
 CHEMBL419706

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.1159    0.8804   -0.6648 C   0  0  0  0  0
    6.2572    1.0502   -1.9093 C   0  0  0  0  0
    5.4841   -0.2341   -2.3033 C   0  0  0  0  0
    5.3423   -1.2422   -1.1284 C   0  0  0  0  0
    6.4757   -2.2798   -1.1183 C   0  0  0  0  0
    6.5126   -3.0532   -2.4297 C   0  0  0  0  0
    6.4881   -2.1823   -3.6582 C   0  0  0  0  0
    6.0037   -0.8589   -3.5947 C   0  0  0  0  0
    5.9515   -0.0906   -4.7764 C   0  0  0  0  0
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    7.3189   -3.9788   -5.0826 O   0  0  0  0  0
    5.1658   -0.5044    0.1389 N   0  0  0  0  0
    6.3365    0.2957    0.5173 C   0  0  0  0  0
    4.6674   -1.3551    1.2297 C   0  0  0  0  0
    4.2453   -0.5888    2.4937 C   0  0  0  0  0
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    0.9506   -2.2647    2.4407 C   0  0  0  0  0
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   -2.1249   -5.6832    9.0146 C   0  0  0  0  0
   -2.4295   -7.0232    8.7982 C   0  0  0  0  0
   -2.1798   -7.5937    7.5542 C   0  0  0  0  0
   -1.6204   -6.8240    6.5286 C   0  0  0  0  0
    7.5358    1.8519   -0.3749 H   0  0  0  0  0
    7.9755    0.2444   -0.9043 H   0  0  0  0  0
    6.8848    1.4283   -2.7246 H   0  0  0  0  0
    5.5227    1.8410   -1.7052 H   0  0  0  0  0
    4.4598    0.0951   -2.5409 H   0  0  0  0  0
    4.4108   -1.7948   -1.3219 H   0  0  0  0  0
    6.3416   -2.9992   -0.3032 H   0  0  0  0  0
    7.4519   -1.8138   -0.9577 H   0  0  0  0  0
    5.6548   -3.7361   -2.4756 H   0  0  0  0  0
    7.4241   -3.6641   -2.4226 H   0  0  0  0  0
    5.5618    0.9257   -4.7497 H   0  0  0  0  0
    6.3415    0.0016   -6.8939 H   0  0  0  0  0
    7.1806   -2.3295   -7.0076 H   0  0  0  0  0
    7.0552   -4.5095   -4.3157 H   0  0  0  0  0
    5.9951    1.1328    1.1369 H   0  0  0  0  0
    7.0352   -0.2869    1.1317 H   0  0  0  0  0
    5.4275   -2.0887    1.5221 H   0  0  0  0  0
    3.8050   -1.9312    0.8765 H   0  0  0  0  0
    5.1257   -0.1200    2.9509 H   0  0  0  0  0
    3.8873   -1.3168    3.2331 H   0  0  0  0  0
    3.5416    1.2472    1.5784 H   0  0  0  0  0
    3.0171    1.0026    3.2354 H   0  0  0  0  0
    1.9390   -0.5246    0.7993 H   0  0  0  0  0
    1.1359    0.7897    1.6595 H   0  0  0  0  0
    0.9225   -0.5614    3.6180 H   0  0  0  0  0
    1.5823   -2.1681    5.1185 H   0  0  0  0  0
    0.6303   -3.5317    6.9073 H   0  0  0  0  0
   -1.8826   -5.5468    4.0279 H   0  0  0  0  0
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   -2.8608   -7.6208    9.5965 H   0  0  0  0  0
   -2.4156   -8.6395    7.3790 H   0  0  0  0  0
   -1.4199   -7.3085    5.5756 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
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  6 44  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
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 21 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 28 63  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL419706

>  <PubChem CID>
44329136

>  <Formula>
C30H34N2O2

>  <Molecular Weight>
454.614000

>  <IUPAC Name>
N-[4-[(4aR,10bR)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2C(CCC3=C2C=CC=C3O)N(C1)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1C[C@H]2[C@@H](CCC3=C2C=CC=C3O)N(C1)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H34N2O2/c33-29-12-6-10-25-26-11-7-21-32(28(26)18-17-27(25)29)20-5-4-19-31-30(34)24-15-13-23(14-16-24)22-8-2-1-3-9-22/h1-3,6,8-10,12-16,26,28,33H,4-5,7,11,17-21H2,(H,31,34)/t26-,28-/m1/s1

>  <InChI Key>
AIXVGZUOFPCOMV-IXCJQBJRSA-N

