5.8458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4564    5.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8377    5.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    5.2441    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0998    3.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6998    3.7363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3050    5.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0549    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17415890

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000572983

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6509332
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000572983
N-(3-chloro-4-methylphenyl)-3-nitro-4-[(tetrahydro-2-furanylmethyl)amino]benzamide
SMR000195291

> <PUBCHEM_XREF_EXT_ID>
MLS000572983

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2900569  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
22  21  3

$$$$
17413118
  -OEChem-12011704032D

 35 39  0     0  0  0  0  0  0999 V2000
   -6.2452    3.1579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0005    5.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7029    7.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    8.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3986    5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    6.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6968    6.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6981    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9966    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4034    3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999    5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    7.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0986    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994    8.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6942    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2913    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9888    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2874    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    9.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 34  1  0  0  0  0
  7 24  2  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  2  0  0  0  0
 14 27  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 29  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17413118

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000581961

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7912904
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000581961
N-({[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]amino}carbonothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMR000200569

> <PUBCHEM_XREF_EXT_ID>
MLS000581961

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1254639  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17413115
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
   10.8519   -1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    1.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8201    1.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    0.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    5.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3208    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0561    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0856    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5855    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3207    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 26  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  3  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17413115

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000550760

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 06525159
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{4-[2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy}-N-o-tolyl-acetamide
MLS000550760
SMR000178413

> <PUBCHEM_XREF_EXT_ID>
MLS000550760

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5769124  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17412604
  -OEChem-12011704032D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.5549    3.6021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.9049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856    9.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846    7.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836    9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846   10.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1229   10.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17412604

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000578724

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5545493
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000578724
N-{[(4-ethoxy-2-nitrophenyl)amino]carbonothioyl}-3-(4-methylphenyl)acrylamide
SMR000186216

> <PUBCHEM_XREF_EXT_ID>
MLS000578724

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5340559  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17411993
  -OEChem-12011704032D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.7979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6432    3.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -5.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    2.9979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -9.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -9.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -7.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17411993

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000575834

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6972396
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[2-ethoxy-4-(2-nitrovinyl)phenoxy]-N-(2-methylphenyl)acetamide
MLS000575834
SMR000196870

> <PUBCHEM_XREF_EXT_ID>
MLS000575834

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2295300  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17411727
  -OEChem-12011704032D

 32 35  0     0  0  0  0  0  0999 V2000
    1.3039   -3.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    1.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -3.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3365    3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    5.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930    6.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -5.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8895    8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    7.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8899    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1885    7.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4880    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1891   10.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4877    8.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5273   10.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17411727

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000326532

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Key Organics Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: 7N-831
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000326532
SMR000179109
ethyl 3-(2-{2-[(E)-(4-methylphenyl)methylidene]hydrazino}-2-oxoethoxy)pyrido[1,2-a]indole-10-carboxylate

> <PUBCHEM_XREF_EXT_ID>
MLS000326532

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9559971  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17410596
  -OEChem-12011704032D

 30 33  0     0  0  0  0  0  0999 V2000
   -8.0175    8.1376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.6939    8.1689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333    5.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7897    3.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0707    6.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0607    7.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3748    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3547    8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6587    7.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6688    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 20  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17410596

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000550256

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 02518173
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,4-Dichloro-N-[3-methoxy-4-(2-oxo-2H-chromen-3-yl)-phenyl]-benzamide
MLS000550256
SMR000177602

> <PUBCHEM_XREF_EXT_ID>
MLS000550256

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3141845  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17409568
  -OEChem-12011704032D

 34 37  0     0  0  0  0  0  0999 V2000
   -6.4987   -2.7098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113    2.9918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    8.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    9.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1030   -1.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    3.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    3.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    8.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8118    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8042   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8091    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1112    2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    7.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   10.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4122    3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7094    2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4049    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7057    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1433   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7435    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  3  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17409568

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000546901

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Key Organics Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: 9R-0385
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-(3-chloro-4-methoxybenzyl)-6,7-dimethoxy-2-[(4-methylbenzyl)sulfanyl]-4(3H)-quinazolinimine
MLS000546901
SMR000180099

