
 CHEMBL193400

 43 46  0  0  0  0  0  0  0  0999 V2000
   -2.9628   -1.0978    1.9785 C   0  0  0  0  0
   -2.4146   -1.8426    0.7419 C   0  0  0  0  0
   -1.9007   -0.8985   -0.2762 N   0  0  0  0  0
   -1.0176    0.1487    0.2528 C   0  0  0  0  0
   -1.5831    0.8032    1.5384 C   0  0  0  0  0
   -1.9885   -0.1633    2.5780 N   0  0  0  0  0
   -2.6575   -0.7566   -1.4489 C   0  0  0  0  0
   -2.8953   -1.8915   -2.2885 C   0  0  0  0  0
   -3.7204   -1.8478   -3.4098 C   0  0  0  0  0
   -4.3423   -0.6669   -3.7892 C   0  0  0  0  0
   -4.0812    0.4921   -3.0449 C   0  0  0  0  0
   -3.2446    0.4733   -1.9052 C   0  0  0  0  0
   -3.1996    1.8280   -1.4376 C   0  0  0  0  0
   -3.9792    2.6140   -2.2467 C   0  0  0  0  0
   -4.5312    1.7946   -3.1897 N   0  0  0  0  0
   -5.3979    2.4426   -4.5130 S   0  0  0  0  0
   -6.0438    1.3490   -5.2056 O   0  0  0  0  0
   -6.1516    3.5546   -3.9603 O   0  0  0  0  0
   -4.1218    3.0912   -5.5578 C   0  0  0  0  0
   -3.2086    2.2160   -6.1520 C   0  0  0  0  0
   -2.1890    2.7397   -6.9425 C   0  0  0  0  0
   -2.0844    4.1158   -7.1492 C   0  0  0  0  0
   -3.0117    4.9819   -6.5665 C   0  0  0  0  0
   -4.0359    4.4714   -5.7696 C   0  0  0  0  0
   -1.0436    1.6795   -7.6652 Cl  0  0  0  0  0
   -2.0915   -3.4158   -2.0183 Cl  0  0  0  0  0
   -3.8727   -0.5482    1.7061 H   0  0  0  0  0
   -3.2539   -1.8311    2.7386 H   0  0  0  0  0
   -3.2126   -2.4895    0.3615 H   0  0  0  0  0
   -1.5881   -2.4949    1.0516 H   0  0  0  0  0
   -0.0639   -0.3304    0.5114 H   0  0  0  0  0
   -0.7671    0.9029   -0.5002 H   0  0  0  0  0
   -0.8269    1.4744    1.9598 H   0  0  0  0  0
   -2.4537    1.4248    1.3119 H   0  0  0  0  0
   -1.1645   -0.6997    2.8500 H   0  0  0  0  0
   -3.8857   -2.7450   -4.0029 H   0  0  0  0  0
   -5.0003   -0.6739   -4.6535 H   0  0  0  0  0
   -2.6397    2.2197   -0.6048 H   0  0  0  0  0
   -4.1829    3.6777   -2.2221 H   0  0  0  0  0
   -3.2849    1.1415   -6.0091 H   0  0  0  0  0
   -1.2853    4.5193   -7.7665 H   0  0  0  0  0
   -2.9342    6.0541   -6.7341 H   0  0  0  0  0
   -4.7543    5.1547   -5.3193 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  7  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
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  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 40  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL193400

>  <PubChem CID>
9822810

>  <Formula>
C18H17Cl2N3O2S

>  <Molecular Weight>
410.313000

>  <IUPAC Name>
5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1)C2=C(C=CC3=C2C=CN3S(=O)(=O)C4=CC(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1)C2=C(C=CC3=C2C=CN3S(=O)(=O)C4=CC(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H17Cl2N3O2S/c19-13-2-1-3-14(12-13)26(24,25)23-9-6-15-17(23)5-4-16(20)18(15)22-10-7-21-8-11-22/h1-6,9,12,21H,7-8,10-11H2

>  <InChI Key>
IAOGIUYLCUOQQA-UHFFFAOYSA-N

