
 CHEMBL401108

 66 71  0  0  0  0  0  0  0  0999 V2000
    1.7925   -0.4458    1.6389 C   0  0  0  0  0
    3.1344   -0.1764    1.1205 N   0  0  0  0  0
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    6.0148    8.7026    2.9683 C   0  0  0  0  0
    5.3811    8.5679    1.7497 C   0  0  0  0  0
    5.5949    7.5401    0.8968 N   0  0  0  0  0
    1.3898    0.4389    2.1462 H   0  0  0  0  0
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    3.0132    1.9120    1.0619 H   0  0  0  0  0
    2.2196    1.1319   -0.2907 H   0  0  0  0  0
    5.2656    1.1325    0.0632 H   0  0  0  0  0
    5.4197   -0.0204   -1.8763 H   0  0  0  0  0
    3.8983    0.5167   -2.5478 H   0  0  0  0  0
    2.5963   -1.0651   -1.4528 H   0  0  0  0  0
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    2.2829   -2.8886    0.8338 H   0  0  0  0  0
    3.6519   -2.8356    1.9607 H   0  0  0  0  0
    5.1216   -6.6110   -0.9489 H   0  0  0  0  0
    5.5675   -5.6341   -3.6498 H   0  0  0  0  0
    5.2774   -3.5328   -4.9650 H   0  0  0  0  0
    4.4199   -1.4811   -3.9235 H   0  0  0  0  0
    6.3223   -5.3189    2.5232 H   0  0  0  0  0
    5.3494   -6.0155    3.8501 H   0  0  0  0  0
    4.9357   -4.4033    3.2083 H   0  0  0  0  0
    5.2018    2.6558    1.4622 H   0  0  0  0  0
    4.6490    4.3034    1.7521 H   0  0  0  0  0
    7.1740    4.0837    1.8998 H   0  0  0  0  0
    7.2129    3.4849    0.2558 H   0  0  0  0  0
    6.0242    6.6364   -1.3536 H   0  0  0  0  0
    6.5326    4.9916   -1.6693 H   0  0  0  0  0
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    7.9354    5.9409    2.7088 H   0  0  0  0  0
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    5.8074    9.5472    3.6146 H   0  0  0  0  0
    4.6616    9.3065    1.4082 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL401108

>  <PubChem CID>
44447025

>  <Formula>
C26H31N5O3S

>  <Molecular Weight>
493.626000

>  <IUPAC Name>
[(6aR,9R,10aR)-7-methyl-5-methylsulfonyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)S(=O)(=O)C)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)S(=O)(=O)C)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H31N5O3S/c1-29-16-17(26(32)31-12-10-30(11-13-31)23-8-3-4-9-27-23)14-19-18-6-5-7-21-24(18)20(15-22(19)29)25(28-21)35(2,33)34/h3-9,17,19,22,28H,10-16H2,1-2H3/t17-,19-,22-/m1/s1

>  <InChI Key>
GMKQEBJHYYKMGI-SFGWALBWSA-N

