
 CHEMBL191972

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.3604   -0.4230   -0.1091 C   0  0  0  0  0
   -1.7782    0.9219    0.3594 C   0  0  0  0  0
   -0.3882    0.8402   -0.1915 C   0  0  0  0  0
    0.5116    1.8767   -0.3721 C   0  0  0  0  0
    1.7599    1.5818   -0.9221 C   0  0  0  0  0
    2.0872    0.2677   -1.2869 C   0  0  0  0  0
    1.1776   -0.7735   -1.0903 C   0  0  0  0  0
   -0.0492   -0.4807   -0.5129 C   0  0  0  0  0
   -1.1807   -1.4126   -0.1841 C   0  0  0  0  0
   -0.9380   -2.2412    1.3868 S   0  0  0  0  0
   -0.7317   -1.2686    2.4467 O   0  0  0  0  0
   -1.9969   -3.2287    1.5216 O   0  0  0  0  0
    0.5755   -3.1608    1.2158 C   0  0  0  0  0
    0.5460   -4.4466    0.6743 C   0  0  0  0  0
    1.7370   -5.1675    0.5566 C   0  0  0  0  0
    2.9455   -4.6371    1.0215 C   0  0  0  0  0
    2.9610   -3.3332    1.5260 C   0  0  0  0  0
    1.7768   -2.6048    1.6596 C   0  0  0  0  0
    4.1485   -5.3093    0.7752 N   0  0  0  0  0
   -3.1800   -0.7598    0.5337 H   0  0  0  0  0
   -2.7752   -0.2904   -1.1186 H   0  0  0  0  0
   -1.7554    0.9975    1.4505 H   0  0  0  0  0
   -2.3412    1.7614   -0.0582 H   0  0  0  0  0
    0.2555    2.8958   -0.0990 H   0  0  0  0  0
    2.4835    2.3789   -1.0761 H   0  0  0  0  0
    3.0604    0.0585   -1.7249 H   0  0  0  0  0
    1.4442   -1.7855   -1.3823 H   0  0  0  0  0
   -1.3447   -2.1684   -0.9578 H   0  0  0  0  0
   -0.3875   -4.8945    0.3416 H   0  0  0  0  0
    1.7136   -6.1564    0.1053 H   0  0  0  0  0
    3.8990   -2.8732    1.8279 H   0  0  0  0  0
    1.8068   -1.6021    2.0813 H   0  0  0  0  0
    4.9044   -5.0307    1.3944 H   0  0  0  0  0
    4.0496   -6.3194    0.7313 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL191972

>  <PubChem CID>
44401621

>  <Formula>
C15H15NO2S

>  <Molecular Weight>
273.350000

>  <IUPAC Name>
4-(2,3-dihydro-1H-inden-1-ylsulfonyl)aniline

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=CC=CC=C2C1S(=O)(=O)C3=CC=C(C=C3)N

>  <Isomeric SMILES>
C1CC2=CC=CC=C2C1S(=O)(=O)C3=CC=C(C=C3)N

>  <InChI Std. ID>
InChI=1S/C15H15NO2S/c16-12-6-8-13(9-7-12)19(17,18)15-10-5-11-3-1-2-4-14(11)15/h1-4,6-9,15H,5,10,16H2

>  <InChI Key>
AJRGJBUDLAAWNT-UHFFFAOYSA-N

