
 CHEMBL378744

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.0223    0.1606    0.6003 C   0  0  0  0  0
    1.5813    0.1378   -0.8556 C   0  0  0  0  0
    2.4598   -0.7317   -1.7382 C   0  0  0  0  0
    3.4478   -0.2634   -2.6506 C   0  0  0  0  0
    4.0060   -1.1269   -3.6262 C   0  0  0  0  0
    3.7219   -2.5011   -3.5991 C   0  0  0  0  0
    2.8625   -2.9947   -2.6188 C   0  0  0  0  0
    2.2297   -2.1317   -1.7302 C   0  0  0  0  0
    2.5788   -4.7460   -2.6024 S   0  0  0  0  0
    1.9100   -5.0718   -3.8477 O   0  0  0  0  0
    3.8458   -5.3608   -2.2506 O   0  0  0  0  0
    1.4480   -5.0945   -1.2867 C   0  0  0  0  0
    4.7188   -0.3146   -4.5175 C   0  0  0  0  0
    4.6967    0.9634   -4.0449 C   0  0  0  0  0
    4.0823    0.9780   -2.8291 N   0  0  0  0  0
    4.2290    2.0517   -1.8512 C   0  0  0  0  0
    5.4394    1.8679   -0.9497 C   0  0  0  0  0
    6.3004    2.9515   -0.7074 C   0  0  0  0  0
    7.4074    2.8144    0.1375 C   0  0  0  0  0
    7.6535    1.5988    0.7695 C   0  0  0  0  0
    6.8041    0.5186    0.5613 C   0  0  0  0  0
    5.7058    0.6536   -0.2926 C   0  0  0  0  0
    9.0083    1.4330    1.8158 Cl  0  0  0  0  0
    5.3013    1.9718   -4.9593 C   0  0  0  0  0
    5.3980    1.0962   -6.2745 C   0  0  0  0  0
    5.4037   -0.4040   -5.8224 C   0  0  0  0  0
    6.6723    2.4645   -4.5227 C   0  0  0  0  0
    7.0857    3.6334   -5.3690 C   0  0  0  0  0
    7.7837    3.5972   -6.3673 O   0  0  0  0  0
    6.5583    4.7973   -4.9405 O   0  0  0  0  0
    0.2410   -0.3649   -0.9024 O   0  0  0  0  0
    1.3241    0.7563    1.1989 H   0  0  0  0  0
    3.0214    0.5829    0.7205 H   0  0  0  0  0
    2.0206   -0.8466    1.0322 H   0  0  0  0  0
    1.5308    1.1493   -1.2657 H   0  0  0  0  0
    4.1639   -3.1667   -4.3366 H   0  0  0  0  0
    1.4962   -2.5103   -1.0226 H   0  0  0  0  0
    1.8854   -4.7760   -0.3385 H   0  0  0  0  0
    1.2842   -6.1745   -1.2633 H   0  0  0  0  0
    0.4996   -4.5896   -1.4781 H   0  0  0  0  0
    3.3295    2.1281   -1.2440 H   0  0  0  0  0
    4.3066    2.9863   -2.4196 H   0  0  0  0  0
    6.1274    3.9132   -1.1873 H   0  0  0  0  0
    8.0725    3.6588    0.2981 H   0  0  0  0  0
    6.9879   -0.4328    1.0543 H   0  0  0  0  0
    5.0672   -0.2147   -0.4360 H   0  0  0  0  0
    4.6112    2.8065   -5.1301 H   0  0  0  0  0
    6.2591    1.3361   -6.9055 H   0  0  0  0  0
    4.4946    1.2735   -6.8747 H   0  0  0  0  0
    6.4308   -0.7618   -5.6967 H   0  0  0  0  0
    4.8791   -1.0370   -6.5426 H   0  0  0  0  0
    7.4402    1.6861   -4.5983 H   0  0  0  0  0
    6.6768    2.7937   -3.4811 H   0  0  0  0  0
    6.8841    5.4563   -5.5908 H   0  0  0  0  0
   -0.3344    0.3188   -0.5198 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL378744

>  <PubChem CID>
22083972

>  <Formula>
C23H24ClNO5S

>  <Molecular Weight>
461.957000

>  <IUPAC Name>
2-[4-[(4-chlorophenyl)methyl]-5-(1-hydroxyethyl)-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=C2C(=CC(=C1)S(=O)(=O)C)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O)O

>  <Isomeric SMILES>
CC(C1=C2C(=CC(=C1)S(=O)(=O)C)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H24ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,13,15,26H,5,8-9,12H2,1-2H3,(H,27,28)

>  <InChI Key>
ACIAOTYWHUSEBZ-UHFFFAOYSA-N

