
 CHEMBL193656

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.2422    0.3969    1.5549 C   0  0  0  0  0
    1.8009    0.6222    0.2215 N   0  0  0  0  0
    1.0349    0.0422   -0.8803 C   0  0  0  0  0
    2.5297    1.7989   -0.0025 C   0  0  0  0  0
    2.7153    2.3384   -1.2859 C   0  0  0  0  0
    3.4609    3.5053   -1.5112 C   0  0  0  0  0
    4.0641    4.1800   -0.4504 C   0  0  0  0  0
    3.9171    3.6546    0.8328 C   0  0  0  0  0
    3.1678    2.4874    1.0457 C   0  0  0  0  0
    4.8998    5.4132   -0.6941 C   0  0  0  0  0
    6.3640    5.0487   -0.9722 C   0  0  0  0  0
    7.1725    6.2507   -1.2213 N   0  0  0  0  0
    8.5839    5.8766   -1.4608 C   0  0  0  0  0
    9.5680    7.0883   -1.6637 C   0  0  0  0  0
    9.4582    8.0127   -0.4407 C   0  0  0  0  0
   10.0448    7.6651    0.7882 C   0  0  0  0  0
    9.9423    8.5127    1.8918 C   0  0  0  0  0
    9.2402    9.7114    1.7864 C   0  0  0  0  0
    8.6416   10.0642    0.5780 C   0  0  0  0  0
    8.7505    9.2217   -0.5307 C   0  0  0  0  0
   10.9826    6.6596   -1.8759 N   0  0  0  0  0
   11.1772    5.7051   -2.9879 C   0  0  0  0  0
   10.9886    6.2803   -4.4111 C   0  0  0  0  0
   11.8270    7.4800   -4.6331 N   0  0  0  0  0
   11.7474    8.4712   -3.5338 C   0  0  0  0  0
   11.8916    7.8027   -2.1456 C   0  0  0  0  0
   11.9781    7.9640   -5.9442 C   0  0  0  0  0
   11.5013    7.2690   -7.0717 C   0  0  0  0  0
   11.6985    7.7315   -8.3819 C   0  0  0  0  0
   12.3886    8.9134   -8.6094 C   0  0  0  0  0
   12.8856    9.6226   -7.5261 C   0  0  0  0  0
   12.6888    9.1473   -6.2213 C   0  0  0  0  0
    2.0303    0.2820    2.3063 H   0  0  0  0  0
    0.6616   -0.5320    1.5891 H   0  0  0  0  0
    0.5730    1.2149    1.8440 H   0  0  0  0  0
    0.5570   -0.8962   -0.5770 H   0  0  0  0  0
    1.6841   -0.2130   -1.7252 H   0  0  0  0  0
    0.2452    0.7246   -1.2136 H   0  0  0  0  0
    2.2798    1.8646   -2.1605 H   0  0  0  0  0
    3.5672    3.8755   -2.5288 H   0  0  0  0  0
    4.3905    4.1391    1.6839 H   0  0  0  0  0
    3.1131    2.1229    2.0667 H   0  0  0  0  0
    4.8300    6.0770    0.1772 H   0  0  0  0  0
    4.4797    5.9755   -1.5381 H   0  0  0  0  0
    6.4140    4.3864   -1.8454 H   0  0  0  0  0
    6.7700    4.4964   -0.1151 H   0  0  0  0  0
    7.1349    6.8528   -0.3952 H   0  0  0  0  0
    8.5923    5.2570   -2.3635 H   0  0  0  0  0
    8.9447    5.2597   -0.6270 H   0  0  0  0  0
    9.2219    7.6401   -2.5476 H   0  0  0  0  0
   10.6042    6.7360    0.8797 H   0  0  0  0  0
   10.4153    8.2385    2.8312 H   0  0  0  0  0
    9.1613   10.3714    2.6462 H   0  0  0  0  0
    8.0899   10.9972    0.4988 H   0  0  0  0  0
    8.2718    9.5105   -1.4642 H   0  0  0  0  0
   10.5578    4.8120   -2.8627 H   0  0  0  0  0
   12.2062    5.3250   -2.9142 H   0  0  0  0  0
   11.2755    5.4757   -5.0975 H   0  0  0  0  0
    9.9334    6.5243   -4.5840 H   0  0  0  0  0
   12.5566    9.2038   -3.5883 H   0  0  0  0  0
   10.7979    9.0157   -3.5983 H   0  0  0  0  0
   12.9207    7.4263   -2.0559 H   0  0  0  0  0
   11.8141    8.5709   -1.3683 H   0  0  0  0  0
   10.9550    6.3374   -6.9726 H   0  0  0  0  0
   11.3143    7.1568   -9.2198 H   0  0  0  0  0
   12.5476    9.2723   -9.6222 H   0  0  0  0  0
   13.4420   10.5422   -7.6866 H   0  0  0  0  0
   13.1427    9.7311   -5.4280 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
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 11 46  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 48  1  0  0  0
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 14 21  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
 19 54  1  0  0  0
 20 55  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL193656

>  <PubChem CID>
44401188

>  <Formula>
C28H36N4

>  <Molecular Weight>
428.624000

>  <IUPAC Name>
N,N-dimethyl-4-[2-[[2-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]amino]ethyl]aniline

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)CCNCC(C2=CC=CC=C2)N3CCN(CC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)CCNCC(C2=CC=CC=C2)N3CCN(CC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H36N4/c1-30(2)26-15-13-24(14-16-26)17-18-29-23-28(25-9-5-3-6-10-25)32-21-19-31(20-22-32)27-11-7-4-8-12-27/h3-16,28-29H,17-23H2,1-2H3

>  <InChI Key>
BAQQNRHJCRAASN-UHFFFAOYSA-N

