
 CHEMBL475808

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.4895    5.4036   -1.8899 C   0  0  0  0  0
    2.7910    4.4564   -1.0908 O   0  0  0  0  0
    3.1254    3.1437   -1.2822 C   0  0  0  0  0
    2.1795    2.2214   -0.8325 C   0  0  0  0  0
    2.4029    0.8516   -0.9720 C   0  0  0  0  0
    3.5842    0.3943   -1.5530 C   0  0  0  0  0
    4.5503    1.3060   -1.9954 C   0  0  0  0  0
    4.3139    2.6836   -1.8515 C   0  0  0  0  0
    5.8451    0.8164   -2.5955 C   0  0  0  0  0
    6.9273    0.5954   -1.5301 C   0  0  0  0  0
    8.1816    0.2287   -2.1853 N   0  0  0  0  0
    9.2291   -0.1096   -1.2202 C   0  0  0  0  0
   10.5373   -0.3532   -1.9466 C   0  0  0  0  0
   11.3372    0.7732   -2.2421 C   0  0  0  0  0
   12.5307    0.6504   -2.9511 C   0  0  0  0  0
   12.9442   -0.6006   -3.3874 C   0  0  0  0  0
   12.1672   -1.7238   -3.1030 C   0  0  0  0  0
   10.9583   -1.6328   -2.3781 C   0  0  0  0  0
   10.2171   -2.8833   -2.1163 C   0  0  0  0  0
   10.8339   -3.9384   -1.4227 C   0  0  0  0  0
   10.1929   -5.1682   -1.2531 C   0  0  0  0  0
    8.9100   -5.3774   -1.7739 C   0  0  0  0  0
    8.2722   -4.3221   -2.4366 C   0  0  0  0  0
    8.9203   -3.0940   -2.6089 C   0  0  0  0  0
    8.2554   -6.7404   -1.6822 C   0  0  0  0  0
    8.1893   -7.4382   -2.9809 N   0  0  0  0  0
    9.5250   -7.7443   -3.5389 C   0  0  0  0  0
   10.2847   -8.8691   -2.8011 C   0  0  0  0  0
    9.5133  -10.1220   -2.7245 N   0  0  0  0  0
    8.1839   -9.8491   -2.1504 C   0  0  0  0  0
    7.4282   -8.6999   -2.8605 C   0  0  0  0  0
    3.0183    6.3800   -1.7386 H   0  0  0  0  0
    3.4130    5.1574   -2.9550 H   0  0  0  0  0
    4.5357    5.4891   -1.5784 H   0  0  0  0  0
    1.2579    2.5741   -0.3771 H   0  0  0  0  0
    1.6545    0.1427   -0.6287 H   0  0  0  0  0
    3.7486   -0.6764   -1.6567 H   0  0  0  0  0
    5.0799    3.3780   -2.1811 H   0  0  0  0  0
    6.1878    1.5435   -3.3440 H   0  0  0  0  0
    5.6623   -0.1155   -3.1469 H   0  0  0  0  0
    6.6079   -0.2005   -0.8464 H   0  0  0  0  0
    7.0668    1.5078   -0.9373 H   0  0  0  0  0
    8.5056    0.9986   -2.7692 H   0  0  0  0  0
    8.9491   -0.9838   -0.6226 H   0  0  0  0  0
    9.3713    0.7121   -0.5057 H   0  0  0  0  0
   11.0212    1.7638   -1.9195 H   0  0  0  0  0
   13.1280    1.5308   -3.1697 H   0  0  0  0  0
   13.8657   -0.7069   -3.9525 H   0  0  0  0  0
   12.5053   -2.6932   -3.4676 H   0  0  0  0  0
   11.8406   -3.8136   -1.0301 H   0  0  0  0  0
   10.7172   -5.9715   -0.7411 H   0  0  0  0  0
    7.2780   -4.4632   -2.8539 H   0  0  0  0  0
    8.4120   -2.3062   -3.1627 H   0  0  0  0  0
    7.2361   -6.5768   -1.3068 H   0  0  0  0  0
    8.7600   -7.3414   -0.9164 H   0  0  0  0  0
   10.1531   -6.8490   -3.5958 H   0  0  0  0  0
    9.3853   -8.0509   -4.5846 H   0  0  0  0  0
   11.2240   -9.0721   -3.3282 H   0  0  0  0  0
   10.5618   -8.5492   -1.7898 H   0  0  0  0  0
    9.3765  -10.4581   -3.6787 H   0  0  0  0  0
    7.5850  -10.7645   -2.2179 H   0  0  0  0  0
    8.2921   -9.6290   -1.0818 H   0  0  0  0  0
    7.1700   -9.0315   -3.8751 H   0  0  0  0  0
    6.4693   -8.5224   -2.3587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 16 17  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475808

>  <PubChem CID>
44571940

>  <Formula>
C27H33N3O

>  <Molecular Weight>
415.581000

>  <IUPAC Name>
2-(3-methoxyphenyl)-N-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]ethanamine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)CCNCC2=CC=CC=C2C3=CC=C(C=C3)CN4CCNCC4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CCNCC2=CC=CC=C2C3=CC=C(C=C3)CN4CCNCC4

>  <InChI Std. ID>
InChI=1S/C27H33N3O/c1-31-26-7-4-5-22(19-26)13-14-29-20-25-6-2-3-8-27(25)24-11-9-23(10-12-24)21-30-17-15-28-16-18-30/h2-12,19,28-29H,13-18,20-21H2,1H3

>  <InChI Key>
CJILLDRFVHJQRA-UHFFFAOYSA-N