> <PUBCHEM_XREF_EXT_ID>
MLS000546901

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1489267  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17409217
  -OEChem-12011704032D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347    5.8458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4564    5.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2855   -0.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    5.2441    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.0998    3.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    2.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9985    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6998    3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9933    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2897    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3002    3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5914    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5966    2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 22 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17409217

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000546148

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-918/15588045
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-[2-(3-hydroxybenzylidene)hydrazino]-3-nitro-N-(4-methylphenyl)benzamide
MLS000546148
SMR000162148

> <PUBCHEM_XREF_EXT_ID>
MLS000546148

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9648076  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17409038
  -OEChem-12011704032D

 32 35  0     0  0  0  0  0  0999 V2000
   11.4918   -4.8302    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1160   -2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9640   -2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0842    0.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153   -2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8506   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3504   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5849    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3201    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3497   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8200    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8496   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5848    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 24  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17409038

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000324461

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AN-648/41220756
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{4-[2-(1-benzofuran-2-ylcarbonyl)carbohydrazonoyl]-2-bromophenoxy}-N-phenylacetamide
MLS000324461
SMR000160814

> <PUBCHEM_XREF_EXT_ID>
MLS000324461

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6871588  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17409022
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
    2.6003   -1.4977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382   -2.9695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328   -3.6062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   -0.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -1.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119   -4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  2  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 28  2  0  0  0  0
  9 17  3  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  2  0  0  0  0
 22 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17409022

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000539044

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-777/36504049
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
MLS000539044
SMR000164122

> <PUBCHEM_XREF_EXT_ID>
MLS000539044

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1717753  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17407106
  -OEChem-12011704032D

 32 35  0     0  0  0  0  0  0999 V2000
   11.4918   -4.8302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1160   -2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9640   -2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0842    0.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153   -2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8506   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3504   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5849    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3201    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3497   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8200    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8496   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5848    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 24  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17407106

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000325460

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AN-648/41220762
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{4-[2-(1-benzofuran-2-ylcarbonyl)carbohydrazonoyl]-2-chlorophenoxy}-N-phenylacetamide
MLS000325460
SMR000160815

> <PUBCHEM_XREF_EXT_ID>
MLS000325460

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6871590  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17401933
  -OEChem-12011704032D

 26 27  0     0  0  0  0  0  0999 V2000
   11.8512   -0.0539    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17401933

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000521446

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 5018-0012
MLSMR_COMPOUND_CLASS: DC
SALT: 1 iodide ion

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000521446
SMR000131854

> <PUBCHEM_XREF_EXT_ID>
MLS000521446

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
11957214  1
24841  2
11957215  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17401924
  -OEChem-12011704032D

 26 27  0     0  0  0  0  0  0999 V2000
   13.3519    0.5544    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5511   -1.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17401924

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000521447

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 5018-0013
MLSMR_COMPOUND_CLASS: DC
SALT: 1 iodide ion

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000521447
SMR000131855

> <PUBCHEM_XREF_EXT_ID>
MLS000521447

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
11957207  1
24841  2
11957208  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17401868
  -OEChem-12011704032D

 31 35  0     0  0  0  0  0  0999 V2000
   -6.2772   -3.1068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631    0.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -3.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268    2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716    0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -5.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4648    3.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0470    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9245    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17401868

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000521226

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K806-0051
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000521226
SMR000131634

> <PUBCHEM_XREF_EXT_ID>
MLS000521226

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5051223  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17401132
  -OEChem-12011704032D

 36 41  0     0  0  0  0  0  0999 V2000
    4.1306   -6.7602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -9.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -4.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722  -15.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -5.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754  -12.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -7.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -8.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243  -11.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325  -10.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -6.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -8.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663  -12.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256  -13.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172  -13.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764  -14.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -9.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -9.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 23  2  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17401132

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000325248

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AN-698/40780195
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-[2-(1H-indol-3-yl)ethyl]-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2-(phenylimino)-1,3-thiazolidin-4-one
MLS000325248
SMR000160963

> <PUBCHEM_XREF_EXT_ID>
MLS000325248

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9512005  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17388490
  -OEChem-12011704032D

 32 34  0     1  0  0  0  0  0999 V2000
   -7.7790   13.9650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    5.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8367    7.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    7.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    9.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8033    5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904   10.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923   10.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833   12.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850   12.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869   12.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1006    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1422    5.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0963    7.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 22  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17388490

