
 CHEMBL187621

 77 80  0  0  0  0  0  0  0  0999 V2000
    2.0212    1.6537   -4.7321 C   0  0  0  0  0
    3.0431    2.5284   -4.1452 N   0  0  0  0  0
    2.7887    3.9146   -4.5402 C   0  0  0  0  0
    3.0497    2.3624   -2.6773 C   0  0  0  0  0
    4.2379    3.0669   -1.9819 C   0  0  0  0  0
    4.3791    2.7273   -0.5537 N   0  0  0  0  0
    3.7865    3.6480    0.4204 C   0  0  0  0  0
    2.2870    3.5493    0.4699 C   0  0  0  0  0
    1.6677    2.4810    1.1055 C   0  0  0  0  0
    0.3318    2.2723    1.1083 N   0  0  0  0  0
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    0.0821    4.2767   -0.1892 C   0  0  0  0  0
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    4.7881    1.1715    1.0982 O   0  0  0  0  0
    5.3697    0.5526   -1.0937 C   0  0  0  0  0
    5.0349   -0.7432   -1.0115 C   0  0  0  0  0
    5.4362   -1.7465   -2.0063 C   0  0  0  0  0
    4.5258   -2.7533   -2.3539 C   0  0  0  0  0
    4.8663   -3.7266   -3.2967 C   0  0  0  0  0
    6.1252   -3.7097   -3.8928 C   0  0  0  0  0
    7.0459   -2.7250   -3.5416 C   0  0  0  0  0
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    2.2254    0.6044   -4.4907 H   0  0  0  0  0
    2.0311    1.7290   -5.8251 H   0  0  0  0  0
    1.0137    1.9006   -4.3774 H   0  0  0  0  0
    2.7488    4.0019   -5.6321 H   0  0  0  0  0
    3.6011    4.5721   -4.2153 H   0  0  0  0  0
    1.8462    4.2960   -4.1310 H   0  0  0  0  0
    3.1048    1.2916   -2.4502 H   0  0  0  0  0
    2.1010    2.7086   -2.2548 H   0  0  0  0  0
    4.1449    4.1554   -2.0612 H   0  0  0  0  0
    5.1710    2.8051   -2.4918 H   0  0  0  0  0
    4.1007    4.6663    0.1614 H   0  0  0  0  0
    4.1911    3.4589    1.4221 H   0  0  0  0  0
    2.2460    1.7231    1.6295 H   0  0  0  0  0
   -0.5598    4.9861   -0.7017 H   0  0  0  0  0
    1.8850    5.3404   -0.6759 H   0  0  0  0  0
   -1.9725    2.0814    2.4122 H   0  0  0  0  0
   -4.3187    1.3698    2.3021 H   0  0  0  0  0
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   -2.1713    3.3562   -1.7012 H   0  0  0  0  0
   -6.6023    2.1217   -0.4902 H   0  0  0  0  0
   -6.4692    1.4617    1.1395 H   0  0  0  0  0
   -5.3599   -0.4758    0.1330 H   0  0  0  0  0
   -8.0214    0.1016   -1.0098 H   0  0  0  0  0
   -7.7342   -0.5081    0.6279 H   0  0  0  0  0
   -6.5838   -2.5376   -0.3482 H   0  0  0  0  0
   -6.8956   -1.9374   -1.9647 H   0  0  0  0  0
   -9.1891   -1.9422   -2.9069 H   0  0  0  0  0
  -11.4180   -3.0054   -2.8554 H   0  0  0  0  0
  -12.1581   -4.2580   -0.8462 H   0  0  0  0  0
  -10.6582   -4.4439    1.1205 H   0  0  0  0  0
   -8.4261   -3.3886    1.0860 H   0  0  0  0  0
    5.9890    0.9431   -1.8883 H   0  0  0  0  0
    4.3845   -1.0918   -0.2108 H   0  0  0  0  0
    3.5361   -2.7813   -1.9028 H   0  0  0  0  0
    4.1475   -4.4965   -3.5647 H   0  0  0  0  0
    6.3902   -4.4662   -4.6267 H   0  0  0  0  0
    8.0322   -2.7154   -3.9984 H   0  0  0  0  0
    7.4473   -1.0035   -2.3292 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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  5 49  1  0  0  0
  6 30  1  0  0  0
  6  7  1  0  0  0
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  7 50  1  0  0  0
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  8 13  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL187621

>  <PubChem CID>
11352884

>  <Formula>
C34H38N4O

>  <Molecular Weight>
518.705000

>  <IUPAC Name>
(E)-N-[2-(dimethylamino)ethyl]-3-phenyl-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]pyridin-3-yl]methyl]prop-2-enamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCN(CC1=CN=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)CCN(CC1=CN=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=C3)C(=O)/C=C/C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C34H38N4O/c1-37(2)23-24-38(34(39)20-16-28-9-5-3-6-10-28)27-31-15-19-33(36-26-31)32-17-13-30(14-18-32)25-35-22-21-29-11-7-4-8-12-29/h3-20,26,35H,21-25,27H2,1-2H3/b20-16+

>  <InChI Key>
CAHJBZZIWHFJHP-CAPFRKAQSA-N

