85305087
  -OEChem-12011704042D

 29 32  0     1  0  0  0  0  0999 V2000
   -5.2209   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    4.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    6.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.7885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0440    0.3467    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3032    2.5367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    6.2919    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8945    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    8.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    6.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    7.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2 24  2  0  0  0  0
 10  3  1  1  0  0  0
  3 24  1  0  0  0  0
 25  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  1  0  0  0
 10 16  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 23  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85305087

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002554389

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: HollisEden Pharmaceuticals
MLSMR_SUPPLIER_STRUCTURE_ID: HE_12814
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002554389
SMR001475670

> <PUBCHEM_XREF_EXT_ID>
MLS002554389

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

> <PUBCHEM_CID_ASSOCIATIONS>
44263724  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
10  3  5
25  4  5
5  19  5
6  14  3
7  13  3
8  15  3
9  21  5

$$$$
85200958
  -OEChem-12011704042D

 20 22  0     0  0  0  0  0  0999 V2000
    7.7700   -3.7717    0.0000 Br  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
    2.0825    2.3453    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
    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
   -1.0028    1.5132    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
   -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
   -2.3155   -0.7475    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
   -3.3560    1.3452    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
    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
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  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>
85200958

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002473339

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Gunda I Georg - Univ. of Minnesota - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: GPHR-00104492
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002473339
SMR001397433

> <PUBCHEM_XREF_EXT_ID>
MLS002473339

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

> <PUBCHEM_CID_ASSOCIATIONS>
17680296  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85200862
  -OEChem-12011704042D

 40 43  0     1  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    2.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    9.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   11.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    0.3467    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0440    1.7885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3032    2.5367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.8067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2977    4.0378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2560    4.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    9.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   10.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   11.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 18  2  1  6  0  0  0
  3 19  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
 30  6  1  1  0  0  0
  7 36  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  1  0  0  0
 12 21  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 20  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 28  1  0  0  0  0
 19 31  1  1  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 27 30  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85200862

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002473132

> <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: (KNS-07)
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002473132
SMR001397228
cucurbitacin B

> <PUBCHEM_XREF_EXT_ID>
MLS002473132

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

> <PUBCHEM_CID_ASSOCIATIONS>
5352002  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  24  5
11  26  5
12  21  3
13  19  3
15  27  3
19  31  5
18  2  6
30  6  5
9  22  6

$$$$
85149106
  -OEChem-12011704042D

 34 38  0     1  0  0  0  0  0999 V2000
    1.1168   -0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    7.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    2.8830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7649    3.5614    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1532    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    5.0877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.3906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1216    5.7999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4760    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    5.0198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1532    0.6444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0537    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    5.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    0.6784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7672    5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    7.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    7.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0984    6.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    8.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    6.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    4.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 18  2  1  1  0  0  0
  3 26  1  0  0  0  0
 28  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  6  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  1  6  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  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>
85149106

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002473291

> <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: (YSK-90)
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002473291
SMR001397379
theasapogenol D

> <PUBCHEM_XREF_EXT_ID>
MLS002473291

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

> <PUBCHEM_CID_ASSOCIATIONS>
44144288  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  29  6
11  21  5
13  20  3
18  2  5
28  4  6
5  22  5
6  23  6
8  17  3
9  26  6

$$$$
85149018
  -OEChem-12011704042D

 39 43  0     0  0  0  0  0  0999 V2000
    4.2129   -8.0931    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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
    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
   -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
   -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
    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
  -10.3970    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -7.4833    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
    6.5525   -8.2211    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
    7.8444   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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
  8 16  2  0  0  0  0
  9 23  2  0  0  0  0
 10 29  1  0  0  0  0
 10 34  1  0  0  0  0
 11 23  1  0  0  0  0
 11 32  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 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  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>
85149018

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002472295

> <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: UTMB01019
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002472295
SMR001395446

> <PUBCHEM_XREF_EXT_ID>
MLS002472295

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

> <PUBCHEM_CID_ASSOCIATIONS>
44144212  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85148499
  -OEChem-12011704042D

 37 41  0     0  0  0  0  0  0999 V2000
    4.2129   -8.0931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.5752   -3.6089    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
   -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
    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
    3.9270   -5.2425    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
   -7.7970    2.9963    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
   -9.0917    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -7.4833    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
    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
  -10.1329    1.3377    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
    7.8444   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85148499

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002302639

> <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: UTMB00614
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002302639
SMR001318667

> <PUBCHEM_XREF_EXT_ID>
MLS002302639

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

> <PUBCHEM_CID_ASSOCIATIONS>
44143841  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85148495
  -OEChem-12011704042D

 39 43  0     0  0  0  0  0  0999 V2000
    4.2129   -8.0931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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
    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
   -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
   -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
    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
  -10.3970    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -7.4833    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
    6.5525   -8.2211    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
    7.8444   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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
  8 16  2  0  0  0  0
  9 23  2  0  0  0  0
 10 29  1  0  0  0  0
 10 34  1  0  0  0  0
 11 23  1  0  0  0  0
 11 32  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 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  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>
85148495

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002302630

> <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: UTMB00605
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002302630
SMR001318658

> <PUBCHEM_XREF_EXT_ID>
MLS002302630

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

> <PUBCHEM_CID_ASSOCIATIONS>
44143837  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85148493
  -OEChem-12011704042D

 34 38  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
    1.5752   -3.6089    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
   -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
    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
    3.9270   -5.2425    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
   -6.4992    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0917    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -6.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -7.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -7.5334    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
  -10.1329    1.3377    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  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  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
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  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>
85148493

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002302624

> <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: UTMB00599
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002302624
SMR001318652

> <PUBCHEM_XREF_EXT_ID>
MLS002302624

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

> <PUBCHEM_CID_ASSOCIATIONS>
44143835  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85146748
  -OEChem-12011704042D

 34 37  0     0  0  0  0  0  0999 V2000
   -2.6111   -0.7486    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
    3.8911    1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    3.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    9.4376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717    7.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    8.2376    0.0000 N   0  3  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
   -2.6111    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
   -3.9086    1.5029    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
    2.5929   -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
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    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
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    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
   -1.2688    7.4976    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
    3.8894    2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.7017    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
   -3.8669    7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    3.1456    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 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  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
 17 18  2  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
85146748

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002391794

> <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: ISUPSL100868
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002391794
SMR001355759

> <PUBCHEM_XREF_EXT_ID>
MLS002391794

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

> <PUBCHEM_CID_ASSOCIATIONS>
44142604  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
85146406
  -OEChem-12011704042D

 30 33  0     0  0  0  0  0  0999 V2000
    3.9029   -7.1943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -5.3922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -6.5921    0.0000 F   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
   -3.9091    1.5019    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 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
    0.0000    0.7486    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
   -1.2964   -1.4973    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
    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
    2.5967   -3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -5.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   -1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -2.9949    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
   -3.9072    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  2  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 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  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>
85146406

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002402800

> <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: ISUPSL100531
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002402800
SMR001370568

> <PUBCHEM_XREF_EXT_ID>
MLS002402800

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

> <PUBCHEM_CID_ASSOCIATIONS>
44142287  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
81066874
  -OEChem-12011704042D

 40 41  0     1  0  0  0  0  0999 V2000
   -3.3100   -4.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -4.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483   -0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    1.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    3.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.7300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5500   -3.5100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0400   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -3.5100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8100   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -2.7300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1900   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.2900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7000   -0.9900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4400    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.4300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6800   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    2.2900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8100   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -4.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    2.2900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.0700   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    0.2300    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 12  1  0  0  0  0
 17  3  1  1  0  0  0
 18  4  1  1  0  0  0
  5 31  1  0  0  0  0
  5 33  1  0  0  0  0
 20  6  1  1  0  0  0
  7 19  2  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  6  0  0  0
 13 26  2  0  0  0  0
 14 22  1  0  0  0  0
 14 29  1  6  0  0  0
 15 23  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  2  0  0  0  0
 25 28  1  0  0  0  0
 25 36  1  1  0  0  0
 26 32  1  0  0  0  0
 28 31  1  0  0  0  0
 31 39  1  1  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 35 38  2  0  0  0  0
 35 40  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>
81066874

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002320521

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Jeffrey Wright - Univ. of North Carolina, Wilmington - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: UNCW-CMS-20081106-11
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002320521
SMR001338806
amphidinolide B1

> <PUBCHEM_XREF_EXT_ID>
MLS002320521

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

> <PUBCHEM_CID_ASSOCIATIONS>
21773232  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
12  27  6
14  29  6
25  36  5
17  3  5
31  39  5
18  4  5
20  6  5
9  11  6

$$$$
81065964
  -OEChem-12011704042D

 43 48  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
    8.8372   -3.5946    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
   -1.5627    3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    9.7513    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
    1.2806   -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
    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
    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
    2.5978    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
    5.1965   -1.5004    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
    5.1990   -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
    6.4992   -3.7484    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
    7.7970   -2.9963    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
   -5.2039    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -8.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -6.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -7.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   10.3498    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 29  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  2  0  0  0  0
  7 25  1  0  0  0  0
  7 33  1  0  0  0  0
  8 37  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
81065964

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001144828

> <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: UTMB00330
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001144828
SMR000568217

> <PUBCHEM_XREF_EXT_ID>
MLS001144828

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

> <PUBCHEM_CID_ASSOCIATIONS>
42628103  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
81065963
  -OEChem-12011704042D

 39 43  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
    1.5752   -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
    5.2443   -7.4841    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
   -9.0880   -0.4589    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
    6.5495   -8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -9.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8415   -7.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697  -10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -8.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -9.7005    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 31  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  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
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
81065963

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001144824

> <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: UTMB00325
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001144824
SMR000568213

> <PUBCHEM_XREF_EXT_ID>
MLS001144824

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

> <PUBCHEM_CID_ASSOCIATIONS>
42628102  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
81065962
  -OEChem-12011704042D

 36 40  0     1  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
    1.5752   -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
    6.5777   -5.3496    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  3  0  0  0  0  0  0  0  0  0
    5.3841   -7.4628    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
   -9.0967    4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -7.7609    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  8 31  1  0  0  0  0
  8 35  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  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
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 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>
81065962

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001144822

> <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: UTMB00323
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001144822
SMR000568211

