
 CHEMBL2111540

 62 65  0  0  0  0  0  0  0  0999 V2000
   11.7457   11.3477   -9.5783 C   0  0  0  0  0
   11.0819   11.7524   -8.3849 O   0  0  0  0  0
   10.2821   10.8117   -7.7912 C   0  0  0  0  0
    9.3235   11.3238   -6.9142 C   0  0  0  0  0
    8.4314   10.4699   -6.2609 C   0  0  0  0  0
    8.4924    9.0876   -6.4734 C   0  0  0  0  0
    9.4621    8.5797   -7.3446 C   0  0  0  0  0
   10.3614    9.4371   -7.9921 C   0  0  0  0  0
    7.2221    8.0288   -5.7350 S   0  0  0  0  0
    6.7372    7.1753   -6.8724 O   0  0  0  0  0
    8.3546    6.9641   -4.7990 C   0  0  0  0  0
    8.7314    5.7086   -5.2891 C   0  0  0  0  0
    9.5224    4.8469   -4.5221 C   0  0  0  0  0
    9.9542    5.2183   -3.2379 C   0  0  0  0  0
    9.5613    6.4802   -2.7477 C   0  0  0  0  0
    8.7717    7.3433   -3.5189 C   0  0  0  0  0
   10.7971    4.2346   -2.4087 C   0  0  0  0  0
   11.8199    4.8927   -1.6302 C   0  0  0  0  0
   12.6352    5.4173   -1.0098 N   0  0  0  0  0
    9.9651    3.2447   -1.6495 N   0  0  0  0  0
    8.9752    3.8786   -0.7563 C   0  0  0  0  0
    8.3356    2.9194    0.2740 C   0  0  0  0  0
    9.3278    2.1894    1.0972 N   0  0  0  0  0
   10.1154    1.3943    0.1259 C   0  0  0  0  0
   10.8189    2.2449   -0.9580 C   0  0  0  0  0
   10.1616    3.0964    1.9407 C   0  0  0  0  0
    9.3174    3.9558    2.9156 C   0  0  0  0  0
    8.6437    3.1181    4.0010 C   0  0  0  0  0
    9.6734    2.3238    4.7989 C   0  0  0  0  0
   10.5774    1.4917    3.8931 C   0  0  0  0  0
   11.2103    2.3478    2.7978 C   0  0  0  0  0
   12.2210   12.2324  -10.0128 H   0  0  0  0  0
   11.0355   10.9555  -10.3146 H   0  0  0  0  0
   12.5339   10.6197   -9.3633 H   0  0  0  0  0
    9.2540   12.3973   -6.7605 H   0  0  0  0  0
    7.6629   10.8984   -5.6199 H   0  0  0  0  0
    9.5112    7.5132   -7.5515 H   0  0  0  0  0
   11.1031    8.9975   -8.6521 H   0  0  0  0  0
    8.3936    5.3839   -6.2710 H   0  0  0  0  0
    9.7837    3.8727   -4.9320 H   0  0  0  0  0
    9.8516    6.8031   -1.7489 H   0  0  0  0  0
    8.4677    8.2987   -3.0981 H   0  0  0  0  0
   11.3426    3.6359   -3.1538 H   0  0  0  0  0
    8.1569    4.2808   -1.3654 H   0  0  0  0  0
    9.4158    4.7249   -0.2168 H   0  0  0  0  0
    7.6194    3.4603    0.8995 H   0  0  0  0  0
    7.7171    2.1851   -0.2623 H   0  0  0  0  0
   10.8471    0.7581    0.6343 H   0  0  0  0  0
    9.4405    0.6832   -0.3710 H   0  0  0  0  0
   11.6775    2.7177   -0.4689 H   0  0  0  0  0
   11.2323    1.5653   -1.7140 H   0  0  0  0  0
   10.7192    3.7927    1.3045 H   0  0  0  0  0
    8.5697    4.5566    2.3891 H   0  0  0  0  0
    9.9791    4.6888    3.3973 H   0  0  0  0  0
    8.0868    3.7758    4.6779 H   0  0  0  0  0
    7.9147    2.4334    3.5518 H   0  0  0  0  0
   10.2904    3.0202    5.3818 H   0  0  0  0  0
    9.1660    1.6725    5.5189 H   0  0  0  0  0
   11.3674    1.0291    4.4960 H   0  0  0  0  0
   10.0000    0.6753    3.4436 H   0  0  0  0  0
   11.8646    3.0930    3.2720 H   0  0  0  0  0
   11.8771    1.7366    2.1826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  3  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
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 26 31  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111540

>  <PubChem CID>
9889312

>  <Formula>
C25H31N3O2S

>  <Molecular Weight>
437.602000

>  <IUPAC Name>
2-(4-cyclohexylpiperazin-1-yl)-2-[4-[(S)-(4-methoxyphenyl)sulfinyl]phenyl]acetonitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C(C#N)N3CCN(CC3)C4CCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[S@@](=O)C2=CC=C(C=C2)C(C#N)N3CCN(CC3)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C25H31N3O2S/c1-30-22-9-13-24(14-10-22)31(29)23-11-7-20(8-12-23)25(19-26)28-17-15-27(16-18-28)21-5-3-2-4-6-21/h7-14,21,25H,2-6,15-18H2,1H3/t25?,31-/m0/s1

>  <InChI Key>
BFELQLHLUNQIHL-KHTLXAHUSA-N

