
 CHEMBL100522

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.8215    1.7869   -1.3140 C   0  0  0  0  0
    4.2560    3.0574   -1.8788 C   0  0  0  0  0
    3.1008    3.6675   -1.3703 C   0  0  0  0  0
    2.6732    4.8516   -2.0086 C   0  0  0  0  0
    3.3727    5.3712   -3.0896 C   0  0  0  0  0
    4.4988    4.6985   -3.5101 C   0  0  0  0  0
    4.9480    3.5653   -2.9326 N   0  0  0  0  0
    2.3011    3.0814   -0.2048 C   0  0  0  0  0
    1.8100    4.1553    0.7078 C   0  0  0  0  0
    1.4074    4.9748    1.4214 N   0  0  0  0  0
    1.2538    2.1163   -0.6469 N   0  0  0  0  0
    0.2798    2.6296   -1.6263 C   0  0  0  0  0
   -0.6476    1.5103   -2.1780 C   0  0  0  0  0
   -0.8935    0.4520   -1.1908 N   0  0  0  0  0
   -0.8488    0.9347    0.1821 C   0  0  0  0  0
    0.5706    1.4550    0.5033 C   0  0  0  0  0
   -0.7567   -0.9123   -1.4126 C   0  0  0  0  0
   -0.6808   -1.7159   -0.4796 O   0  0  0  0  0
   -0.7758   -1.4008   -2.8493 C   0  0  0  0  0
   -0.2121   -2.8309   -3.0540 C   0  0  0  0  0
   -0.4876   -3.1852   -4.5359 C   0  0  0  0  0
    0.1008   -2.4318   -5.5730 C   0  0  0  0  0
   -0.1801   -2.7048   -6.9129 C   0  0  0  0  0
   -1.0359   -3.7499   -7.2451 C   0  0  0  0  0
   -1.6106   -4.5215   -6.2384 C   0  0  0  0  0
   -1.3438   -4.2399   -4.8960 C   0  0  0  0  0
    1.2645   -3.0382   -2.7161 C   0  0  0  0  0
    1.8206   -4.3147   -2.8450 C   0  0  0  0  0
    3.1105   -4.6311   -2.5770 N   0  0  0  0  0
    3.8995   -3.6308   -2.1428 C   0  0  0  0  0
    3.4625   -2.3298   -1.9765 C   0  0  0  0  0
    2.1336   -2.0307   -2.2754 C   0  0  0  0  0
   -0.9580   -3.7321   -2.2203 O   0  0  0  0  0
    4.1168    0.9629   -1.4539 H   0  0  0  0  0
    5.0547    1.9011   -0.2514 H   0  0  0  0  0
    5.7550    1.5208   -1.8227 H   0  0  0  0  0
    1.7767    5.3749   -1.6789 H   0  0  0  0  0
    3.0432    6.2752   -3.5889 H   0  0  0  0  0
    5.0880    5.0592   -4.3480 H   0  0  0  0  0
    3.0041    2.5046    0.4098 H   0  0  0  0  0
    0.7782    3.0572   -2.5016 H   0  0  0  0  0
   -0.3289    3.4259   -1.1810 H   0  0  0  0  0
   -1.6180    1.9383   -2.4519 H   0  0  0  0  0
   -0.1910    1.1143   -3.0832 H   0  0  0  0  0
   -1.5801    1.7498    0.2646 H   0  0  0  0  0
   -1.1465    0.1613    0.8970 H   0  0  0  0  0
    0.4724    2.1128    1.3740 H   0  0  0  0  0
    1.1964    0.6096    0.8119 H   0  0  0  0  0
   -0.2202   -0.7220   -3.4938 H   0  0  0  0  0
   -1.8309   -1.3674   -3.1531 H   0  0  0  0  0
    0.7853   -1.6169   -5.3473 H   0  0  0  0  0
    0.2751   -2.1044   -7.6961 H   0  0  0  0  0
   -1.2488   -3.9683   -8.2881 H   0  0  0  0  0
   -2.2697   -5.3461   -6.4966 H   0  0  0  0  0
   -1.8142   -4.8543   -4.1299 H   0  0  0  0  0
    1.2166   -5.1539   -3.1848 H   0  0  0  0  0
    4.9255   -3.9098   -1.9239 H   0  0  0  0  0
    4.1409   -1.5642   -1.6184 H   0  0  0  0  0
    1.8070   -1.0040   -2.1447 H   0  0  0  0  0
   -0.7994   -3.4368   -1.2983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
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 20 27  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL100522

>  <PubChem CID>
10411043

>  <Formula>
C26H27N5O2

>  <Molecular Weight>
441.535000

>  <IUPAC Name>
2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)(C4=CN=CC=C4)O

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)(C4=CN=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3

>  <InChI Key>
IGDPZQCLVSGOAP-UHFFFAOYSA-N