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000571077

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0515-5741
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000571077
SMR000150696

> <PUBCHEM_XREF_EXT_ID>
MLS000571077

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3930624  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
19  24  3

$$$$
17387727
  -OEChem-12011704032D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.0312    5.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    7.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6531   14.8597    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9736   13.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    7.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168    8.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1668   13.7626    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4984    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    6.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3229    9.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0514   12.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4413   11.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7096    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8147   10.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5432   12.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4249   11.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 19  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17387727

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000544564

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/40605284
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000544564
N'-{3-nitrobenzylidene}-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furohydrazide
SMR000159650

> <PUBCHEM_XREF_EXT_ID>
MLS000544564

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6874283  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17387555
  -OEChem-12011704032D

 38 42  0     0  0  0  0  0  0999 V2000
   -7.5317   -3.6272    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    3.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   10.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1514    8.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9341    9.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    7.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   11.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825   11.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0361   12.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   10.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3906    6.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9875   13.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5412   13.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0169   14.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 34  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 21 31  2  0  0  0  0
 21 32  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 27 34  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17387555

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000325424

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AF-399/15392217
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{[3-(4-bromophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]acetohydrazide
MLS000325424
SMR000162978

> <PUBCHEM_XREF_EXT_ID>
MLS000325424

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
6873297  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17387416
  -OEChem-12011704032D

 25 27  0     0  0  0  0  0  0999 V2000
   -4.2067    3.2905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3432    5.8378    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.3741    6.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5460    1.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    1.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0137    1.9040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861    5.4720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.8198    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035    4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3271    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1728    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    3.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9042    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17387416

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000538696

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/41923164
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-nitro-1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
MLS000538696
SMR000160092

> <PUBCHEM_XREF_EXT_ID>
MLS000538696

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
998685  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17387166
  -OEChem-12011704032D

 30 32  0     0  0  0  0  0  0999 V2000
   14.0685    3.6977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1256    1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307    6.2994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6525    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    1.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    3.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433   -0.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6967    5.6904    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7102    4.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4763    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9299    3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1826    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  CHG  2   5  -1  12   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17387166

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000545231

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/15360744
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetamide
MLS000545231
SMR000159482

> <PUBCHEM_XREF_EXT_ID>
MLS000545231

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5195616  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17387134
  -OEChem-12011704032D

 36 40  0     0  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -7.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151  -10.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985  -11.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -6.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -9.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564  -10.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789  -10.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527  -12.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316  -12.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117  -10.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621  -13.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4122  -10.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173  -13.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201  -12.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076  -12.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  2  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17387134

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000539132

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/41023007
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000539132
N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1,3-diphenyl-1H-pyrazole-4-carboxamide
SMR000159856

> <PUBCHEM_XREF_EXT_ID>
MLS000539132

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1763075  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17386933
  -OEChem-12011704032D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0909   -0.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1491   -1.4223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.1860   -1.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181   -3.6153    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1399   -3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5440    2.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0123    3.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010    1.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0484   -0.6278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1821   -3.0099    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.4010    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7502    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7578    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042    4.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  4   3  -1   5  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17386933

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000324579

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/41923462
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-nitro-N-[3-nitro-5-(4-methoxyphenoxy)phenyl]-1-methyl-1H-pyrazole-3-carboxamide
MLS000324579
SMR000160125

> <PUBCHEM_XREF_EXT_ID>
MLS000324579

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
4576185  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17386195
  -OEChem-12011704032D

 26 28  0     0  0  0  0  0  0999 V2000
   -4.2067    3.2905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3432    5.8378    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.3741    6.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    1.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5460    1.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0137    1.9040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861    5.4720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.8198    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035    4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3271    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1728    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    3.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9042    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17386195

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000538647

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/41923361
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000538647
N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitro-1-methyl-1H-pyrazole-3-carboxamide
SMR000160112

> <PUBCHEM_XREF_EXT_ID>
MLS000538647

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
998879  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
16952961
  -OEChem-12011704032D

 31 36  0     1  0  0  0  0  0999 V2000
   -4.5201   -1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -8.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -2.2233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1236    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -6.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -6.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -8.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
16952961

