
 CHEMBL103189

 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.5734    1.2403    2.7621 C   0  0  0  0  0
   -1.7583    0.7859    1.9238 C   0  0  0  0  0
   -1.3706   -0.4020    1.0479 C   0  0  0  0  0
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    2.1482    0.7053   -0.0347 C   0  0  0  0  0
    0.9598    0.3710    0.9324 C   0  0  0  0  0
    0.6011    1.5630    1.8461 C   0  0  0  0  0
    1.8277    1.8768   -0.9989 C   0  0  0  0  0
    3.0251    2.4278   -1.8120 C   0  0  0  0  0
    3.2269    1.9306   -3.4229 S   0  0  0  0  0
    3.8134    3.4161   -1.1635 N   0  0  0  0  0
    5.2843    3.3581   -1.2008 C   0  0  0  0  0
    5.9001    2.1177   -1.4880 C   0  0  0  0  0
    7.2816    1.9818   -1.7004 C   0  0  0  0  0
    8.1164    3.0828   -1.6006 C   0  0  0  0  0
    7.5732    4.3025   -1.2268 C   0  0  0  0  0
    6.1881    4.4288   -0.9938 C   0  0  0  0  0
    5.7928    5.7227   -0.4036 C   0  0  0  0  0
    6.2975    6.7833   -0.7400 O   0  0  0  0  0
    4.8313    5.5875    0.5831 N   0  0  0  0  0
    3.5551    5.6484   -0.0071 C   0  0  0  0  0
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    1.8542    4.7735   -1.4164 N   0  0  0  0  0
    1.1138    5.8746   -1.1552 C   0  0  0  0  0
    1.5288    6.8956   -0.3277 C   0  0  0  0  0
    2.7795    6.7799    0.2560 C   0  0  0  0  0
   -0.2914    0.4532    3.4715 H   0  0  0  0  0
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   -2.1098    1.6135    1.2948 H   0  0  0  0  0
   -2.5910    0.5064    2.5793 H   0  0  0  0  0
   -2.2377   -0.6633    0.4284 H   0  0  0  0  0
   -1.1631   -1.2654    1.6941 H   0  0  0  0  0
   -0.7570   -1.6315   -1.1944 H   0  0  0  0  0
    0.3172   -2.1718    0.0972 H   0  0  0  0  0
    1.0234   -0.5143   -2.3604 H   0  0  0  0  0
    1.5688   -2.1324   -1.9588 H   0  0  0  0  0
    3.3403   -0.4343   -1.4785 H   0  0  0  0  0
    2.8629   -1.3336   -0.0583 H   0  0  0  0  0
    3.0169    0.9909    0.5734 H   0  0  0  0  0
    1.2982   -0.4374    1.5991 H   0  0  0  0  0
    1.4711    1.8397    2.4529 H   0  0  0  0  0
    0.3227    2.4460    1.2625 H   0  0  0  0  0
    1.4454    2.6923   -0.3877 H   0  0  0  0  0
    1.0082    1.6221   -1.6799 H   0  0  0  0  0
    5.3160    1.2040   -1.5736 H   0  0  0  0  0
    7.6958    1.0098   -1.9611 H   0  0  0  0  0
    9.1839    2.9892   -1.7838 H   0  0  0  0  0
    8.2309    5.1612   -1.0931 H   0  0  0  0  0
    4.9370    4.6673    1.0074 H   0  0  0  0  0
    0.1464    5.9075   -1.6493 H   0  0  0  0  0
    0.9017    7.7615   -0.1497 H   0  0  0  0  0
    3.1581    7.5672    0.9023 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
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 12 13  2  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103189

>  <PubChem CID>
44333822

>  <Formula>
C23H26N4OS

>  <Molecular Weight>
406.548000

>  <IUPAC Name>
11-[2-[(9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethanethioyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN2CCCC(C2C1)CC(=S)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
C1CCN2CCCC([C@@H]2C1)CC(=S)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H26N4OS/c28-23-17-8-1-2-11-20(17)27(22-18(25-23)9-5-12-24-22)21(29)15-16-7-6-14-26-13-4-3-10-19(16)26/h1-2,5,8-9,11-12,16,19H,3-4,6-7,10,13-15H2,(H,25,28)/t16?,19-/m0/s1

>  <InChI Key>
AGKOAFGRVCVBFH-CVMIBEPCSA-N

