
 CHEMBL128723

 79 83  0  0  0  0  0  0  0  0999 V2000
    1.8367   -0.6570    2.3907 C   0  0  0  0  0
    1.7259   -0.5913    0.9362 N   0  0  0  0  0
    2.5249   -1.5811    0.1968 C   0  0  0  0  0
    1.9652   -3.0194    0.3894 C   0  0  0  0  0
    0.9624   -3.4046   -0.7192 C   0  0  0  0  0
    0.2914   -4.7673   -0.4381 C   0  0  0  0  0
   -0.6802   -5.1660   -1.4680 N   0  0  0  0  0
   -0.0812   -5.3780   -2.7894 C   0  0  0  0  0
    0.7789   -6.6378   -2.9008 C   0  0  0  0  0
    0.1326   -7.9287   -2.3482 C   0  0  0  0  0
   -0.6491   -7.6660   -1.0528 C   0  0  0  0  0
   -1.4492   -6.3592   -1.0695 C   0  0  0  0  0
   -0.6428   -8.7560   -3.3775 C   0  0  0  0  0
   -1.5529   -8.0975   -4.2333 C   0  0  0  0  0
   -2.2079   -8.7467   -5.2807 C   0  0  0  0  0
   -1.9877  -10.0935   -5.4980 C   0  0  0  0  0
   -1.1507  -10.7913   -4.6331 C   0  0  0  0  0
   -0.4938  -10.1540   -3.5541 C   0  0  0  0  0
    0.4304  -11.3142   -2.4900 S   0  0  0  0  0
    1.3884  -10.5587   -1.6250 O   0  0  0  0  0
   -0.9679  -11.8056   -1.4483 C   0  0  0  0  0
    3.0987   -4.0254    0.5331 C   0  0  0  0  0
    3.3103   -4.6462    1.7760 C   0  0  0  0  0
    4.3124   -5.6081    1.9377 C   0  0  0  0  0
    5.1189   -5.9586    0.8526 C   0  0  0  0  0
    4.9237   -5.3375   -0.3845 C   0  0  0  0  0
    3.9250   -4.3726   -0.5434 C   0  0  0  0  0
    6.3690   -7.1437    0.9727 Cl  0  0  0  0  0
    4.4911   -6.3214    3.5012 Cl  0  0  0  0  0
    1.0543    0.4024    0.2115 C   0  0  0  0  0
    1.2177    0.5705   -0.9945 O   0  0  0  0  0
   -0.0527    1.1777    0.8429 C   0  0  0  0  0
   -1.2942    1.0161    0.1991 C   0  0  0  0  0
   -2.4503    1.5739    0.7369 C   0  0  0  0  0
   -2.3805    2.2448    1.9579 C   0  0  0  0  0
   -1.1492    2.4424    2.6038 C   0  0  0  0  0
    0.0522    1.9834    2.0042 C   0  0  0  0  0
    1.2699    2.3606    2.6154 C   0  0  0  0  0
    1.2976    3.0032    3.8565 C   0  0  0  0  0
    0.1048    3.3321    4.4945 C   0  0  0  0  0
   -1.1103    3.0886    3.8500 C   0  0  0  0  0
    0.1183    3.9045    5.8080 C   0  0  0  0  0
    0.1219    4.3421    6.8822 N   0  0  0  0  0
   -3.7041    1.4441    0.0542 C   0  0  0  0  0
   -4.7240    1.3567   -0.4922 N   0  0  0  0  0
    0.9084   -0.3640    2.8788 H   0  0  0  0  0
    2.6622   -0.0075    2.6963 H   0  0  0  0  0
    2.0890   -1.6662    2.7249 H   0  0  0  0  0
    3.5523   -1.4915    0.5725 H   0  0  0  0  0
    2.5631   -1.3374   -0.8713 H   0  0  0  0  0
    1.3836   -3.0541    1.3186 H   0  0  0  0  0
    1.4831   -3.4106   -1.6810 H   0  0  0  0  0
    0.1831   -2.6342   -0.7863 H   0  0  0  0  0
   -0.2366   -4.6746    0.5206 H   0  0  0  0  0
    1.0506   -5.5435   -0.3005 H   0  0  0  0  0
    0.5140   -4.5151   -3.1026 H   0  0  0  0  0
   -0.8876   -5.3904   -3.5256 H   0  0  0  0  0
    1.0965   -6.7789   -3.9410 H   0  0  0  0  0
    1.7034   -6.4585   -2.3337 H   0  0  0  0  0
    1.0060   -8.5157   -2.0755 H   0  0  0  0  0
   -1.3213   -8.5013   -0.8231 H   0  0  0  0  0
    0.0657   -7.6243   -0.2201 H   0  0  0  0  0
   -2.3030   -6.4682   -1.7494 H   0  0  0  0  0
   -1.8955   -6.1985   -0.0796 H   0  0  0  0  0
   -1.7780   -7.0462   -4.1087 H   0  0  0  0  0
   -2.8794   -8.1878   -5.9280 H   0  0  0  0  0
   -2.4766  -10.6030   -6.3237 H   0  0  0  0  0
   -1.0137  -11.8575   -4.8066 H   0  0  0  0  0
   -1.7140  -12.3275   -2.0524 H   0  0  0  0  0
   -1.4144  -10.9267   -0.9784 H   0  0  0  0  0
   -0.6003  -12.4809   -0.6720 H   0  0  0  0  0
    2.6799   -4.3905    2.6259 H   0  0  0  0  0
    5.5452   -5.6072   -1.2356 H   0  0  0  0  0
    3.7926   -3.9105   -1.5201 H   0  0  0  0  0
   -1.3475    0.4446   -0.7286 H   0  0  0  0  0
   -3.2967    2.6367    2.4006 H   0  0  0  0  0
    2.2189    2.1322    2.1314 H   0  0  0  0  0
    2.2557    3.2247    4.3238 H   0  0  0  0  0
   -2.0393    3.3883    4.3372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2 30  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4 22  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  8 57  1  0  0  0
  9 10  1  0  0  0
  9 58  1  0  0  0
  9 59  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 12 63  1  0  0  0
 12 64  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 65  1  0  0  0
 15 16  2  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 17 18  2  0  0  0
 17 68  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 69  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 72  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 73  1  0  0  0
 27 74  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 34 35  2  0  0  0
 34 44  1  0  0  0
 35 36  1  0  0  0
 35 76  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 39 78  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 41 79  1  0  0  0
 42 43  3  0  0  0
 44 45  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL128723

>  <PubChem CID>
11039595

>  <Formula>
C36H34Cl2N4O2S

>  <Molecular Weight>
657.654000

>  <IUPAC Name>
3,6-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=C4C=CC(=C5)C#N)C#N

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC(CC1)C2=CC=CC=C2[S@@](=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=C4C=CC(=C5)C#N)C#N

>  <InChI Std. ID>
InChI=1S/C36H34Cl2N4O2S/c1-41(36(43)32-19-25(22-40)18-29-17-24(21-39)7-9-30(29)32)23-28(27-8-10-33(37)34(38)20-27)13-16-42-14-11-26(12-15-42)31-5-3-4-6-35(31)45(2)44/h3-10,17-20,26,28H,11-16,23H2,1-2H3/t28-,45+/m1/s1

>  <InChI Key>
BSSVREWDZWQWLT-UDKJZQBVSA-N

