
 CHEMBL1681876

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.2369    2.0169    2.0417 C   0  0  0  0  0
    2.5370    2.0473    1.4179 N   0  0  0  0  0
    2.6549    2.2090    0.0510 C   0  0  0  0  0
    1.6955    2.2977   -0.7037 O   0  0  0  0  0
    4.0267    2.2652   -0.5031 C   0  0  0  0  0
    4.2679    1.9354   -1.8359 C   0  0  0  0  0
    5.5611    2.0570   -2.3641 C   0  0  0  0  0
    6.6072    2.5123   -1.5404 C   0  0  0  0  0
    6.3512    2.8309   -0.2427 N   0  0  0  0  0
    5.0942    2.7199    0.2416 C   0  0  0  0  0
    7.9315    2.7104   -2.0075 N   0  0  0  0  0
    8.6358    1.4421   -2.3048 C   0  0  0  0  0
   10.1812    1.6047   -2.3769 C   0  0  0  0  0
   10.7981    2.3475   -1.2279 N   0  0  0  0  0
   10.1873    3.7330   -1.3688 C   0  0  0  0  0
    8.6484    3.6939   -1.1475 C   0  0  0  0  0
   10.9181    4.8760   -0.6500 C   0  0  0  0  0
   12.3148    4.8584   -0.5140 C   0  0  0  0  0
   12.9971    5.8980    0.1274 C   0  0  0  0  0
   12.3035    7.0143    0.5838 C   0  0  0  0  0
   10.9299    7.0924    0.3936 C   0  0  0  0  0
   10.2464    6.0353   -0.2141 C   0  0  0  0  0
   10.4872    1.6329    0.0637 C   0  0  0  0  0
   11.0517    0.1875    0.1180 C   0  0  0  0  0
   12.5555    0.1484    0.3775 C   0  0  0  0  0
   12.8573    0.7729    1.6758 N   0  0  0  0  0
   12.4413    2.1860    1.6428 C   0  0  0  0  0
   10.9428    2.3136    1.3687 C   0  0  0  0  0
   14.2960    0.6352    1.9762 C   0  0  0  0  0
   14.7050    1.1289    3.3530 C   0  0  0  0  0
   15.9465    1.7610    3.5252 C   0  0  0  0  0
   16.3375    2.2300    4.7819 C   0  0  0  0  0
   15.4925    2.0640    5.8767 C   0  0  0  0  0
   14.2698    1.4143    5.7312 C   0  0  0  0  0
   13.8854    0.9348    4.4770 C   0  0  0  0  0
   15.9634    2.6664    7.4183 Cl  0  0  0  0  0
    5.7604    1.7166   -4.0467 Cl  0  0  0  0  0
    1.3624    1.7971    3.1044 H   0  0  0  0  0
    0.6205    1.2477    1.5695 H   0  0  0  0  0
    0.7600    2.9931    1.9180 H   0  0  0  0  0
    3.3369    1.8055    1.9864 H   0  0  0  0  0
    3.4446    1.6114   -2.4689 H   0  0  0  0  0
    4.9882    3.0560    1.2682 H   0  0  0  0  0
    8.3139    1.0590   -3.2785 H   0  0  0  0  0
    8.3849    0.6732   -1.5635 H   0  0  0  0  0
   10.6520    0.6258   -2.5085 H   0  0  0  0  0
   10.4350    2.1286   -3.3099 H   0  0  0  0  0
   10.3314    4.0290   -2.4205 H   0  0  0  0  0
    8.4857    3.5281   -0.0753 H   0  0  0  0  0
    8.2138    4.6689   -1.3948 H   0  0  0  0  0
   12.8844    4.0145   -0.8978 H   0  0  0  0  0
   14.0735    5.8373    0.2629 H   0  0  0  0  0
   12.8326    7.8289    1.0704 H   0  0  0  0  0
   10.3844    7.9777    0.7112 H   0  0  0  0  0
    9.1763    6.1624   -0.3491 H   0  0  0  0  0
    9.4014    1.5292    0.1582 H   0  0  0  0  0
   10.8185   -0.3935   -0.7780 H   0  0  0  0  0
   10.5424   -0.3516    0.9302 H   0  0  0  0  0
   12.8683   -0.9030    0.3936 H   0  0  0  0  0
   13.0998    0.6366   -0.4414 H   0  0  0  0  0
   12.6278    2.6647    2.6102 H   0  0  0  0  0
   13.0290    2.7284    0.9005 H   0  0  0  0  0
   10.4072    1.8307    2.2003 H   0  0  0  0  0
   10.6295    3.3579    1.4191 H   0  0  0  0  0
   14.8865    1.1540    1.2091 H   0  0  0  0  0
   14.5773   -0.4255    1.9356 H   0  0  0  0  0
   16.6149    1.8997    2.6781 H   0  0  0  0  0
   17.2970    2.7264    4.8974 H   0  0  0  0  0
   13.6090    1.2823    6.5832 H   0  0  0  0  0
   12.9261    0.4315    4.3687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
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 11 16  1  0  0  0
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 26 27  1  0  0  0
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 29 30  1  0  0  0
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 29 66  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1681876

>  <PubChem CID>
53318914

>  <Formula>
C29H33Cl2N5O

>  <Molecular Weight>
538.517000

>  <IUPAC Name>
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-phenylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC(=O)C1=CC(=C(N=C1)N2CCN(C(C2)C3=CC=CC=C3)C4CCN(CC4)CC5=CC=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CNC(=O)C1=CC(=C(N=C1)N2CCN([C@H](C2)C3=CC=CC=C3)C4CCN(CC4)CC5=CC=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C29H33Cl2N5O/c1-32-29(37)23-17-26(31)28(33-18-23)35-15-16-36(27(20-35)22-5-3-2-4-6-22)25-11-13-34(14-12-25)19-21-7-9-24(30)10-8-21/h2-10,17-18,25,27H,11-16,19-20H2,1H3,(H,32,37)/t27-/m1/s1

>  <InChI Key>
BQGPSOUAQNSHSM-HHHXNRCGSA-N

