
 CHEMBL170356

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0247   -1.2711    1.0271 C   0  0  0  0  0
    3.0183   -0.2041    0.6679 C   0  0  0  0  0
    3.8991   -0.3624   -0.3406 C   0  0  0  0  0
    4.8841    0.7192   -0.7275 C   0  0  0  0  0
    4.4543    2.1014   -0.0602 C   0  0  0  0  0
    5.4677    3.2621   -0.3585 C   0  0  0  0  0
    5.7110    3.3440   -1.8320 C   0  0  0  0  0
    6.1108    4.3428   -2.6845 C   0  0  0  0  0
    6.1891    3.8217   -3.9538 N   0  0  0  0  0
    5.8165    2.4953   -3.9480 C   0  0  0  0  0
    5.5180    2.1911   -2.6324 C   0  0  0  0  0
    5.0978    0.9132   -2.2226 C   0  0  0  0  0
    5.0309   -0.0677   -3.2242 C   0  0  0  0  0
    5.3276    0.2551   -4.5556 C   0  0  0  0  0
    5.7230    1.5369   -4.9558 C   0  0  0  0  0
    5.2506   -0.6966   -5.5364 O   0  0  0  0  0
    6.5166    6.0037   -2.4454 S   0  0  0  0  0
    4.8781    6.6943   -2.1137 C   0  0  0  0  0
    4.0997    1.9749    1.3772 N   0  0  0  0  0
    2.9532    1.0558    1.5111 C   0  0  0  0  0
    5.2136    1.5499    2.2242 C   0  0  0  0  0
    1.0049   -0.8810    0.9474 H   0  0  0  0  0
    2.1882   -1.6127    2.0542 H   0  0  0  0  0
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    5.0649    4.2087    0.0177 H   0  0  0  0  0
    6.4795    4.3433   -4.7675 H   0  0  0  0  0
    4.7555   -1.0847   -2.9671 H   0  0  0  0  0
    5.9549    1.7579   -5.9909 H   0  0  0  0  0
    4.9570   -1.5305   -5.1354 H   0  0  0  0  0
    4.9651    7.7743   -1.9694 H   0  0  0  0  0
    4.4469    6.2575   -1.2095 H   0  0  0  0  0
    4.2085    6.5097   -2.9584 H   0  0  0  0  0
    2.8168    0.7898    2.5673 H   0  0  0  0  0
    2.0445    1.6026    1.2267 H   0  0  0  0  0
    6.0454    2.2588    2.1712 H   0  0  0  0  0
    5.5937    0.5532    1.9784 H   0  0  0  0  0
    4.9025    1.5363    3.2753 H   0  0  0  0  0
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  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL170356

>  <PubChem CID>
10063389

>  <Formula>
C17H20N2OS

>  <Molecular Weight>
300.420000

>  <IUPAC Name>
(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-2-ol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2C(CC3=C(NC4=C3C2=CC(=C4)O)SC)N(C1)C

>  <Isomeric SMILES>
CC1=C[C@H]2[C@@H](CC3=C(NC4=C3C2=CC(=C4)O)SC)N(C1)C

>  <InChI Std. ID>
InChI=1S/C17H20N2OS/c1-9-4-11-12-5-10(20)6-14-16(12)13(17(18-14)21-3)7-15(11)19(2)8-9/h4-6,11,15,18,20H,7-8H2,1-3H3/t11-,15-/m1/s1

>  <InChI Key>
DRWMVKDLMQSXBF-IAQYHMDHSA-N