> <PUBCHEM_XREF_EXT_ID>
MLS001144822

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

> <PUBCHEM_CID_ASSOCIATIONS>
42628101  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
31  30  5

$$$$
81065959
  -OEChem-12011704042D

 48 53  0     1  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
    8.8372   -3.5946    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
   -1.5627    3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096    8.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   14.2501    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
    1.2806   -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
    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
    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
    2.5978    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
    3.8968    0.7501    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
    5.1965   -1.5004    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
    5.1990   -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
    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
    7.7970   -2.9963    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
    3.9066   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    5.9989    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6096   -6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127    9.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -8.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -6.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -7.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8117   10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136   10.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127   12.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8117   11.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136   11.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   14.8486    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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  2  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
 34  8  1  6  0  0  0
  9 36  1  0  0  0  0
  9 39  1  0  0  0  0
 10 45  1  0  0  0  0
 10 48  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  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 26  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 43  2  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  2  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
81065959

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001060964

> <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: UTMB00304
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001060964
SMR000568195

> <PUBCHEM_XREF_EXT_ID>
MLS001060964

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

> <PUBCHEM_CID_ASSOCIATIONS>
42628100  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
34  8  6

$$$$
81065958
  -OEChem-12011704042D

 41 46  0     1  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
   -8.8372    3.5946    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
   -3.9020    3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -5.3496    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
   -1.2989    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
   -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
   -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
   -2.5978   -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
    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
   -5.1965    1.5004    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
   -5.1990    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
   -6.4992    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    2.9963    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
    3.9270   -5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -5.9834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6096    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841   -7.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -7.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    8.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    6.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    7.5161    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 22  2  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 37  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 32 30  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  1  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
81065958

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001060962

> <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: UTMB00302
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001060962
SMR000568193

> <PUBCHEM_XREF_EXT_ID>
MLS001060962

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

> <PUBCHEM_CID_ASSOCIATIONS>
42628099  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
32  30  6

$$$$
81065957
  -OEChem-12011704042D

 44 49  0     0  0  0  0  0  0999 V2000
   -8.8372    3.5946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    5.8515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420    5.8472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    6.4492    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
    3.9150   -3.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -5.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246   -5.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -8.8316    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
    1.2806   -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
   -1.2989   -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
   -6.4992    3.7484    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
    3.9291   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -2.9797    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
   -6.5016    5.2492    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
    5.2351   -5.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337   -5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -7.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5588   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4318   -5.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -7.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
  8 18  2  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  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 39  2  0  0  0  0
 12 43  1  0  0  0  0
 13 42  3  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
81065957

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001060956

> <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: UTMB00294
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001060956
SMR000568187

> <PUBCHEM_XREF_EXT_ID>
MLS001060956

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

> <PUBCHEM_CID_ASSOCIATIONS>
42628098  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
74374082
  -OEChem-12011704042D

 52 54  0     0  0  0  0  0  0999 V2000
    2.8503   -3.5975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.1641    1.6566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    2.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2036    3.4563    0.0000 F   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
    5.1891   -5.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932   -0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    4.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5430    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5036    0.3063    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
   -1.2964    1.4973    0.0000 N   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
   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    5.9810    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
    3.8926   -1.4990    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
    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
    3.8904   -2.9990    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
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    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
    6.4885   -3.0029    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
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    5.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8306   -1.3602    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
    7.8036    5.2242    0.0000 C   0  0  0  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
    9.1075    5.9675    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
   10.1438    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2036    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5036    1.5063    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
   -5.1956    8.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    7.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 47  1  0  0  0  0
  4 47  1  0  0  0  0
  5 47  1  0  0  0  0
  6 20  2  0  0  0  0
  7 26  1  0  0  0  0
  7 38  1  0  0  0  0
  8 27  1  0  0  0  0
  8 39  1  0  0  0  0
  9 42  2  0  0  0  0
 10 48  2  0  0  0  0
 11 48  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 14 21  2  0  0  0  0
 14 31  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  2  0  0  0  0
 16 31  1  0  0  0  0
 16 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 42  1  0  0  0  0
 18 45  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 47 48  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
74374082

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002232298

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Nathanael S Gray - Dana Farber Cancer Institute - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: AMY001-197
MLSMR_COMPOUND_CLASS: NC
SALT: 1 2,2,2-trifluoroacetic acid

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002232298
SMR001307852

> <PUBCHEM_XREF_EXT_ID>
MLS002232298

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

> <PUBCHEM_CID_ASSOCIATIONS>
53313053  1
6422  2
42601360  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
56463333
  -OEChem-12011704042D

 21 20  0     0  0  0  0  0  0999 V2000
    7.5380    1.3388    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -2.2554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -2.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -5.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -5.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  4 12  2  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
56463333

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS002154197

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Prestwick Chemical, Inc.
MLSMR_SUPPLIER_STRUCTURE_ID: Prestw-92
MLSMR_COMPOUND_CLASS: SS
SALT: 1 water

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS002154197
SMR001233484
Zimelidine dihydrochloride monohydrate

> <PUBCHEM_XREF_EXT_ID>
MLS002154197

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

> <PUBCHEM_CID_ASSOCIATIONS>
24871308  1
313  2
962  2
5458656  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
56318611
  -OEChem-12011704042D

 24 26  0     1  0  0  0  0  0999 V2000
   -3.8056   -3.8680    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
   -7.7577  -10.3201    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9837  -11.4028    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
   -6.5581  -10.3492    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
   -3.3371   -5.2929    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
   -4.2150   -6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -5.2877    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
   -5.7095   -6.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -9.0677    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
    0.0000    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.4929   -7.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -9.1066    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
    0.0000    2.7000    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  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  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
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  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>
56318611

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001138960

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: UrkORgSynthesis Ltd
MLSMR_SUPPLIER_STRUCTURE_ID: PB71529612
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001138960
SMR000708702

> <PUBCHEM_XREF_EXT_ID>
MLS001138960

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

> <PUBCHEM_CID_ASSOCIATIONS>
24980426  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
18  23  3
19  24  3

$$$$
51090726
  -OEChem-12011704042D

 25 27  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
    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
    6.9352    0.3365    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
    7.0552    2.6770    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
   -1.0028   -1.5132    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
   -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
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    3.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911    4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7910    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    3.9477    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  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  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  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  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>
51090726

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001236573

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2749-0120
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001236573
SMR000812882

> <PUBCHEM_XREF_EXT_ID>
MLS001236573

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

> <PUBCHEM_CID_ASSOCIATIONS>
7422985  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
51090398
  -OEChem-12011704042D

 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
   -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
   -9.1120   -1.4950    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
   -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
  -17.5160   -3.2951    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  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 32  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 36  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
51090398

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001239478

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2019-0067
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001239478
SMR000807778

> <PUBCHEM_XREF_EXT_ID>
MLS001239478

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

> <PUBCHEM_CID_ASSOCIATIONS>
24892626  1
313  2
24892627  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
51089860
  -OEChem-12011704042D

 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
  -13.0360   -0.8674    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
   -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
  -11.8647   -2.9698    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
  -14.0565   -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
   -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
  -16.3340   -3.2265    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
  -17.8348   -3.2105    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  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  2  0  0  0  0
 15 16  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 32  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 36  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
51089860

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001239341

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2019-0829
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001239341
SMR000807807

> <PUBCHEM_XREF_EXT_ID>
MLS001239341

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

> <PUBCHEM_CID_ASSOCIATIONS>
24892559  1
313  2
24892560  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
51087146
  -OEChem-12011704042D

 42 45  0     1  0  0  0  0  0999 V2000
    5.0929   -0.9554    0.0000 Cl  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
   -3.9106    1.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3519   -5.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2853   -0.6051    0.0000 O   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
  -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
   -2.6111    0.7486    0.0000 N   0  0  3  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
  -13.3289   -3.2637    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
  -11.7120   -1.4885    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
  -15.5600   -1.9187    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
   -5.2109    0.7498    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
  -15.6065   -4.5325    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
   -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
   -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
   -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
  -10.4034    0.7591    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
   -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
   -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
  -13.9631   -6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4851   -0.5814    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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  8 18  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 33  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
51087146

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001239200

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2019-2607
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001239200
SMR000807899

> <PUBCHEM_XREF_EXT_ID>
MLS001239200

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

> <PUBCHEM_CID_ASSOCIATIONS>
24892212  1
313  2
24892213  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
51086414
  -OEChem-12011704042D

 35 38  0     0  0  0  0  0  0999 V2000
    7.1043   -0.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4936    0.0123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    1.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -2.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8207   -3.9030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.8533   -2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8162   -2.7031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.8770    2.6962    0.0000 N   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
   -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
   -5.1326   -1.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334   -1.2034    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
   -8.9063   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9135   -0.4503    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
    0.7168   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4821   -2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1971   -2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5135   -1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5206   -0.4628    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
    4.6043   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4758    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 21 28  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  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>
51086414

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001239376

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F2019-1712
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001239376
SMR000807865

> <PUBCHEM_XREF_EXT_ID>
MLS001239376

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

> <PUBCHEM_CID_ASSOCIATIONS>
24892073  1
313  2
24892074  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
50085935
  -OEChem-12011704042D

 25 26  0     1  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
    4.5392   -2.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -0.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    1.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -0.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.5030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9650   -1.9402    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
    2.5955   -3.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    0.2505    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
    3.6335   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -3.6019    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
    3.4418    3.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  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>
50085935

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001250387

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Gregory C Fu - Massachusetts Institute of Technology - MLI GCS
MLSMR_SUPPLIER_STRUCTURE_ID: FU_JMBII145B
MLSMR_COMPOUND_CLASS: NC
MLSMR_SUPPLIER_SAMPLE_COMMENTS: enantiomer enrichment: 86%

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001250387
SMR000798350

> <PUBCHEM_XREF_EXT_ID>
MLS001250387

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

> <PUBCHEM_CID_ASSOCIATIONS>
24856233  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  12  5

$$$$
49826343
  -OEChem-12011704042D

 33 37  0     0  0  0  0  0  0999 V2000
    9.8753   -7.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821  -10.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -3.8320    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
    3.6552   -2.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213   -6.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -2.8139    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
    8.6658   -5.1924    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
    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
    8.6753   -7.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -9.0924    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
   10.1561   -5.0220    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
   10.4546   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6812  -10.3905    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
    2.0825    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -9.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331  -11.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812  -10.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331  -11.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821  -11.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 25  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 21  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 29  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  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>
49826343

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001126998

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 30405361
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001126998
SMR000655156

> <PUBCHEM_XREF_EXT_ID>
MLS001126998

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

> <PUBCHEM_CID_ASSOCIATIONS>
24819299  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49817225
  -OEChem-12011704042D

 24 26  0     1  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   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    3.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    3.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    5.3810    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
    2.5929    0.7486    0.0000 C   0  0  3  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
   -3.9106    1.4992    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
    3.8911    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    6.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 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>
49817225

