
 CHEMBL211820

 62 67  0  0  0  0  0  0  0  0999 V2000
   -0.6836   -0.5025    2.6867 C   0  0  0  0  0
   -0.0929    0.8440    2.3813 C   0  0  0  0  0
    0.7925   -0.3790    2.3952 C   0  0  0  0  0
    1.3404   -0.9492    1.1198 C   0  0  0  0  0
    2.7819   -0.7032    0.9917 N   0  0  0  0  0
    3.3465   -1.4510   -0.1477 C   0  0  0  0  0
    2.9285   -0.9220   -1.5351 C   0  0  0  0  0
    3.2503    0.5636   -1.6967 C   0  0  0  0  0
    3.8828    1.0887   -2.7823 C   0  0  0  0  0
    4.1216    0.2015   -3.9526 C   0  0  0  0  0
    3.0966   -0.0144   -4.8814 C   0  0  0  0  0
    3.3123   -0.8279   -5.9992 C   0  0  0  0  0
    4.5541   -1.4471   -6.2281 C   0  0  0  0  0
    5.5721   -1.2147   -5.2829 C   0  0  0  0  0
    5.3629   -0.4020   -4.1601 C   0  0  0  0  0
    4.7763   -2.3091   -7.4138 C   0  0  0  0  0
    4.2089   -1.9974   -8.6642 C   0  0  0  0  0
    4.4096   -2.8101   -9.7849 C   0  0  0  0  0
    5.1977   -3.9530   -9.6847 C   0  0  0  0  0
    5.7808   -4.2861   -8.4612 C   0  0  0  0  0
    5.5629   -3.4746   -7.3374 C   0  0  0  0  0
    6.6061   -5.4513   -8.3542 C   0  0  0  0  0
    7.2830   -6.3934   -8.2680 N   0  0  0  0  0
    4.2715    2.4720   -2.8149 C   0  0  0  0  0
    4.6377    3.3073   -1.8591 N   0  0  0  0  0
    4.9215    4.5007   -2.4689 C   0  0  0  0  0
    5.3374    5.7156   -1.9088 C   0  0  0  0  0
    5.5689    6.8032   -2.7630 C   0  0  0  0  0
    5.3892    6.6788   -4.1493 C   0  0  0  0  0
    4.9719    5.4662   -4.7199 C   0  0  0  0  0
    4.7488    4.4039   -3.8415 C   0  0  0  0  0
    4.3484    3.1071   -4.0380 N   0  0  0  0  0
    5.6683    7.9985   -5.2344 Cl  0  0  0  0  0
    6.0809    8.2862   -2.0322 Cl  0  0  0  0  0
    2.7324    1.3517   -0.4956 C   0  0  0  0  0
    3.1360    0.7221    0.8476 C   0  0  0  0  0
   -0.9806   -0.7076    3.7092 H   0  0  0  0  0
   -1.3242   -0.9593    1.9409 H   0  0  0  0  0
    0.0099    1.5513    3.1963 H   0  0  0  0  0
   -0.3391    1.3001    1.4293 H   0  0  0  0  0
    1.4630   -0.5266    3.2353 H   0  0  0  0  0
    0.7732   -0.5796    0.2582 H   0  0  0  0  0
    1.1715   -2.0327    1.1642 H   0  0  0  0  0
    3.0811   -2.5125   -0.0658 H   0  0  0  0  0
    4.4421   -1.4213   -0.0695 H   0  0  0  0  0
    3.4339   -1.5471   -2.2769 H   0  0  0  0  0
    1.8533   -1.0688   -1.6906 H   0  0  0  0  0
    2.1191    0.4423   -4.7372 H   0  0  0  0  0
    2.4819   -0.9860   -6.6852 H   0  0  0  0  0
    6.5571   -1.6598   -5.4125 H   0  0  0  0  0
    6.1728   -0.2515   -3.4486 H   0  0  0  0  0
    3.6048   -1.1000   -8.7873 H   0  0  0  0  0
    3.9545   -2.5446  -10.7365 H   0  0  0  0  0
    5.3553   -4.5762  -10.5630 H   0  0  0  0  0
    6.0085   -3.7670   -6.3873 H   0  0  0  0  0
    5.4728    5.7950   -0.8358 H   0  0  0  0  0
    4.8311    5.3606   -5.7904 H   0  0  0  0  0
    4.1427    2.6818   -4.9302 H   0  0  0  0  0
    3.0472    2.3947   -0.4811 H   0  0  0  0  0
    1.6379    1.3866   -0.5678 H   0  0  0  0  0
    4.2240    0.8163    0.9683 H   0  0  0  0  0
    2.7109    1.3097    1.6695 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 36  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 35  1  0  0  0
  8  9  2  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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 22 23  3  0  0  0
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 26 27  2  0  0  0
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 28 34  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 32 58  1  0  0  0
 35 36  1  0  0  0
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 35 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211820

>  <PubChem CID>
11497179

>  <Formula>
C30H26Cl2N4

>  <Molecular Weight>
513.466000

>  <IUPAC Name>
3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-(5,6-dichloro-1H-benzimidazol-2-yl)methyl]phenyl]benzonitrile

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1CN2CCC(=C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=CC(=C(C=C6N5)Cl)Cl)CC2

>  <Isomeric SMILES>
C1CC1CN2CCC(=C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=CC(=C(C=C6N5)Cl)Cl)CC2

>  <InChI Std. ID>
InChI=1S/C30H26Cl2N4/c31-25-15-27-28(16-26(25)32)35-30(34-27)29(23-10-12-36(13-11-23)18-19-4-5-19)22-8-6-21(7-9-22)24-3-1-2-20(14-24)17-33/h1-3,6-9,14-16,19H,4-5,10-13,18H2,(H,34,35)

>  <InChI Key>
MKNULTWZJGMRFO-UHFFFAOYSA-N

