
 CHEMBL1080694

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.3319   -0.6876    1.0763 C   0  0  0  0  0
    0.0878   -0.3422    1.8695 C   0  0  0  0  0
   -1.0065   -0.9615    1.1158 N   0  0  0  0  0
   -0.6469   -0.8202   -0.3085 C   0  0  0  0  0
    0.8619   -0.5329   -0.3671 C   0  0  0  0  0
    1.6004   -1.3492   -1.3160 N   0  0  0  0  0
    1.5852   -2.7206   -1.3377 C   0  0  0  0  0
    2.3665   -3.1447   -2.3921 C   0  0  0  0  0
    2.9056   -1.9928   -3.0304 C   0  0  0  0  0
    2.4188   -0.8770   -2.3291 C   0  0  0  0  0
    2.7689    0.4350   -2.6995 C   0  0  0  0  0
    3.6118    0.6106   -3.7998 C   0  0  0  0  0
    4.1006   -0.4748   -4.5138 C   0  0  0  0  0
    3.7575   -1.7775   -4.1369 C   0  0  0  0  0
    4.0471    2.2075   -4.2785 Cl  0  0  0  0  0
    2.6470   -4.7966   -2.8173 S   0  0  0  0  0
    1.6033   -5.5475   -2.1474 O   0  0  0  0  0
    2.7993   -4.7987   -4.2558 O   0  0  0  0  0
    4.1900   -5.2275   -2.0703 C   0  0  0  0  0
    5.2513   -5.6797   -2.8631 C   0  0  0  0  0
    6.4563   -6.0443   -2.2581 C   0  0  0  0  0
    6.5937   -5.9570   -0.8721 C   0  0  0  0  0
    5.5256   -5.5105   -0.0989 C   0  0  0  0  0
    4.3189   -5.1476   -0.6819 C   0  0  0  0  0
    5.6624   -5.4342    1.2310 F   0  0  0  0  0
    2.1683   -0.0204    1.3085 H   0  0  0  0  0
    1.6503   -1.7132    1.2989 H   0  0  0  0  0
   -0.0622    0.7429    1.9110 H   0  0  0  0  0
    0.1328   -0.7187    2.8957 H   0  0  0  0  0
   -1.0398   -1.9572    1.3443 H   0  0  0  0  0
   -0.9510   -1.7145   -0.8623 H   0  0  0  0  0
   -1.2028    0.0227   -0.7352 H   0  0  0  0  0
    0.9856    0.5178   -0.6537 H   0  0  0  0  0
    1.0073   -3.2924   -0.6202 H   0  0  0  0  0
    2.3969    1.2980   -2.1576 H   0  0  0  0  0
    4.7470   -0.3209   -5.3740 H   0  0  0  0  0
    4.1404   -2.6147   -4.7165 H   0  0  0  0  0
    5.1467   -5.7617   -3.9437 H   0  0  0  0  0
    7.2844   -6.4037   -2.8649 H   0  0  0  0  0
    7.5241   -6.2402   -0.3883 H   0  0  0  0  0
    3.4989   -4.8246   -0.0485 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080694

>  <PubChem CID>
46880706

>  <Formula>
C18H16ClFN2O2S

>  <Molecular Weight>
378.846000

>  <IUPAC Name>
6-chloro-3-(3-fluorophenyl)sulfonyl-1-pyrrolidin-3-ylindole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNCC1N2C=C(C3=C2C=C(C=C3)Cl)S(=O)(=O)C4=CC=CC(=C4)F

>  <Isomeric SMILES>
C1CNCC1N2C=C(C3=C2C=C(C=C3)Cl)S(=O)(=O)C4=CC=CC(=C4)F

>  <InChI Std. ID>
InChI=1S/C18H16ClFN2O2S/c19-12-4-5-16-17(8-12)22(14-6-7-21-10-14)11-18(16)25(23,24)15-3-1-2-13(20)9-15/h1-5,8-9,11,14,21H,6-7,10H2

>  <InChI Key>
AFTKXLGGILZMHW-UHFFFAOYSA-N