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001075734

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK2S-56980
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001075734
SMR000646224

> <PUBCHEM_XREF_EXT_ID>
MLS001075734

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

> <PUBCHEM_CID_ASSOCIATIONS>
24816775  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  16  3

$$$$
49734789
  -OEChem-12011704042D

 24 26  0     1  0  0  0  0  0999 V2000
    2.2051   -5.5626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1510   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -4.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -5.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  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 24  1  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>
49734789

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000911283

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Paul R Hanson - Univ. of Kansas - MLI PSL
MLSMR_SUPPLIER_STRUCTURE_ID: KUC102682N
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000911283
SMR000674069

> <PUBCHEM_XREF_EXT_ID>
MLS000911283

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

> <PUBCHEM_CID_ASSOCIATIONS>
24793607  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
7  11  6

$$$$
49734490
  -OEChem-12011704042D

 29 31  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
    0.0000    3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    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  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
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    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
    2.6003   -1.4977    0.0000 C   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
   -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
    1.2992    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    7.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -5.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052   -4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    8.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 20  2  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 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  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>
49734490

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116189

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D244-0327
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116189
SMR000625803

> <PUBCHEM_XREF_EXT_ID>
MLS001116189

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

> <PUBCHEM_CID_ASSOCIATIONS>
16014494  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49731358
  -OEChem-12011704042D

 33 36  0     0  0  0  0  0  0999 V2000
    3.7889    0.0269    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
   -8.8415    5.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    7.4790    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
   -3.6168   -1.4950    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
    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
   -2.3155   -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
    2.5889    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
   -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
   -7.5383    5.2194    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
   -6.2443    5.9781    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
    2.0825    2.3453    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
   -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
   -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
   -8.8479    7.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8114    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    8.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  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>
49731358

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000950549

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C301-7020
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000950549
SMR000622141

> <PUBCHEM_XREF_EXT_ID>
MLS000950549

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

> <PUBCHEM_CID_ASSOCIATIONS>
24792830  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49727851
  -OEChem-12011704042D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.6003   -1.4978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9381   -2.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    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
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517   -0.8677    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
    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
   -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
    0.0000   -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
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1554   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4054   -3.2815    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
  -11.3488   -1.8570    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 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49727851

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001223238

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 12632742
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
MLS001223238
SMR000613254

> <PUBCHEM_XREF_EXT_ID>
MLS001223238

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

> <PUBCHEM_CID_ASSOCIATIONS>
2993420  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49721930
  -OEChem-12011704042D

 27 29  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
    0.0000    3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    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  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
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    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
    2.6003   -1.4977    0.0000 C   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
   -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
    1.2992    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    7.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -5.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 20  2  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 19  1  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
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  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>
49721930

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116217

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D233-0869
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116217
SMR000625786

> <PUBCHEM_XREF_EXT_ID>
MLS001116217

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

> <PUBCHEM_CID_ASSOCIATIONS>
16446678  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49721929
  -OEChem-12011704042D

 29 31  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
    0.0000    3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -4.6559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    9.4530    0.0000 F   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  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
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    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
    2.6003   -1.4977    0.0000 C   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
   -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
    1.2992    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    7.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -6.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 22  2  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
 18 21  1  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 27  2  0  0  0  0
 26 27  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>
49721929

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116216

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D233-0828
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116216
SMR000625776

> <PUBCHEM_XREF_EXT_ID>
MLS001116216

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

> <PUBCHEM_CID_ASSOCIATIONS>
16446868  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49721831
  -OEChem-12011704042D

 28 30  0     0  0  0  0  0  0999 V2000
   -6.4994   -0.4568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    5.2440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5390    5.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    6.4440    0.0000 O   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
   -5.2004    2.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    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
   -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
   -6.4994    0.7432    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    5.9953    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
   -5.2003    7.4962    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
   -3.9029    8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010    8.2436    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
   -3.9060    9.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    9.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   10.4962    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
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  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>
49721831

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116166

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D233-0508
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116166
SMR000625771

> <PUBCHEM_XREF_EXT_ID>
MLS001116166

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

> <PUBCHEM_CID_ASSOCIATIONS>
16446093  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49721824
  -OEChem-12011704042D

 29 31  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
    0.0000    3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    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  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
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    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
    2.6003   -1.4977    0.0000 C   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
   -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
    1.2992    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    7.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -5.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052   -4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 20  2  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 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  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
 26 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49721824

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116157

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D233-0836
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116157
SMR000625780

> <PUBCHEM_XREF_EXT_ID>
MLS001116157

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

> <PUBCHEM_CID_ASSOCIATIONS>
16014341  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49721493
  -OEChem-12011704042D

 31 33  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
   -7.7912   -6.0076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8302   -5.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910   -4.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -2.0999    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
   -7.7921   -7.5084    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
   -2.5951   -3.0039    0.0000 N   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
   -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
   -2.5972   -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
   -3.8933   -3.7570    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
   -6.4915   -3.7571    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
   -3.8934   -5.2570    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
   -6.4935   -8.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916   -8.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944   -9.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939  -10.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946  -11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  8 16  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  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>
49721493

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001116377

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: D053-0343
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001116377
SMR000625582

> <PUBCHEM_XREF_EXT_ID>
MLS001116377

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

> <PUBCHEM_CID_ASSOCIATIONS>
16436607  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49721005
  -OEChem-12011704042D

 41 45  0     1  0  0  0  0  0999 V2000
   -8.2644   -1.0756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1078   -7.1518    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
   -6.5517    0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4113   -3.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -1.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7834   -2.9984    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
  -14.5144   -5.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7063   -5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2224   -2.5750    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
   -7.5554    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3246   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7506   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    3.2859    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
  -11.9184   -5.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5785   -5.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0045   -3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1746   -5.9536    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
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7706   -6.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3006   -5.7067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  -21.1248   -3.3899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  -20.9630   -6.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7872   -4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3665   -6.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1103   -5.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3815   -4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3060   -6.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1896   -2.1916    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  2  0  0  0  0
  3 27  1  0  0  0  0
  3 40  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 30 36  1  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49721005

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001110993

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C794-1603
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001110993
SMR000624608

> <PUBCHEM_XREF_EXT_ID>
MLS001110993

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

> <PUBCHEM_CID_ASSOCIATIONS>
24791553  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
31  38  3
32  39  3

$$$$
49717807
  -OEChem-12011704042D

 41 46  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
    4.0872    0.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -7.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -7.5060    0.0000 O   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
   13.1160   -2.4703    0.0000 O   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
   -4.9282   -3.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -3.7470    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
   -3.6365   -5.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -5.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -6.0016    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
   -3.6267   -2.9927    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
   -4.9331   -5.2385    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
   -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
   -7.5331   -5.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -5.2539    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
   -8.8334   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5381   -8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -8.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -6.0060    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
    8.6154   -2.5245    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
    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
   10.8801   -3.7979    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
   13.7027   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  2  0  0  0  0
  6 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  2  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49717807

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001031409

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K615-0042
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001031409
SMR000634524

> <PUBCHEM_XREF_EXT_ID>
MLS001031409

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

> <PUBCHEM_CID_ASSOCIATIONS>
6616606  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49681632
  -OEChem-12011704042D

 37 40  0     1  0  0  0  0  0999 V2000
   10.9786    1.7345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    2.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -2.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695    2.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176    5.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    6.6881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    0.9935    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9070    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -1.2660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2050    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    3.2426    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8010    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    3.2336    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8799    5.4881    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1763    4.7336    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2083    2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
 29  2  1  1  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
 21  7  1  1  0  0  0
  8 29  1  0  0  0  0
  8 34  1  0  0  0  0
  9 26  2  0  0  0  0
 36 10  1  6  0  0  0
 35 11  1  6  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  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
 26 33  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49681632

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001401448

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Sequoia Research Products Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: SRP000350i
MLSMR_COMPOUND_CLASS: SS
SALT: 1 hydrogen chloride
FDA_Orange_Book_Extended
ClinicalTrials_gov_extended

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001401448
SMR000466355
idarubicin hydrochloride

> <PUBCHEM_XREF_EXT_ID>
MLS001401448

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

> <PUBCHEM_CID_ASSOCIATIONS>
636362  1
313  2
42890  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
36  10  6
35  11  6
18  2  5
29  2  5
34  37  6
21  7  5

$$$$
49672951
  -OEChem-12011704042D

 21 22  0     1  0  0  0  0  0999 V2000
    0.2688   -5.8520    0.0000 Cl  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
    3.6460   -5.3970    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
    1.3070   -5.2502    0.0000 C   0  0  3  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
    2.6078   -5.9988    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
    1.2990   -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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -8.2497    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
    2.3383   -1.3500    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
    3.9100   -9.7497    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
    2.6110  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 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>
49672951

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001176107

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0513-6584
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001176107
SMR000595561

> <PUBCHEM_XREF_EXT_ID>
MLS001176107

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

> <PUBCHEM_CID_ASSOCIATIONS>
4484064  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
6  1  3

$$$$
49671819
  -OEChem-12011704042D

 40 43  0     1  0  0  0  0  0999 V2000
   -1.4997    2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    2.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    5.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    9.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   11.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    0.3467    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0440    1.7885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3032    2.5367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.8067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2977    4.0378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    4.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    9.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   10.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   11.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 18  2  1  6  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 28  2  0  0  0  0
 29  6  1  6  0  0  0
  7 36  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  6  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  1  0  0  0
 12 21  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 20  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 28  1  0  0  0  0
 19 31  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 27 30  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49671819

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001181432

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Maybridge
MLSMR_SUPPLIER_STRUCTURE_ID: BTB 13120
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001181432
SMR000567248

> <PUBCHEM_XREF_EXT_ID>
MLS001181432

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

> <PUBCHEM_CID_ASSOCIATIONS>
5713277  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  24  5
11  22  5
12  21  3
13  19  3
15  27  3
19  31  3
18  2  6
29  6  6
9  23  6

$$$$
49668198
  -OEChem-12011704042D

 26 28  0     0  0  0  0  0  0999 V2000
   -1.5548   -3.6021    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
   -4.1233   -8.1568    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
   -6.2484   -4.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -3.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   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
   -3.8933   -3.7570    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
   -4.0312   -5.2379    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
   -5.3228   -8.1925    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
   -7.6100   -6.9602    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
   -8.3215   -8.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -9.5130    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
   -7.5336   -9.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5209   -8.3160    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
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  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>
49668198

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001214467

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK5S-52606
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001214467
SMR000543720

