
 CHEMBL149326

 84 88  0  0  0  0  0  0  0  0999 V2000
    3.1259    0.8716   -2.1848 C   0  0  0  0  0
    1.9399   -0.0779   -2.2322 C   0  0  0  0  0
    0.6040    0.6016   -2.4500 C   0  0  0  0  0
   -0.2611    0.9453   -1.3674 C   0  0  0  0  0
   -1.5685    1.4729   -1.6020 C   0  0  0  0  0
   -2.5388    1.7652   -0.6055 C   0  0  0  0  0
   -3.8207    2.2211   -0.9099 C   0  0  0  0  0
   -4.1706    2.4739   -2.2239 C   0  0  0  0  0
   -3.2339    2.2437   -3.2307 C   0  0  0  0  0
   -1.9663    1.7283   -2.9333 C   0  0  0  0  0
   -1.0729    1.4838   -3.9866 C   0  0  0  0  0
    0.1787    0.9164   -3.7522 C   0  0  0  0  0
    1.0365    0.7312   -4.9045 C   0  0  0  0  0
    1.7111    0.5553   -5.8230 N   0  0  0  0  0
    0.3582    1.0466   -0.0181 C   0  0  0  0  0
    0.8748    2.1355    0.2475 O   0  0  0  0  0
    0.4815   -0.0731    0.7948 N   0  0  0  0  0
    1.7801   -0.1208    1.4900 C   0  0  0  0  0
   -0.6379   -0.3070    1.6923 C   0  0  0  0  0
   -1.3217   -1.6787    1.4964 C   0  0  0  0  0
   -0.7900   -2.6435    2.5763 C   0  0  0  0  0
   -1.5090   -3.9977    2.6988 C   0  0  0  0  0
   -1.0156   -4.6965    3.8977 N   0  0  0  0  0
   -1.5405   -4.1332    5.1515 C   0  0  0  0  0
   -2.9699   -4.5452    5.5029 C   0  0  0  0  0
   -3.2401   -6.0578    5.4086 C   0  0  0  0  0
   -2.6207   -6.6424    4.1312 C   0  0  0  0  0
   -1.2032   -6.1516    3.8366 C   0  0  0  0  0
   -2.9252   -6.8157    6.7026 C   0  0  0  0  0
   -1.6127   -6.7546    7.2256 C   0  0  0  0  0
   -1.2621   -7.3081    8.4586 C   0  0  0  0  0
   -2.2156   -7.9647    9.2120 C   0  0  0  0  0
   -3.5053   -8.0959    8.7056 C   0  0  0  0  0
   -3.8733   -7.5507    7.4543 C   0  0  0  0  0
   -5.5710   -7.9950    6.9704 S   0  0  0  0  0
   -6.1092   -6.9603    6.0323 O   0  0  0  0  0
   -5.1620   -9.4814    6.0227 C   0  0  0  0  0
   -2.8376   -1.5292    1.5606 C   0  0  0  0  0
   -3.6250   -1.9882    0.4926 C   0  0  0  0  0
   -5.0217   -1.8994    0.5380 C   0  0  0  0  0
   -5.6478   -1.3406    1.6556 C   0  0  0  0  0
   -4.8745   -0.8746    2.7202 C   0  0  0  0  0
   -3.4804   -0.9705    2.6767 C   0  0  0  0  0
   -7.3646   -1.1995    1.7850 Cl  0  0  0  0  0
   -5.9098   -2.5105   -0.8129 Cl  0  0  0  0  0
    4.0561    0.3004   -2.1009 H   0  0  0  0  0
    3.0642    1.5443   -1.3253 H   0  0  0  0  0
    3.1924    1.4859   -3.0879 H   0  0  0  0  0
    1.9158   -0.6989   -1.3324 H   0  0  0  0  0
    2.1028   -0.8113   -3.0366 H   0  0  0  0  0
   -2.3198    1.6445    0.4500 H   0  0  0  0  0
   -4.5456    2.3862   -0.1134 H   0  0  0  0  0
   -5.1580    2.8541   -2.4697 H   0  0  0  0  0
   -3.5202    2.4695   -4.2584 H   0  0  0  0  0
   -1.3609    1.7396   -5.0064 H   0  0  0  0  0
    2.5960    0.0229    0.7800 H   0  0  0  0  0
    1.8918   -1.0982    1.9705 H   0  0  0  0  0
    1.8393    0.6753    2.2458 H   0  0  0  0  0
   -1.3482    0.5112    1.5925 H   0  0  0  0  0
   -0.2866   -0.1910    2.7281 H   0  0  0  0  0
   -1.0503   -2.0769    0.5091 H   0  0  0  0  0
   -0.8206   -2.1165    3.5348 H   0  0  0  0  0
    0.2741   -2.8344    2.3807 H   0  0  0  0  0
   -1.2757   -4.5726    1.7938 H   0  0  0  0  0
   -2.5975   -3.8953    2.7350 H   0  0  0  0  0
   -1.5028   -3.0398    5.1537 H   0  0  0  0  0
   -0.8528   -4.3969    5.9583 H   0  0  0  0  0
   -3.2260   -4.1662    6.5009 H   0  0  0  0  0
   -3.6484   -4.0319    4.8076 H   0  0  0  0  0
   -4.3112   -6.1187    5.2462 H   0  0  0  0  0
   -2.6364   -7.7386    4.1632 H   0  0  0  0  0
   -3.2566   -6.3532    3.2821 H   0  0  0  0  0
   -0.5048   -6.6183    4.5397 H   0  0  0  0  0
   -0.8902   -6.5298    2.8556 H   0  0  0  0  0
   -0.8144   -6.2622    6.6838 H   0  0  0  0  0
   -0.2436   -7.2113    8.8257 H   0  0  0  0  0
   -1.9582   -8.3870   10.1789 H   0  0  0  0  0
   -4.2346   -8.6409    9.3034 H   0  0  0  0  0
   -4.1328   -9.8037    6.2022 H   0  0  0  0  0
   -5.3019   -9.2891    4.9564 H   0  0  0  0  0
   -5.8363  -10.2807    6.3383 H   0  0  0  0  0
   -3.1510   -2.4307   -0.3824 H   0  0  0  0  0
   -5.3539   -0.4411    3.5967 H   0  0  0  0  0
   -2.9055   -0.6105    3.5286 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  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  2  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 13 14  3  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 20 38  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 26  1  0  0  0
 25 68  1  0  0  0
 25 69  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 70  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 73  1  0  0  0
 28 74  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 75  1  0  0  0
 31 32  2  0  0  0
 31 76  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 34  2  0  0  0
 33 78  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 82  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 83  1  0  0  0
 43 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL149326

>  <PubChem CID>
9874473

>  <Formula>
C37H39Cl2N3O2S

>  <Molecular Weight>
660.698000

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

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C2=CC=CC=C2C=C1C#N)C(=O)N(C)CC(CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CCC1=C(C2=CC=CC=C2C=C1C#N)C(=O)N(C)C[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1

>  <InChI Key>
NSRJRZGIVAVYNI-UDKJZQBVSA-N

