
 CHEMBL127411

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.4290    1.3591   -6.6556 C   0  0  0  0  0
    7.2471    0.9516   -5.2225 C   0  0  0  0  0
    6.0579    0.3326   -4.8144 C   0  0  0  0  0
    5.8651   -0.0203   -3.4779 C   0  0  0  0  0
    6.8700    0.2439   -2.5447 C   0  0  0  0  0
    8.0495    0.8855   -2.9316 C   0  0  0  0  0
    8.2331    1.2393   -4.2694 C   0  0  0  0  0
    6.6295   -0.1924   -0.8436 S   0  0  0  0  0
    7.4888    0.6447   -0.0261 O   0  0  0  0  0
    5.2074   -0.3086   -0.5802 O   0  0  0  0  0
    7.2782   -1.7645   -0.7412 N   0  0  0  0  0
    8.6132   -2.0049   -0.4648 C   0  0  0  0  0
    8.8320   -3.3504   -0.6493 C   0  0  0  0  0
   10.0399   -4.2212   -0.5293 C   0  0  0  0  0
    9.6480   -5.7370   -0.2925 C   0  0  0  0  0
    8.5081   -6.2109   -1.3050 C   0  0  0  0  0
    7.3613   -5.2394   -1.4073 C   0  0  0  0  0
    7.6092   -3.9049   -1.0759 C   0  0  0  0  0
    6.6350   -2.9194   -1.1426 C   0  0  0  0  0
    5.3344   -3.2414   -1.5559 C   0  0  0  0  0
    5.0794   -4.5774   -1.9103 C   0  0  0  0  0
    6.0735   -5.5606   -1.8465 C   0  0  0  0  0
    9.0706   -6.3925   -2.6065 O   0  0  0  0  0
   10.8473   -6.6460   -0.3753 N   0  0  0  0  0
   11.9367   -6.1992    0.5040 C   0  0  0  0  0
   10.5030   -8.0298   -0.0114 C   0  0  0  0  0
    7.0208    0.5972   -7.3280 H   0  0  0  0  0
    8.4896    1.4757   -6.9017 H   0  0  0  0  0
    6.9196    2.3096   -6.8418 H   0  0  0  0  0
    5.2724    0.1249   -5.5385 H   0  0  0  0  0
    4.9317   -0.4918   -3.1803 H   0  0  0  0  0
    8.8239    1.1215   -2.2051 H   0  0  0  0  0
    9.1507    1.7445   -4.5649 H   0  0  0  0  0
    9.2758   -1.2018   -0.1672 H   0  0  0  0  0
   10.6334   -4.1310   -1.4477 H   0  0  0  0  0
   10.6482   -3.8540    0.3052 H   0  0  0  0  0
    9.2226   -5.7957    0.7213 H   0  0  0  0  0
    8.1059   -7.1744   -0.9730 H   0  0  0  0  0
    4.5383   -2.5050   -1.6018 H   0  0  0  0  0
    4.0810   -4.8537   -2.2450 H   0  0  0  0  0
    5.8417   -6.5805   -2.1445 H   0  0  0  0  0
    9.9933   -6.6700   -2.4407 H   0  0  0  0  0
   12.3611   -5.2507    0.1613 H   0  0  0  0  0
   12.7696   -6.9122    0.4836 H   0  0  0  0  0
   11.6070   -6.0889    1.5432 H   0  0  0  0  0
    9.8229   -8.4796   -0.7404 H   0  0  0  0  0
   10.0479   -8.0925    0.9834 H   0  0  0  0  0
   11.3964   -8.6654   -0.0198 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 16 38  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127411

>  <PubChem CID>
6918601

>  <Formula>
C20H22N2O3S

>  <Molecular Weight>
370.467000

>  <IUPAC Name>
(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=C3CC(C(C4=C3C2=CC=C4)O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=C3C[C@@H]([C@H](C4=C3C2=CC=C4)O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)26(24,25)22-12-14-11-18(21(2)3)20(23)16-5-4-6-17(22)19(14)16/h4-10,12,18,20,23H,11H2,1-3H3/t18-,20-/m0/s1

>  <InChI Key>
OVDROBGSEQOKQB-ICSRJNTNSA-N