> <PUBCHEM_XREF_EXT_ID>
MLS001214467

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

> <PUBCHEM_CID_ASSOCIATIONS>
6100116  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49666214
  -OEChem-12011704042D

 23 25  0     0  0  0  0  0  0999 V2000
    2.6035   -9.4476    0.0000 F   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
   -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 N   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
    1.2995   -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
   -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
   -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
    2.6003   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -8.2476    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
   -3.9072    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  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  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49666214

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001166218

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Key Organics Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: 11N-106
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001166218
N-(4-fluorobenzyl)-6,7-dimethoxy-4-quinazolinamine
SMR000550002

> <PUBCHEM_XREF_EXT_ID>
MLS001166218

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

> <PUBCHEM_CID_ASSOCIATIONS>
1474879  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49647707
  -OEChem-12011704042D

 24 26  0     0  0  0  0  0  0999 V2000
   -4.9331    0.9082    0.0000 Cl  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
   -4.9261    3.6093    0.0000 O   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
   -1.2964   -1.4973    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
    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
   -2.5812    5.2552    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
   -3.8884    3.0068    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
   -3.8757    6.0130    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
    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
   -2.5634    8.2553    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
   -1.2688    7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    9.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  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
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
49647707

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001215021

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK4S-38005
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001215021
SMR000543256

> <PUBCHEM_XREF_EXT_ID>
MLS001215021

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

> <PUBCHEM_CID_ASSOCIATIONS>
1399204  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49644738
  -OEChem-12011704042D

 23 25  0     0  0  0  0  0  0999 V2000
   -1.2907   -2.9981    0.0000 S   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
   -4.9494   -0.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9075   -2.5019    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
   -3.9091   -1.5019    0.0000 N   0  3  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
   -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
   -2.5870   -3.7544    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
   -1.2928    2.6973    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
   -2.5835   -5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -6.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852   -3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -5.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  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  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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>
49644738

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001210968

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 01060307
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methyl-3-nitro-4-p-tolylsulfanyl-1H-quinolin-2-one
MLS001210968
SMR000515954

> <PUBCHEM_XREF_EXT_ID>
MLS001210968

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

> <PUBCHEM_CID_ASSOCIATIONS>
776319  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
49642473
  -OEChem-12011704042D

 26 29  0     0  0  0  0  0  0999 V2000
    4.3957    2.3477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    5.8440    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
   -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
    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
   -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
   -1.0028   -1.5132    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
   -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
    4.7453   -1.3220    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
   -4.9402    5.2369    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
   -6.2240    2.9782    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
   -6.2443    5.9781    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 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  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 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  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 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  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>
49642473

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001210982

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00413034
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Fluoro-N-[2-(2-fluoro-phenyl)-benzooxazol-5-yl]-benzamide
MLS001210982
SMR000513967

> <PUBCHEM_XREF_EXT_ID>
MLS001210982

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

> <PUBCHEM_CID_ASSOCIATIONS>
2244594  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47201902
  -OEChem-12011704042D

 23 24  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
    2.5988   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -2.0999    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
   -2.5951   -6.0101    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
    1.2990    0.7500    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
    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
   -2.5972   -1.5031    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
    2.5997   -3.0012    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
   -5.1925   -3.0071    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
   -6.4915   -3.7571    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
    3.6390   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -7.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47201902

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001163002

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7995566
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-chloro-2-(ethylsulfonyl)-N-(2-methoxyphenyl)-4-pyrimidinecarboxamide
MLS001163002
SMR000498529

> <PUBCHEM_XREF_EXT_ID>
MLS001163002

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

> <PUBCHEM_CID_ASSOCIATIONS>
2986526  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47200850
  -OEChem-12011704042D

 30 32  0     0  0  0  0  0  0999 V2000
   -6.2524   -8.0862    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
    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
   -2.3421   -3.1476    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
   -0.0031   -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
    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
   -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
   -1.3039   -3.7494    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
   -1.3070   -5.2502    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
    2.6060    6.0003    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
   -2.6131   -7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.8962    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
   -5.2111   -7.4898    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
    0.0079    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   -5.9898    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
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  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>
47200850

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001185526

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Vitas-M Laboratory
MLSMR_SUPPLIER_STRUCTURE_ID: STK022241
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001185526
SMR000503154

> <PUBCHEM_XREF_EXT_ID>
MLS001185526

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

> <PUBCHEM_CID_ASSOCIATIONS>
1320621  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47198275
  -OEChem-12011704042D

 22 23  0     1  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
   -3.9149  -13.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    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
   -3.9148   -9.7490    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
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148  -12.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -8.2482    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
   -2.6078   -5.9988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2139  -11.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158  -11.9991    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
   -2.6109   -7.4996    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
   -3.6460   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47198275

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000974711

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5457083
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-(3-{[2-(2-methoxyphenyl)ethyl]amino}butyl)phenol
MLS000974711
SMR000496446

> <PUBCHEM_XREF_EXT_ID>
MLS000974711

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

> <PUBCHEM_CID_ASSOCIATIONS>
2846394  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
16  22  3

$$$$
47196572
  -OEChem-12011704042D

 22 25  0     0  0  0  0  0  0999 V2000
    3.7889    0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.6607    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
    1.9754    5.0068    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
    2.1749    2.6315    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
    3.5477    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    4.6652    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
    4.8989    2.5142    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
    4.6589    5.5312    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
    6.1467    3.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    4.8719    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
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
  7 13  2  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
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47196572

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001000887

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7640588
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,5-dimethyl-3,3'-biindole-2,2'(1H,1'H)-dione
MLS001000887
SMR000497756

> <PUBCHEM_XREF_EXT_ID>
MLS001000887

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

> <PUBCHEM_CID_ASSOCIATIONS>
5738472  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47196452
  -OEChem-12011704042D

 32 35  0     0  0  0  0  0  0999 V2000
   -5.1208   -3.8619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -6.2592    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
   -1.5545   -3.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -7.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    8.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -5.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -3.9091    1.5019    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
   -3.9067   -3.0027    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
   -2.6937   -3.8632    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
   -3.9091   -1.5019    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
   -4.6580   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -6.5003    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
   -0.7830   -6.3421    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
   -0.0586   -5.0432    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
    1.5707   -6.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -5.3507    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
   -6.5006    6.0101    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
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  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>
47196452

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000974865

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7326084
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-{[3-(2-furylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-{[2-(2-hydroxyethoxy)ethyl]amino}-4H-pyrido[1,2-a]pyrimidin-4-one
MLS000974865
SMR000497585

> <PUBCHEM_XREF_EXT_ID>
MLS000974865

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

> <PUBCHEM_CID_ASSOCIATIONS>
5737231  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
47193876
  -OEChem-12011704042D

 20 22  0     1  0  0  0  0  0999 V2000
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.9446    0.0000 O   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
    2.1111   -6.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -4.6309    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
   -2.3155    0.7475    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
    2.1852   -2.6281    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
    0.2917    0.7475    0.0000 C   0  0  0  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
    2.3840   -5.0218    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7662   -4.4393    0.0000 C   0  0  3  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
    5.0501   -5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 20  1  0  0  0  0
 11  6  1  6  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  6  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47193876

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001066367

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Sigma Chemical Company
MLSMR_SUPPLIER_STRUCTURE_ID: 656402
MLSMR_COMPOUND_CLASS: SS
MLSMR_SUPPLIER_SAMPLE_COMMENTS: Harmful if swallowed. Irritating to eyes, respiratory system and skin.

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Fluoroadenosine
MLS001066367
SMR000471849

> <PUBCHEM_XREF_EXT_ID>
MLS001066367

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

> <PUBCHEM_CID_ASSOCIATIONS>
8975  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
16  20  6
14  3  5
15  4  5
11  6  6

$$$$
47193747
  -OEChem-12011704042D

 19 20  0     1  0  0  0  0  0999 V2000
   -5.5610    2.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462    0.3649    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
   -7.2340    4.4700    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
   -5.2526    1.3618    0.0000 C   0  0  3  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
   -6.2524    0.2436    0.0000 C   0  0  3  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
   -5.4979   -1.0529    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
   -6.9870    3.2956    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
   -7.8808    2.4949    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
  6  1  1  1  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47193747

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001066392

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Sigma Chemical Company
MLSMR_SUPPLIER_STRUCTURE_ID: A9789
MLSMR_COMPOUND_CLASS: SS
MLSMR_SUPPLIER_SAMPLE_COMMENTS: Toxic if swallowed.

> <PUBCHEM_SUBSTANCE_SYNONYM>
Anisomycin from Streptomyces griseolus
Flagecidin
MLS001066392
SMR000471874

> <PUBCHEM_XREF_EXT_ID>
MLS001066392

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

> <PUBCHEM_CID_ASSOCIATIONS>
253602  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
8  2  6
7  9  5

$$$$
26732435
  -OEChem-12011704042D

 32 35  0     0  0  0  0  0  0999 V2000
    7.5290    0.8932    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
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    2.9990    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
    6.4907    1.4949    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
   -1.2777    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    3.7469    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
   -1.2688    7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   10.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   10.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   10.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26732435

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000879343

> <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: KUC101134N
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000879343
SMR000465225

> <PUBCHEM_XREF_EXT_ID>
MLS000879343

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

> <PUBCHEM_CID_ASSOCIATIONS>
16060374  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26731585
  -OEChem-12011704042D

 27 29  0     0  0  0  0  0  0999 V2000
  -11.4303    3.6035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.7465    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
   -5.1993    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    4.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    4.3547    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
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    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
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    3.7530    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
   -7.7969    1.4967    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
   -9.0974    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3922    3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3950    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0918    3.7492    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 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  3  0  0  0  0
  7 15  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26731585

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000859091

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Maybridge
MLSMR_SUPPLIER_STRUCTURE_ID: KM 00571
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-amino-6-[(4-chlorophenyl)thio]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
MLS000859091
SMR000459270

> <PUBCHEM_XREF_EXT_ID>
MLS000859091

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

> <PUBCHEM_CID_ASSOCIATIONS>
2818996  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26726898
  -OEChem-12011704042D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.8912   -5.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -3.0115    0.0000 S   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
   -0.2538   -4.3503    0.0000 N   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
   -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
   -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
    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
   -1.2940   -3.7521    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
   -4.9292   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -3.6148    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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26726898

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000859112

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Maybridge
MLSMR_SUPPLIER_STRUCTURE_ID: KM 00799
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(3-methoxybenzoyl)-3,3-di(methylthio)acrylonitrile
MLS000859112
SMR000459291

