
 CHEMBL103571

 64 67  0  0  0  0  0  0  0  0999 V2000
   -8.3461   -1.4153   -3.5339 C   0  0  0  0  0
   -8.4606   -1.9960   -2.1542 C   0  0  0  0  0
   -7.6038   -1.6315   -1.1051 C   0  0  0  0  0
   -7.8105   -2.2548    0.1409 C   0  0  0  0  0
   -8.8278   -3.1871    0.3031 C   0  0  0  0  0
   -9.6149   -3.4810   -0.7911 C   0  0  0  0  0
   -9.4475   -2.9168   -2.0058 N   0  0  0  0  0
   -6.5082   -0.5760   -1.2566 C   0  0  0  0  0
   -6.9324    0.6491   -0.5080 C   0  0  0  0  0
   -7.2437    1.6129    0.0511 N   0  0  0  0  0
   -5.1713   -1.1028   -0.8473 N   0  0  0  0  0
   -4.1116   -0.0765   -0.8123 C   0  0  0  0  0
   -2.7816   -0.6491   -0.2759 C   0  0  0  0  0
   -2.4222   -1.9390   -0.8596 N   0  0  0  0  0
   -3.2465   -2.3812   -1.9783 C   0  0  0  0  0
   -4.7583   -2.2585   -1.6819 C   0  0  0  0  0
   -1.2588   -2.5578   -0.4151 C   0  0  0  0  0
   -0.5269   -2.0270    0.4250 O   0  0  0  0  0
   -0.9424   -3.9432   -1.0094 C   0  0  0  0  0
    0.2112   -4.6158   -0.4060 N   0  0  0  0  0
    1.4316   -4.3838   -1.0313 C   0  0  0  0  0
    1.5830   -3.8560   -2.1272 O   0  0  0  0  0
    0.2193   -4.9462    1.0395 C   0  0  0  0  0
   -1.1547   -5.0351    1.7106 C   0  0  0  0  0
   -2.1538   -5.9262    1.2828 C   0  0  0  0  0
   -3.4155   -5.9312    1.8833 C   0  0  0  0  0
   -3.6897   -5.0687    2.9416 C   0  0  0  0  0
   -2.7019   -4.2043    3.4044 C   0  0  0  0  0
   -1.4461   -4.1870    2.7943 C   0  0  0  0  0
    1.0716   -6.1858    1.3402 C   0  0  0  0  0
    2.0581   -6.1269    2.3407 C   0  0  0  0  0
    2.8786   -7.2265    2.5998 C   0  0  0  0  0
    2.7162   -8.4045    1.8749 C   0  0  0  0  0
    1.7340   -8.4853    0.8904 C   0  0  0  0  0
    0.9191   -7.3835    0.6214 C   0  0  0  0  0
   -7.4043   -1.7243   -3.9973 H   0  0  0  0  0
   -8.4017   -0.3233   -3.5020 H   0  0  0  0  0
   -9.1634   -1.7670   -4.1729 H   0  0  0  0  0
   -7.1779   -2.0063    0.9920 H   0  0  0  0  0
   -9.0039   -3.6650    1.2602 H   0  0  0  0  0
  -10.4269   -4.1991   -0.7217 H   0  0  0  0  0
   -6.4211   -0.2736   -2.3070 H   0  0  0  0  0
   -4.3842    0.7575   -0.1569 H   0  0  0  0  0
   -3.9579    0.3377   -1.8174 H   0  0  0  0  0
   -1.9676    0.0579   -0.4746 H   0  0  0  0  0
   -2.8427   -0.7845    0.8112 H   0  0  0  0  0
   -2.9831   -1.7365   -2.8265 H   0  0  0  0  0
   -3.0195   -3.4055   -2.2802 H   0  0  0  0  0
   -5.2662   -2.2578   -2.6546 H   0  0  0  0  0
   -5.0762   -3.1678   -1.1575 H   0  0  0  0  0
   -0.7642   -3.8073   -2.0821 H   0  0  0  0  0
   -1.8108   -4.5964   -0.9110 H   0  0  0  0  0
    2.2952   -4.7696   -0.4662 H   0  0  0  0  0
    0.7477   -4.0937    1.4908 H   0  0  0  0  0
   -1.9685   -6.6068    0.4560 H   0  0  0  0  0
   -4.1864   -6.6072    1.5224 H   0  0  0  0  0
   -4.6712   -5.0710    3.4078 H   0  0  0  0  0
   -2.9090   -3.5346    4.2352 H   0  0  0  0  0
   -0.6975   -3.4862    3.1605 H   0  0  0  0  0
    2.2054   -5.2157    2.9172 H   0  0  0  0  0
    3.6480   -7.1619    3.3652 H   0  0  0  0  0
    3.3569   -9.2593    2.0757 H   0  0  0  0  0
    1.6074   -9.4052    0.3253 H   0  0  0  0  0
    0.1740   -7.4623   -0.1662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 42  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 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103571

>  <PubChem CID>
10050241

>  <Formula>
C28H29N5O2

>  <Molecular Weight>
467.573000

>  <IUPAC Name>
N-benzhydryl-N-[2-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]formamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3

>  <InChI Key>
AZGZBAOEVIOOGR-UHFFFAOYSA-N

