
 CHEMBL162200

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.1682   -6.6346    8.0125 C   0  0  0  0  0
    6.5118   -7.6200    7.1354 N   0  0  0  0  0
    6.2251   -7.2320    5.7843 C   0  0  0  0  0
    5.5683   -6.0309    5.5015 C   0  0  0  0  0
    5.2039   -5.7251    4.1878 C   0  0  0  0  0
    5.4847   -6.6206    3.1471 C   0  0  0  0  0
    6.1619   -7.8129    3.4321 C   0  0  0  0  0
    6.5155   -8.1213    4.7492 C   0  0  0  0  0
    5.0632   -6.2514    1.7647 C   0  0  0  0  0
    4.8078   -5.0823    1.4967 O   0  0  0  0  0
    4.9567   -7.2786    0.8574 N   0  0  0  0  0
    4.5131   -7.0682   -0.5123 C   0  0  0  0  0
    3.0813   -7.6072   -0.7248 C   0  0  0  0  0
    2.5476   -7.2492   -2.1419 C   0  0  0  0  0
    3.1305   -8.1243   -3.1880 N   0  0  0  0  0
    2.9036   -9.5487   -2.8715 C   0  0  0  0  0
    3.5021   -9.8980   -1.4890 C   0  0  0  0  0
    2.9730   -9.0646   -0.3820 N   0  0  0  0  0
    4.3047   -7.7156   -3.8297 C   0  0  0  0  0
    4.5252   -6.3655   -4.1587 C   0  0  0  0  0
    5.6975   -5.9264   -4.7892 C   0  0  0  0  0
    6.6829   -6.8373   -5.1404 C   0  0  0  0  0
    6.4863   -8.1834   -4.8681 C   0  0  0  0  0
    5.3136   -8.6106   -4.2284 C   0  0  0  0  0
    5.4037   -8.6843    7.8740 S   0  0  0  0  0
    5.1516   -9.8019    6.9860 O   0  0  0  0  0
    5.8427   -8.9087    9.2368 O   0  0  0  0  0
    3.9114   -7.7085    7.9455 C   0  0  0  0  0
    7.7303   -7.1478    8.7994 H   0  0  0  0  0
    6.4416   -5.9562    8.4676 H   0  0  0  0  0
    7.8945   -6.0409    7.4467 H   0  0  0  0  0
    5.3192   -5.3289    6.2913 H   0  0  0  0  0
    4.6892   -4.7890    3.9772 H   0  0  0  0  0
    6.4345   -8.5118    2.6468 H   0  0  0  0  0
    7.0178   -9.0622    4.9652 H   0  0  0  0  0
    4.9211   -8.2395    1.1724 H   0  0  0  0  0
    5.2379   -7.5854   -1.1470 H   0  0  0  0  0
    4.5558   -6.0013   -0.7560 H   0  0  0  0  0
    2.4391   -7.0857   -0.0018 H   0  0  0  0  0
    2.6693   -6.1798   -2.3335 H   0  0  0  0  0
    1.4616   -7.4160   -2.1483 H   0  0  0  0  0
    1.8193   -9.7219   -2.8377 H   0  0  0  0  0
    3.2701  -10.2242   -3.6510 H   0  0  0  0  0
    3.2797  -10.9465   -1.2606 H   0  0  0  0  0
    4.5941   -9.8130   -1.5126 H   0  0  0  0  0
    1.9769   -9.2749   -0.2971 H   0  0  0  0  0
    3.7708   -5.6118   -3.9543 H   0  0  0  0  0
    5.8271   -4.8705   -5.0123 H   0  0  0  0  0
    7.5910   -6.5025   -5.6333 H   0  0  0  0  0
    7.2425   -8.9112   -5.1509 H   0  0  0  0  0
    5.2329   -9.6758   -4.0417 H   0  0  0  0  0
    4.1202   -6.7565    8.4352 H   0  0  0  0  0
    3.1766   -8.2669    8.5303 H   0  0  0  0  0
    3.5269   -7.5607    6.9350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  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 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL162200

>  <PubChem CID>
14998855

>  <Formula>
C20H26N4O3S

>  <Molecular Weight>
402.513000

>  <IUPAC Name>
4-[methyl(methylsulfonyl)amino]-N-[(4-phenylpiperazin-2-yl)methyl]benzamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1=CC=C(C=C1)C(=O)NCC2CN(CCN2)C3=CC=CC=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CN(C1=CC=C(C=C1)C(=O)NCC2CN(CCN2)C3=CC=CC=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C20H26N4O3S/c1-23(28(2,26)27)18-10-8-16(9-11-18)20(25)22-14-17-15-24(13-12-21-17)19-6-4-3-5-7-19/h3-11,17,21H,12-15H2,1-2H3,(H,22,25)

>  <InChI Key>
KYAHCCSGINNXKL-UHFFFAOYSA-N

