
 CHEMBL304060

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.2656    1.8505    1.2266 C   0  0  0  0  0
    3.1560    1.8042   -0.5840 S   0  0  0  0  0
    1.5550    1.0111   -0.7327 C   0  0  0  0  0
    0.4495    1.8759   -0.8265 C   0  0  0  0  0
   -0.8535    1.3781   -0.8840 C   0  0  0  0  0
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    0.0124   -0.8643   -0.7707 C   0  0  0  0  0
    1.3346   -0.3791   -0.7262 C   0  0  0  0  0
    2.3991   -1.4252   -0.6342 C   0  0  0  0  0
    2.1235   -2.4572   -0.0298 O   0  0  0  0  0
    3.6010   -1.1427   -1.2603 N   0  0  0  0  0
    4.7637   -1.9427   -1.2595 C   0  0  0  0  0
    4.8012   -3.2362   -0.7466 C   0  0  0  0  0
    6.0142   -3.9207   -0.6445 C   0  0  0  0  0
    7.2152   -3.3327   -1.0638 C   0  0  0  0  0
    7.1610   -2.0928   -1.7036 C   0  0  0  0  0
    5.9449   -1.3917   -1.7763 C   0  0  0  0  0
    8.4581   -4.1082   -0.7743 C   0  0  0  0  0
    8.3381   -5.3375   -0.8225 O   0  0  0  0  0
    9.7000   -3.5129   -0.4483 N   0  0  0  0  0
   10.7065   -4.4985   -0.0142 C   0  0  0  0  0
   12.1129   -4.0482    0.2160 C   0  0  0  0  0
   13.0335   -4.4945    1.1483 C   0  0  0  0  0
   14.2508   -3.8131    0.9156 C   0  0  0  0  0
   14.0478   -2.9620   -0.1466 C   0  0  0  0  0
   12.7458   -3.1005   -0.5522 N   0  0  0  0  0
   12.0649   -2.2638   -1.5260 C   0  0  0  0  0
   11.0148   -1.4734   -0.7897 C   0  0  0  0  0
   11.1675   -0.0854   -0.6405 C   0  0  0  0  0
   10.2524    0.6474    0.1111 C   0  0  0  0  0
    9.1959   -0.0020    0.7430 C   0  0  0  0  0
    9.0318   -1.3826    0.5988 C   0  0  0  0  0
    9.9140   -2.1269   -0.1944 C   0  0  0  0  0
    4.1678    2.3954    1.5172 H   0  0  0  0  0
    3.3232    0.8371    1.6332 H   0  0  0  0  0
    2.3991    2.3638    1.6530 H   0  0  0  0  0
    0.5932    2.9552   -0.8412 H   0  0  0  0  0
   -1.6958    2.0631   -0.9462 H   0  0  0  0  0
   -2.0861   -0.3882   -0.8800 H   0  0  0  0  0
   -0.1751   -1.9376   -0.7416 H   0  0  0  0  0
    3.6960   -0.2135   -1.6575 H   0  0  0  0  0
    3.9094   -3.7437   -0.3942 H   0  0  0  0  0
    6.0131   -4.9182   -0.2070 H   0  0  0  0  0
    8.0563   -1.6324   -2.1109 H   0  0  0  0  0
    5.9456   -0.3951   -2.2113 H   0  0  0  0  0
   10.7384   -5.3067   -0.7572 H   0  0  0  0  0
   10.3231   -4.9413    0.9153 H   0  0  0  0  0
   12.8476   -5.2419    1.9097 H   0  0  0  0  0
   15.1747   -3.9276    1.4697 H   0  0  0  0  0
   14.7162   -2.2570   -0.6230 H   0  0  0  0  0
   11.6315   -2.9106   -2.2971 H   0  0  0  0  0
   12.8070   -1.6175   -2.0068 H   0  0  0  0  0
   12.0116    0.4290   -1.0955 H   0  0  0  0  0
   10.3782    1.7216    0.2232 H   0  0  0  0  0
    8.4958    0.5652    1.3511 H   0  0  0  0  0
    8.2081   -1.8658    1.1181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 33  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 21 47  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
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 25 50  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304060

>  <PubChem CID>
21837162

>  <Formula>
C27H23N3O2S

>  <Molecular Weight>
453.560000

>  <IUPAC Name>
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylbenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53

>  <Isomeric SMILES>
CSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53

>  <InChI Std. ID>
InChI=1S/C27H23N3O2S/c1-33-25-11-5-3-9-23(25)26(31)28-21-14-12-19(13-15-21)27(32)30-18-22-8-6-16-29(22)17-20-7-2-4-10-24(20)30/h2-16H,17-18H2,1H3,(H,28,31)

>  <InChI Key>
GHIXXYCLZLTCLC-UHFFFAOYSA-N