> <PUBCHEM_XREF_EXT_ID>
MLS000859112

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

> <PUBCHEM_CID_ASSOCIATIONS>
2819095  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
7  9  1

$$$$
26725707
  -OEChem-12011704042D

 23 25  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
    3.3299   -5.2503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839  -10.0717    0.0000 F   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
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    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
    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
   -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
    4.1277   -4.3539    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
    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
    7.0085   -8.9319    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
    5.5400   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  3  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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 12  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26725707

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001043288

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK4S-20937
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001043288
SMR000415028

> <PUBCHEM_XREF_EXT_ID>
MLS001043288

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

> <PUBCHEM_CID_ASSOCIATIONS>
5472171  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
6  7  1

$$$$
26725295
  -OEChem-12011704042D

 35 39  0     1  0  0  0  0  0999 V2000
    2.5347    7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    7.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234    0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514    2.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    3.5614    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4760    2.8830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7988    5.0877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1216    5.7999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1532    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    5.0198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5099    5.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0537    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    7.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    7.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7473    2.8830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0984    6.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    8.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    6.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    4.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
 24  2  1  6  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 11 23  1  6  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  6  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26725295

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000697681

> <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: GA-005
MLSMR_COMPOUND_CLASS: NC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000697681
SMR000445583

> <PUBCHEM_XREF_EXT_ID>
MLS000697681

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

> <PUBCHEM_CID_ASSOCIATIONS>
16745532  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  18  6
11  23  6
13  30  6
24  2  6
25  34  5
5  21  6
6  22  6
7  12  3
8  26  6

$$$$
26724713
  -OEChem-12011704042D

 35 39  0     1  0  0  0  0  0999 V2000
    5.9025   -1.4212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    2.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578    1.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389   -3.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -5.1759    0.0000 N   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
    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
   -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
    0.7168    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -2.9220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2043    0.8336    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
    7.1987   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -5.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -7.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -8.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -5.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -7.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985   -9.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 25  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  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  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>
26724713

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000863718

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K284-5044
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000863718
N-(2-ethylphenyl)-2-{[7-(2-furylmethyl)-8-oxo-7,8-dihydro[1,3]dioxolo[4,5-g]quinazolin-6-yl]thio}butanamide
SMR000030897

> <PUBCHEM_XREF_EXT_ID>
MLS000863718

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

> <PUBCHEM_CID_ASSOCIATIONS>
3244906  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
19  24  3

$$$$
26724400
  -OEChem-12011704042D

 20 21  0     0  0  0  0  0  0999 V2000
    5.9986   -6.6363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -3.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -2.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -5.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -4.2405    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
    2.9194   -6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -4.0777    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
    1.7808   -5.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  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 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26724400

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000776291

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0511-5130
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000776291
SMR000371297

> <PUBCHEM_XREF_EXT_ID>
MLS000776291

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

> <PUBCHEM_CID_ASSOCIATIONS>
9660957  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26666751
  -OEChem-12011704042D

 22 24  0     1  0  0  0  0  0999 V2000
    3.3606   -2.8684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    3.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    6.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.6881    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
   -1.0028    1.5132    0.0000 N   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
   -0.9991   -2.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    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
    2.1749    2.6315    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
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    3.8801    0.0000 C   0  0  3  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
    2.3406    5.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7308    4.4645    0.0000 C   0  0  3  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
    2.1855   -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
    5.0039    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26666751

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000737251

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: NCI Chemotherapeutic Agents Repository
MLSMR_SUPPLIER_STRUCTURE_ID: 105827
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000737251
SMR000528487
Thiosangivamycin

> <PUBCHEM_XREF_EXT_ID>
MLS000737251

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

> <PUBCHEM_CID_ASSOCIATIONS>
3580213  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
18  22  3
15  3  3
17  4  3
12  6  3

$$$$
26661703
  -OEChem-12011704042D

 27 29  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
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    5.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    3.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    5.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    7.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    5.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576    5.8491    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
   -8.0991    3.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557    4.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    7.4988    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
   -8.1061    7.0231    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5817    2.3354    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
   -3.9189    9.4443    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
    4.9395   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 24  2  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26661703

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000777513

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK1S-07223
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-{[2-(3,5-Dimethyl-pyrazol-1-yl)-6-methyl-pyrimidin-4-yl]-hydrazonomethyl}-2-ethoxy-phenol
MLS000777513
SMR000413907

> <PUBCHEM_XREF_EXT_ID>
MLS000777513

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

> <PUBCHEM_CID_ASSOCIATIONS>
6525018  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26658792
  -OEChem-12011704042D

 28 31  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
   -2.2269   -1.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -2.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -5.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -5.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -3.8625    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
   -2.6374   -3.3926    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
   -3.0562   -1.9577    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
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -4.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -1.6025    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
   -5.1286   -4.1267    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
   -7.4265   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8839   -0.5293    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
   -9.3051    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9203   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7625    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3776   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7987    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  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 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  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  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26658792

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000778895

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK4S-61050
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-Benzyloxy-2-[4-(2-methoxy-phenyl)-1H-pyrazol-3-yl]-phenol
MLS000778895
SMR000415581

> <PUBCHEM_XREF_EXT_ID>
MLS000778895

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

> <PUBCHEM_CID_ASSOCIATIONS>
16681778  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
26657548
  -OEChem-12011704042D

 18 19  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
    8.4361   -5.1384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.2436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -2.4949    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
    5.5609   -2.8279    0.0000 N   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
    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
    4.0317    0.7359    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
    5.4979    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -3.2957    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
    7.2959   -4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  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
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 13 18  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26657548

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001033149

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5212475
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001033149
SMR000363661

> <PUBCHEM_XREF_EXT_ID>
MLS001033149

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

> <PUBCHEM_CID_ASSOCIATIONS>
2416356  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24840791
  -OEChem-12011704042D

 29 32  0     0  0  0  0  0  0999 V2000
    3.6321    1.3486    0.0000 Cl  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
   -6.5644   -1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1055    7.8030    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
   -5.2025    5.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383    7.4909    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
   -2.6111    0.7486    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
    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
   -5.2109   -0.7445    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
   -3.9067    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
   -5.3439    0.7368    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
   -7.8521    5.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5644   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557    6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0491    6.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  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>
24840791

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001004072

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5345690
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001004072
SMR000377704

> <PUBCHEM_XREF_EXT_ID>
MLS001004072

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

> <PUBCHEM_CID_ASSOCIATIONS>
2567858  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24840031
  -OEChem-12011704042D

 31 33  0     1  0  0  0  0  0999 V2000
    9.3803    8.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    4.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    6.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.2166    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
    3.4596    6.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    3.0012    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1278    4.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    6.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    3.8617    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
   -3.8138    3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    5.2871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8512    5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    3.3917    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
    2.5818    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488    5.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    7.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921    5.9745    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 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 25  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  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 27  2  0  0  0  0
 27 30  1  0  0  0  0
 28 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>
24840031

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000863440

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5250082
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000863440
SMR000067018

> <PUBCHEM_XREF_EXT_ID>
MLS000863440

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

> <PUBCHEM_CID_ASSOCIATIONS>
2998188  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
13  18  3
16  6  3

$$$$
24831987
  -OEChem-12011704042D

 30 31  0     0  0  0  0  0  0999 V2000
   12.8924   -2.8661    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 S   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  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
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    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
   -2.5972   -1.5031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0932   -9.4495    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
    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
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    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
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -9.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -8.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8996   -9.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 30  3  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 30  1  0  0  0  0
M  CHG  4   1  -1   4  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24831987

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS001032825

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0502-7044
MLSMR_COMPOUND_CLASS: DC
SALT: 1 chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS001032825
SMR000363419

> <PUBCHEM_XREF_EXT_ID>
MLS001032825

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

> <PUBCHEM_CID_ASSOCIATIONS>
16196326  1
313  2
5197049  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24827807
  -OEChem-12011704042D

 20 21  0     0  0  0  0  0  0999 V2000
    8.0938   -8.1671    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
    5.4070   -7.8892    0.0000 O   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
    5.4984   -5.5497    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
    6.2484   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -6.9172    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
    3.1347   -6.0355    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
    5.4872   -1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -7.0719    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
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24827807

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000517073

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0517-8623
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000517073
SMR000343224

> <PUBCHEM_XREF_EXT_ID>
MLS000517073

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

> <PUBCHEM_CID_ASSOCIATIONS>
2442307  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24818734
  -OEChem-12011704042D

 28 30  0     0  0  0  0  0  0999 V2000
    0.9498   -6.4949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -7.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -8.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    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
    7.8018    1.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504    0.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    3.2712    0.0000 N   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
    2.5951   -3.0039    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
    4.2111   -6.5099    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
    3.8976   -0.7537    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
    3.9019    0.7463    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
    5.2031    1.4926    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
   -0.5420   -6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -6.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -8.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -8.4538    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 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  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
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 24  1  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>
24818734

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000763523

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Key Organics Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: 11X-0210
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000763523
SMR000336860
ethyl 2-[(1-acetyl-5-oxo-4-{(E)-[4-(1H-1,2,4-triazol-1-yl)phenyl]methylidene}-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]acetate

> <PUBCHEM_XREF_EXT_ID>
MLS000763523

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

> <PUBCHEM_CID_ASSOCIATIONS>
5707818  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24818713
  -OEChem-12011704042D

 24 26  0     0  0  0  0  0  0999 V2000
    3.1745    6.7076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    4.9699    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
    2.5889    0.0182    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
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    3.0138    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
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -2.6263    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
    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
    3.3572   -2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -3.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    3.7700    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
   -3.3352    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  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 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 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>
24818713

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000721672

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Key Organics Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: 11L-332S
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000721672
N-[1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
SMR000335132

> <PUBCHEM_XREF_EXT_ID>
MLS000721672

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

> <PUBCHEM_CID_ASSOCIATIONS>
1471842  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24812062
  -OEChem-12011704042D

 27 29  0     0  0  0  0  0  0999 V2000
   -4.4762    0.5077    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.3689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044    5.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    1.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    1.9743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491    4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2286    7.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  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
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24812062

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000730792

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C304-2176
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-bromo-N-(3-ethoxypropyl)-11-ethyldibenzo[b,f][1,4]thiazepine-8-carboxamide
MLS000730792
SMR000308968

> <PUBCHEM_XREF_EXT_ID>
MLS000730792

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

> <PUBCHEM_CID_ASSOCIATIONS>
16193502  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24791266
  -OEChem-12011704042D

