
 CHEMBL195247

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.6288    1.0434   -0.3704 C   0  0  0  0  0
   -0.8770    0.6902   -0.2549 C   0  0  0  0  0
   -1.1286   -0.6288   -0.8769 N   0  0  0  0  0
   -0.2658   -1.6936   -0.3295 C   0  0  0  0  0
    1.2246   -1.2821   -0.4370 C   0  0  0  0  0
    1.5675    0.0279    0.1768 N   0  0  0  0  0
    1.5461   -0.0512    1.6441 C   0  0  0  0  0
    2.1059    1.1977    2.3404 C   0  0  0  0  0
    3.5354    1.5832    1.9361 C   0  0  0  0  0
    4.6024    0.5382    2.2646 C   0  0  0  0  0
    4.5875    0.2547    3.7046 N   0  0  0  0  0
    5.6931   -0.8528    4.3189 S   0  0  0  0  0
    6.9451   -0.6643    3.6242 O   0  0  0  0  0
    5.5961   -0.7658    5.7596 O   0  0  0  0  0
    4.9894   -2.4062    3.8344 C   0  0  0  0  0
    5.7138   -3.2676    3.0026 C   0  0  0  0  0
    5.1449   -4.4808    2.6150 C   0  0  0  0  0
    3.8689   -4.8151    3.0604 C   0  0  0  0  0
    3.1488   -3.9631    3.8943 C   0  0  0  0  0
    3.7110   -2.7496    4.2898 C   0  0  0  0  0
    3.3227   -5.9769    2.6794 F   0  0  0  0  0
   -2.4832   -0.9190   -1.1211 C   0  0  0  0  0
   -3.1996   -0.2994   -2.1817 C   0  0  0  0  0
   -4.5492   -0.6208   -2.4176 C   0  0  0  0  0
   -5.1998   -1.5637   -1.6204 C   0  0  0  0  0
   -4.5139   -2.1849   -0.5839 C   0  0  0  0  0
   -3.1767   -1.8621   -0.3382 C   0  0  0  0  0
   -5.4758    0.1016   -3.6903 Cl  0  0  0  0  0
   -2.3821    0.8055   -3.2560 Cl  0  0  0  0  0
    0.8692    1.1688   -1.4352 H   0  0  0  0  0
    0.8115    2.0256    0.0772 H   0  0  0  0  0
   -1.4519    1.4891   -0.7343 H   0  0  0  0  0
   -1.1834    0.6698    0.7984 H   0  0  0  0  0
   -0.5124   -1.8920    0.7205 H   0  0  0  0  0
   -0.4089   -2.6223   -0.8950 H   0  0  0  0  0
    1.8548   -2.0729   -0.0120 H   0  0  0  0  0
    1.4932   -1.2308   -1.5006 H   0  0  0  0  0
    2.1494   -0.9092    1.9654 H   0  0  0  0  0
    0.5350   -0.2366    2.0244 H   0  0  0  0  0
    2.0640    1.0342    3.4243 H   0  0  0  0  0
    1.4495    2.0556    2.1547 H   0  0  0  0  0
    3.7898    2.5186    2.4512 H   0  0  0  0  0
    3.5740    1.8053    0.8632 H   0  0  0  0  0
    5.5795    0.9452    1.9828 H   0  0  0  0  0
    4.4349   -0.3798    1.6936 H   0  0  0  0  0
    4.4542    1.0362    4.3460 H   0  0  0  0  0
    6.7118   -3.0043    2.6583 H   0  0  0  0  0
    5.6872   -5.1668    1.9713 H   0  0  0  0  0
    2.1591   -4.2538    4.2322 H   0  0  0  0  0
    3.1602   -2.0793    4.9457 H   0  0  0  0  0
   -6.2390   -1.8228   -1.8087 H   0  0  0  0  0
   -5.0168   -2.9243    0.0353 H   0  0  0  0  0
   -2.6859   -2.3631    0.4916 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195247

>  <PubChem CID>
44403232

>  <Formula>
C20H24Cl2FN3O2S

>  <Molecular Weight>
460.389000

>  <IUPAC Name>
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-fluorobenzenesulfonamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCNS(=O)(=O)C2=CC=C(C=C2)F)C3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNS(=O)(=O)C2=CC=C(C=C2)F)C3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H24Cl2FN3O2S/c21-18-4-3-5-19(20(18)22)26-14-12-25(13-15-26)11-2-1-10-24-29(27,28)17-8-6-16(23)7-9-17/h3-9,24H,1-2,10-15H2

>  <InChI Key>
FGJYYZXNIMNFLL-UHFFFAOYSA-N