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000525986

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00822713
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-(4-Methoxy-phenyl)-3,4-dihydro-1-oxa-4-aza-dibenzo[c,g]phenanthren-2-one
MLS000525986
SMR000116460

> <PUBCHEM_XREF_EXT_ID>
MLS000525986

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2868950  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  15  3

$$$$
14746275
  -OEChem-12011704032D

 31 33  0     1  0  0  0  0  0999 V2000
   -5.1822    4.0639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    4.6666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    5.8664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2098    7.6730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.1789    5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549   12.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    9.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567   10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521   12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   12.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   12.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0975    9.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 21 27  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14746275

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000532149

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5159192
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(1-naphthyl)-N-[2,2,2-trichloro-1-({[(2,5-dimethylphenyl)amino]carbonothioyl}amino)ethyl]acetamide
MLS000532149
SMR000137090

> <PUBCHEM_XREF_EXT_ID>
MLS000532149

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2831455  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  7  3

$$$$
14740808
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
   -4.9185    5.4192    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   16.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   15.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   12.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752   16.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   10.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   12.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4884   14.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   14.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446   12.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472   15.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  2  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14740808

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000556326

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-48125
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000556326
SMR000147643

> <PUBCHEM_XREF_EXT_ID>
MLS000556326

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9620303  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14739317
  -OEChem-12011704032D

 33 35  0     0  0  0  0  0  0999 V2000
    2.6747   -6.1134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -2.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -8.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -8.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -7.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -7.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -6.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -8.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -9.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -9.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -9.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
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 22 28  2  0  0  0  0
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 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14739317

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000533195

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5680391
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000533195
SMR000140633
ethyl 2-[(4-acetyl-5-anilino-2-thienyl)carbonyl]-3-(4-nitrophenyl)acrylate

> <PUBCHEM_XREF_EXT_ID>
MLS000533195

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5725106  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14737062
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
    1.4118   -1.7321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    2.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    7.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    5.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   12.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.7653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -1.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   12.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   14.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    8.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   12.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   12.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   15.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   14.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    9.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    5.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   14.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   12.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  3  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 23 32  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14737062

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000519244

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 5091-1863
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000519244
SMR000129663

> <PUBCHEM_XREF_EXT_ID>
MLS000519244

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9550885  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14733418
  -OEChem-12011704032D

 33 36  0     0  0  0  0  0  0999 V2000
    1.4118   -1.7321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    2.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    5.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    7.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   12.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.7653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -1.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    8.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   12.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   14.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    9.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   12.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   15.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   12.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   14.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5754    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   14.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  3  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14733418

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000519245

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 5091-1864
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000519245
SMR000129664

> <PUBCHEM_XREF_EXT_ID>
MLS000519245

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
9550488  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14732520
  -OEChem-12011704032D

 30 32  0     1  0  0  0  0  0999 V2000
   -5.1822    4.0639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    4.6666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    5.8664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2098    7.6730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549   12.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    9.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   12.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521   12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567   10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0907   12.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14732520

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000532147

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5159188
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(1-naphthyl)-N-[2,2,2-trichloro-1-({[(4-methylphenyl)amino]carbonothioyl}amino)ethyl]acetamide
MLS000532147
SMR000137088

> <PUBCHEM_XREF_EXT_ID>
MLS000532147

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2831451  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  7  3

$$$$
14730541
  -OEChem-12011704032D

 28 30  0     0  0  0  0  0  0999 V2000
    1.4771    0.2405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -2.9968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -6.5832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -6.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -4.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -6.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -6.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -4.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -5.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14730541

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000554390

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK1S-54731
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{1-[(Z)-1-Benzoyl-2-(2-chloro-phenyl)-vinyl]-1H-pyridin-2-ylidene}-malononitrile
MLS000554390
SMR000146707

> <PUBCHEM_XREF_EXT_ID>
MLS000554390

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
5797751  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
7  10  1

$$$$
14729102
  -OEChem-12011704032D

 29 30  0     0  0  0  0  0  0999 V2000
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.1172   12.1777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7649   16.2196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.9011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.7004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.1009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834    9.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    8.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794   12.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0759   12.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7691   15.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0707   14.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778   12.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726   14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  2  0  0  0  0
 10 17  2  0  0  0  0
 10 19  1  0  0  0  0
 11 28  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 29  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14729102