 35 39  0     1  0  0  0  0  0999 V2000
   -3.6307    0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -3.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -4.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184  -11.1096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6966  -11.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -4.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522  -10.5001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -2.2396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2957    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953   -2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -6.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -6.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -8.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -8.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -8.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1003   -3.7117    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 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 30  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
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  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
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  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
 33 35  2  0  0  0  0
 34 35  1  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>
24791266

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000418414

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0501-1306
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000418414
SMR000264962

> <PUBCHEM_XREF_EXT_ID>
MLS000418414

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

> <PUBCHEM_CID_ASSOCIATIONS>
3642202  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
15  21  3

$$$$
24784225
  -OEChem-12011704042D

 34 35  0     0  0  0  0  0  0999 V2000
    7.7318   -5.0994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -7.5400    0.0000 O   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
   -1.0244   -5.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    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
    3.3372   -5.2929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -9.0970    0.0000 N   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
    2.5951   -3.0039    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
    4.2111   -6.5099    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
    0.9498   -6.4949    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
    3.5939   -7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -6.3307    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
    3.8522  -10.4651    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
    4.7253  -11.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593  -10.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -7.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057  -13.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397  -11.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129  -13.1972    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
   -3.6334   -8.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 33  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  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
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 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 34  1  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>
24784225

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000375295

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0518-4970
MLSMR_COMPOUND_CLASS: DC
SALT: 1 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000375295
SMR000254548

> <PUBCHEM_XREF_EXT_ID>
MLS000375295

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

> <PUBCHEM_CID_ASSOCIATIONS>
16241595  1
313  2
2459337  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24783233
  -OEChem-12011704042D

 19 20  0     0  0  0  0  0  0999 V2000
   -2.5972   -1.5031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -5.3899    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
    0.0000   -1.5000    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
   -5.3272   -7.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    2.1004    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
   -5.1894   -6.0109    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
    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
    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
   -7.5445   -6.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -7.8036    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  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24783233

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000698921

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AO-081/15386725
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
MLS000698921
SMR000229405

> <PUBCHEM_XREF_EXT_ID>
MLS000698921

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

> <PUBCHEM_CID_ASSOCIATIONS>
1233014  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
24780033
  -OEChem-12011704042D

 31 33  0     0  0  0  0  0  0999 V2000
   -4.9392   -3.1369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8345    0.8847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -5.8530    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
   -2.6017    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -5.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    3.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    6.4502    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
   -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
   -1.3092   -5.2494    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
   -0.0031    3.0008    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
   -3.9021   -3.7405    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
   -2.6031    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    1.4876    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
   -7.8012    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  2  0  0  0  0
  7 21  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  3  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  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 22  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
24780033

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000587691

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-19982
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Z)-3-[4-(2-Chloro-5-fluoro-pyrimidin-4-yloxy)-3-methoxy-phenyl]-N-(4-chloro-phenyl)-2-cyano-acrylamide
MLS000587691
SMR000211737

> <PUBCHEM_XREF_EXT_ID>
MLS000587691

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

> <PUBCHEM_CID_ASSOCIATIONS>
1565779  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22413635
  -OEChem-12011704042D

 17 18  0     1  0  0  0  0  0999 V2000
    4.1955    0.2934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -4.8212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -3.7777    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
    4.9531   -1.9978    0.0000 N   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
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    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
    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
    4.8111   -4.6641    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
   -2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22413635

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000699276

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-105/40834577
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-(4-methylphenyl)-5-[(methylthio)methyl]-2-thioxo-4-imidazolidinone
MLS000699276
SMR000226945

> <PUBCHEM_XREF_EXT_ID>
MLS000699276

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

> <PUBCHEM_CID_ASSOCIATIONS>
7986481  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  12  5

$$$$
22413166
  -OEChem-12011704042D

 24 27  0     1  0  0  0  0  0999 V2000
    0.6106   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.9111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -1.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2513   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 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 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22413166

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000702810

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AP-356/40195656
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
8-methyl-2,4-bis(2-pyridinylmethylene)-8-azabicyclo[3.2.1]octan-3-one
MLS000702810
SMR000229861

> <PUBCHEM_XREF_EXT_ID>
MLS000702810

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

> <PUBCHEM_CID_ASSOCIATIONS>
15945679  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
5  10  3
6  11  3

$$$$
22409186
  -OEChem-12011704042D

 18 19  0     0  0  0  0  0  0999 V2000
   -4.9235   -5.8621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -7.2040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -3.1621    0.0000 O   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
   -1.2935   -3.7495    0.0000 N   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
   -3.8863   -5.2585    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
   -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
   -1.2883   -5.2495    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
    0.0000    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 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
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22409186

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000390370

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: ZU-4204458
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000390370
SMR000255337

> <PUBCHEM_XREF_EXT_ID>
MLS000390370

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

> <PUBCHEM_CID_ASSOCIATIONS>
2585288  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22406345
  -OEChem-12011704042D

 34 38  0     0  0  0  0  0  0999 V2000
   -2.8709   -3.6035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    4.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    3.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   12.2983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3025   10.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134    6.4964    0.0000 N   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
   -1.2964   -1.4973    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
   -2.4781   11.1597    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0116    7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    7.7942    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
   -5.2339    5.3960    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
   -2.9957    8.5955    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
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   10.0377    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
   -5.9574    9.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   10.3455    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
   -3.9097   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.7519    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
   -5.2092   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  3  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  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 19  2  0  0  0  0
 12 16  2  0  0  0  0
 13 24  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  2  0  0  0  0
 17 27  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22406345

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000374708

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0516-1413
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000374708
SMR000242125

> <PUBCHEM_XREF_EXT_ID>
MLS000374708

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

> <PUBCHEM_CID_ASSOCIATIONS>
6283541  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
7  9  1

$$$$
22404164
  -OEChem-12011704042D

 17 18  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
   -5.2049    2.6909    0.0000 Cl  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
   -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
    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
   -3.8990    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
   -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
   -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
  1  8  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22404164

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000680249

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6142844
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4,5-dichloro-2-(2-chlorobenzyl)-3(2H)-pyridazinone
MLS000680249
SMR000268404

> <PUBCHEM_XREF_EXT_ID>
MLS000680249

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

> <PUBCHEM_CID_ASSOCIATIONS>
720233  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22402138
  -OEChem-12011704042D

 31 35  0     0  0  0  0  0  0999 V2000
    4.5401    0.8430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -0.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    0.5941    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
    1.9399   -1.3543    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
    0.9517    2.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -3.5875    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
    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
    5.5439    1.9587    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
    7.0113    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    3.3851    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
    1.9444   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -3.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -6.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    5.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -3.7235    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 10  1  0  0  0  0
  1 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  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  2  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
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  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>
22402138

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000722123

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Life Chemicals
MLSMR_SUPPLIER_STRUCTURE_ID: F1607-0215
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000722123
SMR000236818

> <PUBCHEM_XREF_EXT_ID>
MLS000722123

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

> <PUBCHEM_CID_ASSOCIATIONS>
2150200  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22402102
  -OEChem-12011704042D

 28 31  0     0  0  0  0  0  0999 V2000
   -1.3626    6.1078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    3.5938    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
   -6.5261   12.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    6.1222    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
   -2.6111    0.7486    0.0000 N   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
    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
   -3.3176    7.5461    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
   -1.2907    2.9981    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
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    8.7654    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
   -5.6871    8.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   10.0809    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
   -1.1065    8.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   11.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   10.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   11.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491   13.6624    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 16  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  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 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 15 24  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22402102

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000417295

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T5211770
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000417295
SMR000242567

> <PUBCHEM_XREF_EXT_ID>
MLS000417295

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

> <PUBCHEM_CID_ASSOCIATIONS>
2414819  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
22401348
  -OEChem-12011704042D

 32 36  0     1  0  0  0  0  0999 V2000
    0.0000   -1.3190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.3577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -5.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3365   -3.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    2.7388    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  3  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    0.8244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4684   -2.8198    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
    5.0335    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -5.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3327   -5.7141    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 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  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  2  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  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
 13 17  1  0  0  0  0
 15 16  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  2  0  0  0  0
 19 23  1  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 29  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 31  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>
22401348

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000590814

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-82580
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
(4-Amino-6,8-diphenyl-5,8-dihydro-6H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid methyl ester
MLS000590814
SMR000219213

> <PUBCHEM_XREF_EXT_ID>
MLS000590814

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

> <PUBCHEM_CID_ASSOCIATIONS>
3788782  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
13  17  3
16  19  3

$$$$
22401042
  -OEChem-12011704042D

 34 36  0     1  0  0  0  0  0999 V2000
    3.8933   -3.7570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7326    5.8446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6544    5.8407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -2.5570    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
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6967    3.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  3  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
   -5.2003    1.4932    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
    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
    5.1892   -6.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -6.0060    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
    3.8869   -8.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -7.5060    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
    1.5548   -3.6021    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
   -2.6003    1.4977    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
  -10.3985    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -9.4578    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
   -7.8004    2.9887    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
  -10.3984    1.4886    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
  -11.6946    5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  6 25  2  0  0  0  0
  7 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 31  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
22401042

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000417619

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0511-2394
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000417619
SMR000242710

> <PUBCHEM_XREF_EXT_ID>
MLS000417619

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

> <PUBCHEM_CID_ASSOCIATIONS>
6901217  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17513049
  -OEChem-12011704042D

 25 27  0     1  0  0  0  0  0999 V2000
   -4.9376    1.3484    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8593    1.3485    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
   -2.5964   -3.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    0.7483    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8950   -5.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -0.9062    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
   -3.8990   -0.7525    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
    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
   -5.1946   -6.0040    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
    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
   -6.4923   -5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975   -7.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7928   -5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980   -8.2516    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
   -7.7956   -7.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8309   -5.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17513049

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000580292

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK5S-19917
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
6-(3-Methyl-piperidin-1-yl)-5-nitro-N*2*-m-tolyl-pyrimidine-2,4-diamine
MLS000580292
SMR000220524

> <PUBCHEM_XREF_EXT_ID>
MLS000580292

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

> <PUBCHEM_CID_ASSOCIATIONS>
3848396  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
16  23  3

$$$$
17507264
  -OEChem-12011704042D

 36 40  0     0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -9.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -5.2378    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
   -1.2820   -8.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -8.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -6.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -6.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -8.2700    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
   -2.5843   -7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -7.5124    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
   -1.2744   -9.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -7.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706   -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
   -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
    3.8933   -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
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284  -10.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -8.2362    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
   -7.7644  -10.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664  -10.5119    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
    0.0000    1.5000    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
    6.2484   -4.2507    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
   -5.1560  -12.0119    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
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 31  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 33  1  0  0  0  0
 32 33  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>
17507264

