
 CHEMBL248717

 70 74  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  34   1  36  -1
M  END

>  <Chemical Name>
CHEMBL248717

>  <PubChem CID>
44441676

>  <Formula>
C27H34N4O4S

>  <Molecular Weight>
510.653000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-9-methylsulfanyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C=CC(=C3C2)OC)SC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C=CC(=C3C2)OC)SC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H34N4O4S/c1-28-17-19(14-18-15-22-23(16-24(18)28)26(36-3)9-8-25(22)35-2)27(32)30-12-10-29(11-13-30)20-4-6-21(7-5-20)31(33)34/h4-9,18-19,24H,10-17H2,1-3H3/t18-,19-,24-/m1/s1

>  <InChI Key>
BIYHEELAFNLFEL-KHCICDEESA-N