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000539628

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Key Organics Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: 2G-032
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000539628
N-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy}-N-({[(2,4-dichlorobenzyl)oxy]imino}methyl)urea
SMR000125286

> <PUBCHEM_XREF_EXT_ID>
MLS000539628

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
16412947  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14724116
  -OEChem-12011704032D

 28 31  0     0  0  0  0  0  0999 V2000
   -2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    5.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  2  0  0  0  0
 19 28  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14724116

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000525392

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00313227
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000525392
SMR000122266
[4,6-Bis-(3,5-dimethyl-pyrazol-1-yl)-[1,3,5]triazin-2-yl]-o-tolyl-amine

> <PUBCHEM_XREF_EXT_ID>
MLS000525392

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1077243  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
7972135
  -OEChem-12011704032D

 26 30  0     1  0  0  0  0  0999 V2000
   -3.7033    0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -2.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    2.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.6419    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1848   -1.3825    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9010    0.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1848    1.6047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4691   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3639   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
7972135

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000110473

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6466253
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000110473
SMR000106402

> <PUBCHEM_XREF_EXT_ID>
MLS000110473

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
2899176  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
6  10  3
7  14  3
8  11  3

$$$$
4264384
  -OEChem-12011704032D

 32 34  0     0  0  0  0  0  0999 V2000
    2.6036   -5.9971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -5.4077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -7.2054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -6.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -5.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -9.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160  -14.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -6.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155  -11.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -7.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -9.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121  -10.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146  -12.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165  -12.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149  -14.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168  -14.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 27  2  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4264384

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000052909

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7990929
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
MLS000052909
SMR000082759

> <PUBCHEM_XREF_EXT_ID>
MLS000052909

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1259370  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
4256964
  -OEChem-12011704032D

 30 33  0     0  0  0  0  0  0999 V2000
   -9.1436   -3.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268   -1.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3935   -1.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1455   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3487   -3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4210   -1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6340   -2.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8481   -4.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9204   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8335   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4256964

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000051880

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7952567
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-ethoxy-N-{3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}benzamide
MLS000051880
SMR000081011

> <PUBCHEM_XREF_EXT_ID>
MLS000051880

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
1026625  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
4248883
  -OEChem-12011704032D

 32 36  0     0  0  0  0  0  0999 V2000
    8.3223   -6.0835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -2.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    1.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    0.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6309   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959   -4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1639   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -3.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4248883

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000087458

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C226-4097
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000087458
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-7-methoxy-4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxamide
SMR000023681

> <PUBCHEM_XREF_EXT_ID>
MLS000087458

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3242904  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
4244359
  -OEChem-12011704032D

 26 29  0     0  0  0  0  0  0999 V2000
   -8.5633   -3.1124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -2.2855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -3.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -5.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -5.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5383   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4244359

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000043174

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 5524-0038
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]nicotinamide
MLS000043174
SMR000019795

> <PUBCHEM_XREF_EXT_ID>
MLS000043174

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3238969  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
4243278
  -OEChem-12011704032D

 30 31  0     0  0  0  0  0  0999 V2000
    2.6036   -5.9971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -5.4077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -7.2054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -6.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -5.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -9.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -6.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155  -11.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -7.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -9.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121  -10.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164  -12.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191  -13.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5545  -12.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4243278

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000086266

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C071-0355
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000086266
N-isopropyl-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
SMR000021775

> <PUBCHEM_XREF_EXT_ID>
MLS000086266

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
3238021  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
844649
  -OEChem-12011704032D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.9091    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235   -5.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -1.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811   -7.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -5.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -8.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -6.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -8.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -9.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774   -9.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784  -10.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4167   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  3  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
844649

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000032174

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 05989293
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-[2-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-ethyl]-3-m-tolyl-urea
MLS000032174
SMR000006007

> <PUBCHEM_XREF_EXT_ID>
MLS000032174

> <PUBCHEM_EXT_DATASOURCE_URL>
http://mlsmr.evotec.com/MLSMR_HomePage/

> <PUBCHEM_CID_ASSOCIATIONS>
646981  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