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000560358

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00535043
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
Furan-2-carboxylic acid 3-[(4-morpholin-4-yl-6-phenylamino-[1,3,5]triazin-2-yl)-hydrazonomethyl]-phenyl ester
MLS000560358
SMR000175363

> <PUBCHEM_XREF_EXT_ID>
MLS000560358

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

> <PUBCHEM_CID_ASSOCIATIONS>
9592990  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17413284
  -OEChem-12011704042D

 28 29  0     1  0  0  0  0  0999 V2000
   -7.5385   -1.3602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -1.9599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -1.3599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0969   -0.4636    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
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    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
   -6.4990    0.7409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.4995   -0.7599    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
   -1.2990    0.7500    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
    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
  -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
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6990    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0003    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2993    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0004    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5984    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2994    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5984    2.9796    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 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17413284

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000573668

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5143130
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-phenyl-N-[2,2,2-trichloro-1-({[(4-methoxyphenyl)amino]carbonothioyl}amino)ethyl]acrylamide
MLS000573668
SMR000184517

> <PUBCHEM_XREF_EXT_ID>
MLS000573668

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

> <PUBCHEM_CID_ASSOCIATIONS>
5717736  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  7  3

$$$$
17411757
  -OEChem-12011704042D

 30 33  0     1  0  0  0  0  0999 V2000
    0.4819    2.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    7.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    7.1647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7645    8.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    7.7847    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    2.6671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3502    2.6654    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
   -3.8974    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    3.3882    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
   -3.8943   -0.7531    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
   -5.1980    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    5.6143    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
   -5.1918   -1.5058    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
   -6.4955    0.7415    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
   -6.4924   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    7.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    7.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    7.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    5.5595    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
   -7.5303   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 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
 16 21  2  0  0  0  0
 17 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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>
17411757

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000579026

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5634518
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000579026
N-(2-hydroxy-4-nitrophenyl)-2,2-bis(4-methylphenyl)cyclopropanecarboxamide
SMR000186615

> <PUBCHEM_XREF_EXT_ID>
MLS000579026

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

> <PUBCHEM_CID_ASSOCIATIONS>
3375236  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  12  3

$$$$
17407867
  -OEChem-12011704042D

 29 31  0     1  0  0  0  0  0999 V2000
    0.0554   -3.1268    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
   -4.9336   -3.1588    0.0000 O   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
    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 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
   -2.5951   -3.0039    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
   -1.2941   -3.7520    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
   -3.8999   -0.7576    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
   -1.1516   -5.2325    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   -1.5122    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
    1.0625   -4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -5.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -7.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -5.3899    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
   -6.2345   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5445   -6.5046    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 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
 11 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 26  3  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  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>
17407867

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000556132

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 06087944
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000556132
Propynoic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(2,5-dimethoxy-phenyl)-amide
SMR000173283

> <PUBCHEM_XREF_EXT_ID>
MLS000556132

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

> <PUBCHEM_CID_ASSOCIATIONS>
3216694  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  6  3

$$$$
17407040
  -OEChem-12011704042D

 33 37  0     0  0  0  0  0  0999 V2000
   -1.2907    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    7.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    8.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    5.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    3.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    7.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   11.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    6.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    8.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    9.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    9.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    3.7608    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
   -2.5835    5.2544    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
   -6.4867    3.0136    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
   -2.2433   11.0055    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
   -5.5072   11.0065    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
   -6.4929    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    3.7688    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
    2.5929    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
   -7.7949    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0849    3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   10.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0909    1.5240    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  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  3  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 20 32  1  0  0  0  0
 21 26  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  2  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 29  2  0  0  0  0
 30 33  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>
17407040

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000544356

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AP-501/41492058
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-amino-3-ethyl-1-[6-(1-naphthyloxy)-2-phenylpyrimidin-4-yl]-1H-pyrazole-4-carbonitrile
MLS000544356
SMR000161480

> <PUBCHEM_XREF_EXT_ID>
MLS000544356

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

> <PUBCHEM_CID_ASSOCIATIONS>
1235325  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17387884
  -OEChem-12011704042D

 30 32  0     0  0  0  0  0  0999 V2000
   -7.8024    2.6887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643   -1.3685    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
   -9.0990    0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0033   -1.5152    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
  -11.6994    0.7341    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
  -11.7025   -0.7667    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
  -10.4004    2.9842    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
  -13.0064   -3.0161    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
  -11.6995    3.7341    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
  -14.3054   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7073   -3.7662    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
   -2.6003    1.4977    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
  -14.3055   -5.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7074   -5.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0064   -6.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  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
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 30  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>
17387884

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000538833

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AN-329/42613078
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000538833
N-cyclohexyl-2-[({[3-(4-fluorophenyl)acryloyl]amino}carbothioyl)amino]benzamide
SMR000160677

> <PUBCHEM_XREF_EXT_ID>
MLS000538833

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

> <PUBCHEM_CID_ASSOCIATIONS>
6211763  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17387536
  -OEChem-12011704042D

 36 39  0     0  0  0  0  0  0999 V2000
    2.5925    6.0081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    9.9011    0.0000 S   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   -1.4978    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
    4.9262    7.6675    0.0000 O   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
    3.6390    2.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    9.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   12.0011    0.0000 N   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    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
    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
   -1.3002    3.7488    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
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    5.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    5.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    8.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    5.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    8.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -3.5993    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
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   10.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5317   11.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797   12.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  3  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  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
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  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
 35 36  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17387536

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000325387

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AN-919/13953059
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
MLS000325387
SMR000161035

> <PUBCHEM_XREF_EXT_ID>
MLS000325387

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

> <PUBCHEM_CID_ASSOCIATIONS>
9522373  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17386355
  -OEChem-12011704042D

 29 31  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
    8.5559    2.6972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -2.8684    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
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    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
    2.5889    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
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896    4.0065    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  3  0  0  0  0  0  0  0  0  0
    8.5230    5.2958    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
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    5.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    6.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    6.6236    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
    7.3231    5.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7226    5.3497    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  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 25  2  0  0  0  0
 19 28  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 29  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>
17386355

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000540824

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AQ-750/42209132
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[({[(2,5-dimethylphenyl)sulfonyl]amino}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
MLS000540824
SMR000162584

> <PUBCHEM_XREF_EXT_ID>
MLS000540824

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

> <PUBCHEM_CID_ASSOCIATIONS>
3595113  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
18  27  3

$$$$
17386210
  -OEChem-12011704042D

 33 35  0     0  0  0  0  0  0999 V2000
  -17.9372   -5.8317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.7410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9963   -1.7841    0.0000 O   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
   -7.8004   -2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    1.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994   -0.7388    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
   -9.0994   -3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6998   -3.7364    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
   -9.0994    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2998   -3.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4376   -0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0995   -4.9388    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
   -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
  -15.5988   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2999   -5.2319    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
  -16.8980   -5.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8979   -3.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5990   -5.9819    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   -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 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 31  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
17386210

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000537441

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AN-919/40736871
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-({5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl}sulfanyl)-N-(2,3-dimethylphenyl)acetamide
MLS000537441
SMR000161059

> <PUBCHEM_XREF_EXT_ID>
MLS000537441

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

> <PUBCHEM_CID_ASSOCIATIONS>
1803037  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
17386146
  -OEChem-12011704042D

 31 34  0     1  0  0  0  0  0999 V2000
  -11.7311    9.4361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0462   10.6529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5528    4.6004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6009    6.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    8.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    5.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7180    7.8884    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
   -8.9146    7.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8928    5.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6472    8.3657    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.4218    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1134    8.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2651    6.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5373    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    5.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5586    5.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5599    4.2500    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
   -6.5563    3.1351    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
   -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
   -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
    2.5929    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 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 27  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>
17386146

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000324622

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Specs
MLSMR_SUPPLIER_STRUCTURE_ID: AK-968/41924474
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
3,5-bis(difluoromethyl)-1-{5-[(2-naphthyloxy)methyl]-2-furoyl}-4,5-dihydro-1H-pyrazol-5-ol
MLS000324622
SMR000160236

> <PUBCHEM_XREF_EXT_ID>
MLS000324622

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

> <PUBCHEM_CID_ASSOCIATIONS>
3402737  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  5  3

$$$$
14744871
  -OEChem-12011704042D

 24 26  0     0  0  0  0  0  0999 V2000
    6.2484   -4.2507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -6.0210    0.0000 O   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
   -2.3383    1.3500    0.0000 O   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
    5.5480   -1.6688    0.0000 N   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
    2.9100   -6.2354    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
    3.2008   -7.6949    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
    0.7951   -7.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725   -1.1961    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
    7.2153   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690   -1.9937    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 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 17  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
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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>
14744871

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000565216

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0518-3501
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000565216
SMR000152366

> <PUBCHEM_XREF_EXT_ID>
MLS000565216

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

> <PUBCHEM_CID_ASSOCIATIONS>
9551943  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14744767
  -OEChem-12011704042D

 37 41  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
    4.2606   -2.3052    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
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  3  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
    7.6791    1.1057    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
    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
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    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
    7.0892    0.0607    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
    9.3507   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    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
   10.8506   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    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
   16.0857    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1152   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5856    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6151   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  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 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  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>
14744767

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000536057

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Enamine
MLSMR_SUPPLIER_STRUCTURE_ID: T0504-8731
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000536057
SMR000155378

> <PUBCHEM_XREF_EXT_ID>
MLS000536057

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

> <PUBCHEM_CID_ASSOCIATIONS>
2327777  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14743125
  -OEChem-12011704042D

 23 24  0     0  0  0  0  0  0999 V2000
    4.9531   -1.9978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -6.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -6.8523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -5.7571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -4.9468    0.0000 N   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
    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
    4.8111   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -5.8802    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
    4.2568    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -4.8212    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
    5.9880    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    2.9011    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 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  3  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  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
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14743125

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000556838

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-88315
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[1-Cyano-2,2,2-trifluoro-eth-(E)-ylidene]-5-phenyl-[1,3]oxathiole-4-carboxylic acid ethyl ester
MLS000556838
SMR000147955

> <PUBCHEM_XREF_EXT_ID>
MLS000556838

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

> <PUBCHEM_CID_ASSOCIATIONS>
1883255  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14741799
  -OEChem-12011704042D

