
 CHEMBL353848

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.4531    1.0199    5.1670 C   0  0  0  0  0
    4.8584    0.9862    3.7665 C   0  0  0  0  0
    5.3616    2.1590    2.9308 C   0  0  0  0  0
    4.6067    2.1164    1.2755 S   0  0  0  0  0
    5.3169    3.5199    0.5608 C   0  0  0  0  0
    6.6138    3.9136    0.3424 C   0  0  0  0  0
    7.9517    3.3021    0.6137 C   0  0  0  0  0
    9.0137    3.8950   -0.3784 C   0  0  0  0  0
    9.0121    5.4883   -0.4008 C   0  0  0  0  0
   10.1080    5.9891   -1.3155 C   0  0  0  0  0
   11.0999    5.1877   -1.7536 C   0  0  0  0  0
   11.2127    3.7285   -1.3537 C   0  0  0  0  0
   10.3706    3.3101   -0.2161 N   0  0  0  0  0
   11.0085    3.6404    1.0571 C   0  0  0  0  0
   12.1679    5.6858   -2.6841 C   0  0  0  0  0
    7.6102    5.9947   -0.7096 C   0  0  0  0  0
    6.5453    5.1802   -0.2883 C   0  0  0  0  0
    5.2196    5.5353   -0.4551 C   0  0  0  0  0
    4.8586    6.7468   -1.0430 C   0  0  0  0  0
    5.9095    7.5889   -1.4402 C   0  0  0  0  0
    7.2565    7.2300   -1.2702 C   0  0  0  0  0
    4.4827    4.4886    0.0549 N   0  0  0  0  0
    5.0946    0.1670    5.7523 H   0  0  0  0  0
    5.1665    1.9368    5.6925 H   0  0  0  0  0
    6.5465    0.9719    5.1310 H   0  0  0  0  0
    3.7651    1.0133    3.8485 H   0  0  0  0  0
    5.1301    0.0361    3.2915 H   0  0  0  0  0
    6.4513    2.1073    2.8381 H   0  0  0  0  0
    5.1031    3.1075    3.4134 H   0  0  0  0  0
    8.2267    3.5202    1.6514 H   0  0  0  0  0
    7.9030    2.2135    0.4952 H   0  0  0  0  0
    8.6682    3.5642   -1.3735 H   0  0  0  0  0
    9.2441    5.8572    0.6082 H   0  0  0  0  0
   10.0988    7.0355   -1.6020 H   0  0  0  0  0
   12.2613    3.4802   -1.1449 H   0  0  0  0  0
   10.9352    3.1198   -2.2244 H   0  0  0  0  0
   10.4169    3.2772    1.9028 H   0  0  0  0  0
   11.1834    4.7122    1.1935 H   0  0  0  0  0
   11.9775    3.1333    1.1348 H   0  0  0  0  0
   12.0192    6.7354   -2.9584 H   0  0  0  0  0
   12.1704    5.0974   -3.6073 H   0  0  0  0  0
   13.1524    5.6001   -2.2131 H   0  0  0  0  0
    3.8224    7.0354   -1.1795 H   0  0  0  0  0
    5.6720    8.5517   -1.8891 H   0  0  0  0  0
    8.0212    7.9359   -1.5820 H   0  0  0  0  0
    3.4753    4.4361    0.0710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5 22  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 32  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 21 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL353848

>  <PubChem CID>
10448252

>  <Formula>
C19H24N2S

>  <Molecular Weight>
312.475000

>  <IUPAC Name>
(6aR,10aR)-7,9-dimethyl-5-propylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCSC1=C2CC3C(C=C(CN3C)C)C4=C2C(=CC=C4)N1

>  <Isomeric SMILES>
CCCSC1=C2C[C@@H]3[C@H](C=C(CN3C)C)C4=C2C(=CC=C4)N1

>  <InChI Std. ID>
InChI=1S/C19H24N2S/c1-4-8-22-19-15-10-17-14(9-12(2)11-21(17)3)13-6-5-7-16(20-19)18(13)15/h5-7,9,14,17,20H,4,8,10-11H2,1-3H3/t14-,17-/m1/s1

>  <InChI Key>
BCMBZRQMGCBHCQ-RHSMWYFYSA-N

