
 CHEMBL270853

 72 77  0  0  0  0  0  0  0  0999 V2000
   17.2120   10.7978   -7.3016 C   0  0  0  0  0
   16.5566    9.4966   -6.9504 C   0  0  0  0  0
   16.2625    8.6566   -7.9672 N   0  0  0  0  0
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   16.3214   -0.3490    0.9009 N   0  0  0  0  0
   17.7721   -0.0576    1.0247 C   0  0  0  0  0
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   19.4081   -3.8867    5.9559 C   0  0  0  0  0
   18.6598   -4.5357    6.6619 O   0  0  0  0  0
   21.5134   -4.0211    7.2940 C   0  0  0  0  0
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   16.5044   11.6229   -7.1833 H   0  0  0  0  0
   17.5642   10.7866   -8.3385 H   0  0  0  0  0
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   14.4621    3.8101   -7.1818 H   0  0  0  0  0
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   16.4917    9.8861   -4.8317 H   0  0  0  0  0
   12.3776    4.4564   -5.8266 H   0  0  0  0  0
   11.8854    3.5092   -4.4212 H   0  0  0  0  0
   12.9989    2.7809   -5.6178 H   0  0  0  0  0
   13.3775    4.1916   -0.2895 H   0  0  0  0  0
   14.9406    3.3864   -0.4067 H   0  0  0  0  0
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   13.5667    2.7004    1.5826 H   0  0  0  0  0
   13.9124    0.3402   -0.3478 H   0  0  0  0  0
   13.6000    0.2759    1.3807 H   0  0  0  0  0
   15.7681    1.4925    1.8126 H   0  0  0  0  0
   16.0460    1.5548    0.0720 H   0  0  0  0  0
   17.9731    0.5067    1.9457 H   0  0  0  0  0
   18.0434    0.6007    0.1881 H   0  0  0  0  0
   18.4239   -1.9459    0.1283 H   0  0  0  0  0
   19.7162   -0.8831    0.6288 H   0  0  0  0  0
   16.5178   -3.0609    1.0494 H   0  0  0  0  0
   15.6943   -3.2779    2.5724 H   0  0  0  0  0
   14.7449   -1.3793    1.8177 H   0  0  0  0  0
   15.9087   -0.7110    2.9601 H   0  0  0  0  0
   16.9790   -3.8350    4.4635 H   0  0  0  0  0
   20.9599   -1.5080    2.5126 H   0  0  0  0  0
   21.6898   -1.8595    5.4351 H   0  0  0  0  0
   22.1206   -3.4187    4.6244 H   0  0  0  0  0
   22.0771   -3.1821    7.7103 H   0  0  0  0  0
   22.2037   -4.7926    6.9420 H   0  0  0  0  0
   20.8645   -4.4458    8.0656 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL270853

>  <PubChem CID>
44454400

>  <Formula>
C30H34N6OS

>  <Molecular Weight>
526.703000

>  <IUPAC Name>
2-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCCN4CCC5=C(CC4)C=C6C(=C5)CN(C6=O)C

>  <Isomeric SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCCN4CCC5=C(CC4)C=C6C(=C5)CN(C6=O)C

>  <InChI Std. ID>
InChI=1S/C30H34N6OS/c1-20-9-10-24-25(7-6-8-27(24)31-20)28-32-33-30(35(28)3)38-16-5-4-13-36-14-11-21-17-23-19-34(2)29(37)26(23)18-22(21)12-15-36/h6-10,17-18H,4-5,11-16,19H2,1-3H3

>  <InChI Key>
ABOWDNIHZHLENL-UHFFFAOYSA-N