 28 29  0     0  0  0  0  0  0999 V2000
    7.9382   -2.9695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2052   -4.7789    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
    6.4990   -0.7409    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
    9.6923    1.7758    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
    9.1517   -0.8676    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
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.6001    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
   11.3488   -1.8569    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
    3.8990   -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
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7357   -7.2366    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
    0.0000    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -8.2064    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 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 22  1  0  0  0  0
  8 15  3  0  0  0  0
  9 24  3  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14741799

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000555968

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-23985
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-Cyano-5-[2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-3-methyl-thiophene-2-carboxylic  acid ethyl ester
MLS000555968
SMR000147485

> <PUBCHEM_XREF_EXT_ID>
MLS000555968

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

> <PUBCHEM_CID_ASSOCIATIONS>
1772736  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14737634
  -OEChem-12011704042D

 23 25  0     1  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
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    7.7961    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
    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
   -2.3155    0.7475    0.0000 C   0  0  3  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
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.4892    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
    3.1158    5.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    4.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    6.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    7.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4  7  2  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  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14737634

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000521702

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: C226-3833
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000521702
SMR000132110

> <PUBCHEM_XREF_EXT_ID>
MLS000521702

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

> <PUBCHEM_CID_ASSOCIATIONS>
4536024  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  13  3

$$$$
14736942
  -OEChem-12011704042D

 18 19  0     0  0  0  0  0  0999 V2000
    1.4407   -7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -6.3832    0.0000 O   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
    1.8372   -5.2877    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
    1.3786   -3.8595    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
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -6.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -6.5062    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
    0.2409   -3.4780    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
    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  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14736942

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000534605

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 6942543
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-dicarbaldehyde
MLS000534605
SMR000142042

> <PUBCHEM_XREF_EXT_ID>
MLS000534605

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

> <PUBCHEM_CID_ASSOCIATIONS>
800760  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14735346
  -OEChem-12011704042D

 15 16  0     0  0  0  0  0  0999 V2000
    6.9706   -2.2619    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
    4.2697   -2.2982    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    0.0382    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
    2.5889    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
    4.8556   -1.2510    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
    6.3563   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14735346

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000518920

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: 1483-0018
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000518920
SMR000129340

> <PUBCHEM_XREF_EXT_ID>
MLS000518920

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

> <PUBCHEM_CID_ASSOCIATIONS>
3685735  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14729508
  -OEChem-12011704042D

 33 36  0     0  0  0  0  0  0999 V2000
    0.9876    1.5922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173    4.5095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3901    8.6860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    9.1436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.4999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    3.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    1.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    8.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    6.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807    6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    8.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0148    5.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860    3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2193    3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9860    1.3259    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 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  3  0  0  0  0
 10 27  3  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 29  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 25 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>
14729508

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000555988

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK3S-02262
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000555988
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-cyano-6-phenyl-4-trifluoromethyl-pyridin-2- ylsulfanyl)-acetamide
SMR000147505

> <PUBCHEM_XREF_EXT_ID>
MLS000555988

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

> <PUBCHEM_CID_ASSOCIATIONS>
1005161  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14724605
  -OEChem-12011704042D

 26 29  0     0  0  0  0  0  0999 V2000
   -3.9051   -5.8440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    2.5958    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
   -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
    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
   -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
   -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
   -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
    4.7275    1.3885    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
   -4.9402   -5.2369    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
    6.4347   -1.0784    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
   -6.2443   -5.9781    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
   -7.5382   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  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
  8 13  2  0  0  0  0
  9 10  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 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  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>
14724605

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000526008

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00413041
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Fluoro-N-[2-(3-fluoro-phenyl)-benzooxazol-5-yl]-benzamide
MLS000526008
SMR000116482

> <PUBCHEM_XREF_EXT_ID>
MLS000526008

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

> <PUBCHEM_CID_ASSOCIATIONS>
1101443  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14720900
  -OEChem-12011704042D

 25 28  0     0  0  0  0  0  0999 V2000
   -3.9051    5.8440    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
   -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
    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
   -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
    4.0896    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
   -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
   -4.9402    5.2369    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
   -6.2240    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    5.9781    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
   -7.5281    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
    7.0791   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  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>
14720900

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000120890

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 00413063
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Fluoro-N-(2-phenyl-benzooxazol-5-yl)-benzamide
MLS000120890
SMR000118312

> <PUBCHEM_XREF_EXT_ID>
MLS000120890

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

> <PUBCHEM_CID_ASSOCIATIONS>
718625  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
14720514
  -OEChem-12011704042D

 22 23  0     0  0  0  0  0  0999 V2000
  -11.4377   -3.5887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 S   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
   -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   -0.7410    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
    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
    0.0000   -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
   -5.2003   -1.4932    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
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994   -3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  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
 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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14720514

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000068601

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: BAS 01279529
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000068601
N-(4-Bromo-phenyl)-2-(3-cyano-4-methyl-6-oxo-1,6-dihydro-pyridin-2-ylsulfanyl)-acetamide
SMR000122935

> <PUBCHEM_XREF_EXT_ID>
MLS000068601

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

> <PUBCHEM_CID_ASSOCIATIONS>
1069285  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
7976777
  -OEChem-12011704042D

 26 28  0     1  0  0  0  0  0999 V2000
    0.7500   -1.5574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    1.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    6.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    7.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  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 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  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
 20 21  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>
7976777

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000104774

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5118638
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000104774
SMR000054707

> <PUBCHEM_XREF_EXT_ID>
MLS000104774

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

> <PUBCHEM_CID_ASSOCIATIONS>
5310849  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  11  3

$$$$
4262842
  -OEChem-12011704042D

 24 26  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
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    5.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    7.4863    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
   -2.6108    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
   -6.5049    5.2298    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
    1.2990   -0.7500    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
    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
   -7.8077    5.9732    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
   -6.5200    8.2297    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
   -7.8153    7.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8439    5.3680    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 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  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
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4262842

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000061115

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 5423611
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-{[4-(2,5-dimethylphenyl)-1-piperazinyl]methyl}-2-methoxyphenol
MLS000061115
SMR000069627

> <PUBCHEM_XREF_EXT_ID>
MLS000061115

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

> <PUBCHEM_CID_ASSOCIATIONS>
782696  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
4259883
  -OEChem-12011704042D

 27 30  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
    7.7116   -1.2939    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
   10.2892   -2.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -1.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    0.9730    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
    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
    6.4277   -0.5216    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
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -2.5595    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
    9.0250   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3111   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9111   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6494    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2224   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2472    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  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 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
4259883

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000051276

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: ChemBridge
MLSMR_SUPPLIER_STRUCTURE_ID: 7926561
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
MLS000051276
SMR000079306

> <PUBCHEM_XREF_EXT_ID>
MLS000051276

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

> <PUBCHEM_CID_ASSOCIATIONS>
2221871  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
4249773
  -OEChem-12011704042D

 35 39  0     1  0  0  0  0  0999 V2000
    5.9025   -1.4212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    2.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578    1.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389   -3.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3912   -5.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966   -5.1759    0.0000 N   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
    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
   -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
    0.7168    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -2.9220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2043    0.8336    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
    7.1987   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -5.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -7.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -5.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -7.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3895   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  2  0  0  0  0
  7 31  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  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>
4249773

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000095345

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Chem Div
MLSMR_SUPPLIER_STRUCTURE_ID: K284-5047
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-{[7-(2-furylmethyl)-8-oxo-7,8-dihydro[1,3]dioxolo[4,5-g]quinazolin-6-yl]thio}-N-(3-methoxyphenyl)butanamide
MLS000095345
SMR000030899

> <PUBCHEM_XREF_EXT_ID>
MLS000095345

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

> <PUBCHEM_CID_ASSOCIATIONS>
3243676  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
20  25  3

$$$$
856436
  -OEChem-12011704042D

 25 28  0     1  0  0  0  0  0999 V2000
   -4.8897    4.9790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    3.0137    0.0000 N   0  0  3  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
    1.7138    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
    1.7138   -1.2033    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
   -2.2926    3.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    3.0255    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
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    5.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    7.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    8.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  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>
856436

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000079146

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: InterBioScreen
MLSMR_SUPPLIER_STRUCTURE_ID: STOCK1S-13031
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
MLS000079146
SMR000059280

> <PUBCHEM_XREF_EXT_ID>
MLS000079146

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

> <PUBCHEM_CID_ASSOCIATIONS>
657796  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
855836
  -OEChem-12011704042D

 36 39  0     1  0  0  0  0  0999 V2000
    8.1629    1.5614    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    4.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    2.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408    2.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7545    5.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.5498    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3196    3.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4558    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1332    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.5498    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9297    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    2.2917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1332   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5214    3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785    4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1611    5.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    5.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184    6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 23  1  0  0  0  0
  3 34  1  0  0  0  0
  4 26  1  0  0  0  0
  4 35  1  0  0  0  0
  5 27  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 13 30  1  6  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  2  0  0  0  0
 15 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  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>
855836

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000028478

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Sigma Chemical Company
MLSMR_SUPPLIER_STRUCTURE_ID: E2375
MLSMR_COMPOUND_CLASS: SS
SALT: 2 hydrogen chloride

> <PUBCHEM_SUBSTANCE_SYNONYM>
EMETINE HYDROCHLORIDE
MLS000028478
SMR000058444

> <PUBCHEM_XREF_EXT_ID>
MLS000028478

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

> <PUBCHEM_CID_ASSOCIATIONS>
6603320  1
313  2
10219  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  18  5
13  30  6
15  18  6
8  12  5

$$$$
843351
  -OEChem-12011704042D

 31 34  0     0  0  0  0  0  0999 V2000
    5.1873   -7.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672  -13.3311    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
    6.6233   -9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406   -8.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -7.6438    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
    8.0906  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010  -11.4285    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
   10.1276  -11.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044  -10.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399  -12.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072  -12.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533  -13.8322    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
   11.0749  -11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883  -13.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319  -12.6815    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
    4.9940  -14.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375  -14.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186  -15.1490    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
    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
    0.0000   -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 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  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
 24 26  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 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>
843351

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MLSMR

> <PUBCHEM_EXT_DATASOURCE_REGID>
MLS000032904

> <PUBCHEM_SUBSTANCE_COMMENT>
http://mlsmr.evotec.com/MLSMR_HomePage/pdf/pubchem_reference.pdf
MLSMR_SAMPLE_SUPPLIER: Asinex Ltd.
MLSMR_SUPPLIER_STRUCTURE_ID: ASN 05915449
MLSMR_COMPOUND_CLASS: DC

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
MLS000032904
SMR000005683

> <PUBCHEM_XREF_EXT_ID>
MLS000032904

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

> <PUBCHEM_CID_ASSOCIATIONS>
645641  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
