
 CHEMBL209176

 56 58  0  0  0  0  0  0  0  0999 V2000
    9.9272    1.9090    5.1653 C   0  0  0  0  0
    9.1968    1.4405    3.9408 C   0  0  0  0  0
    8.2797    2.2754    3.2897 C   0  0  0  0  0
    7.6030    1.8293    2.1530 C   0  0  0  0  0
    7.8297    0.5361    1.6725 C   0  0  0  0  0
    8.7223   -0.3147    2.3275 C   0  0  0  0  0
    9.4061    0.1419    3.4568 C   0  0  0  0  0
    6.9740    0.0419    0.2000 S   0  0  0  0  0
    5.6009   -0.2102    0.5729 O   0  0  0  0  0
    7.3265    0.9691   -0.8543 O   0  0  0  0  0
    7.6170   -1.4609   -0.2046 N   0  0  0  0  0
    8.8719   -1.4950   -0.9603 C   0  0  0  0  0
    9.4520   -2.9076   -0.8856 C   0  0  0  0  0
   10.9207   -2.9164   -1.3113 C   0  0  0  0  0
   11.4996   -4.3373   -1.3319 C   0  0  0  0  0
   12.8798   -4.3458   -1.8354 N   0  0  0  0  0
   13.8642   -3.7928   -0.8819 C   0  0  0  0  0
   14.1419   -4.6490    0.3757 C   0  0  0  0  0
   14.4713   -6.0544    0.0452 N   0  0  0  0  0
   13.5813   -6.6585   -0.9756 C   0  0  0  0  0
   13.3277   -5.7128   -2.1739 C   0  0  0  0  0
   14.9105   -6.8896    1.0927 C   0  0  0  0  0
   15.2681   -6.3925    2.3611 C   0  0  0  0  0
   15.7359   -7.2214    3.3919 C   0  0  0  0  0
   15.8718   -8.5859    3.1839 C   0  0  0  0  0
   15.5493   -9.1137    1.9426 C   0  0  0  0  0
   15.0864   -8.2756    0.9172 C   0  0  0  0  0
    9.8095    2.9875    5.3134 H   0  0  0  0  0
   10.9989    1.7053    5.0694 H   0  0  0  0  0
    9.5414    1.3959    6.0516 H   0  0  0  0  0
    8.0897    3.2806    3.6602 H   0  0  0  0  0
    6.9014    2.4900    1.6475 H   0  0  0  0  0
    8.8981   -1.3270    1.9787 H   0  0  0  0  0
   10.1061   -0.5217    3.9607 H   0  0  0  0  0
    6.8817   -2.1229   -0.4530 H   0  0  0  0  0
    9.5814   -0.7765   -0.5369 H   0  0  0  0  0
    8.6829   -1.2270   -2.0052 H   0  0  0  0  0
    8.8637   -3.5755   -1.5273 H   0  0  0  0  0
    9.3699   -3.2996    0.1361 H   0  0  0  0  0
   11.4824   -2.2859   -0.6131 H   0  0  0  0  0
   11.0160   -2.4645   -2.3064 H   0  0  0  0  0
   10.8718   -4.9324   -2.0082 H   0  0  0  0  0
   11.4153   -4.7974   -0.3407 H   0  0  0  0  0
   13.5843   -2.7798   -0.5737 H   0  0  0  0  0
   14.8120   -3.6672   -1.4234 H   0  0  0  0  0
   14.9854   -4.1671    0.8830 H   0  0  0  0  0
   13.2738   -4.6189    1.0458 H   0  0  0  0  0
   14.0258   -7.5599   -1.4079 H   0  0  0  0  0
   12.6274   -6.9380   -0.5117 H   0  0  0  0  0
   14.2623   -5.6238   -2.7449 H   0  0  0  0  0
   12.6144   -6.1817   -2.8631 H   0  0  0  0  0
   15.1957   -5.3363    2.5967 H   0  0  0  0  0
   15.9985   -6.7894    4.3540 H   0  0  0  0  0
   16.2376   -9.2303    3.9778 H   0  0  0  0  0
   15.6665  -10.1780    1.7568 H   0  0  0  0  0
   14.8894   -8.7534   -0.0361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 50  1  0  0  0
 21 51  1  0  0  0
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 23 24  1  0  0  0
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 26 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209176

>  <PubChem CID>
11740935

>  <Formula>
C21H29N3O2S

>  <Molecular Weight>
387.542000

>  <IUPAC Name>
4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H29N3O2S/c1-19-9-11-21(12-10-19)27(25,26)22-13-5-6-14-23-15-17-24(18-16-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-18H2,1H3

>  <InChI Key>
AHTUYJSMIBBIDE-UHFFFAOYSA-N

