
 CHEMBL103465

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.5177    5.6297    1.7069 C   0  0  0  0  0
    2.8770    6.1782    0.4650 C   0  0  0  0  0
    1.9278    5.4604   -0.2783 C   0  0  0  0  0
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    2.7206    8.0179   -0.9517 C   0  0  0  0  0
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    1.4705    4.0406    0.1034 C   0  0  0  0  0
   -0.0899    3.9572    0.1441 C   0  0  0  0  0
   -0.6574    4.9093    1.0483 O   0  0  0  0  0
    2.1776    2.9732   -0.6676 N   0  0  0  0  0
    2.0902    3.1166   -2.1356 C   0  0  0  0  0
    2.7863    1.9748   -2.8994 C   0  0  0  0  0
    2.2285    0.6915   -2.4820 N   0  0  0  0  0
    2.4318    0.4636   -1.0493 C   0  0  0  0  0
    1.7715    1.6036   -0.2397 C   0  0  0  0  0
    1.1703    0.0470   -3.1224 C   0  0  0  0  0
    0.4459   -0.7608   -2.5372 O   0  0  0  0  0
    0.8970    0.4450   -4.5665 C   0  0  0  0  0
    0.3037   -0.6969   -5.4182 C   0  0  0  0  0
   -0.2248   -0.2341   -6.7832 C   0  0  0  0  0
   -1.1862   -1.0215   -7.4417 C   0  0  0  0  0
   -1.6631   -0.6678   -8.7063 C   0  0  0  0  0
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   -0.2352    1.2710   -8.7024 C   0  0  0  0  0
    0.2451    0.9168   -7.4384 C   0  0  0  0  0
    1.3207   -1.8271   -5.5876 C   0  0  0  0  0
    2.5776   -1.6037   -6.1753 C   0  0  0  0  0
    3.5002   -2.6422   -6.3040 C   0  0  0  0  0
    3.1744   -3.9214   -5.8622 C   0  0  0  0  0
    1.9273   -4.1626   -5.2899 C   0  0  0  0  0
    1.0065   -3.1224   -5.1501 C   0  0  0  0  0
    4.0575    4.7045    1.4870 H   0  0  0  0  0
    2.7615    5.4472    2.4767 H   0  0  0  0  0
    4.2364    6.3465    2.1196 H   0  0  0  0  0
    0.6384    5.6262   -2.0266 H   0  0  0  0  0
    1.3699    7.9031   -2.6153 H   0  0  0  0  0
    3.0718    9.0214   -1.1718 H   0  0  0  0  0
    1.7699    3.8911    1.1478 H   0  0  0  0  0
   -0.4163    2.9834    0.5169 H   0  0  0  0  0
   -0.5454    4.0979   -0.8406 H   0  0  0  0  0
   -0.4002    5.7991    0.7478 H   0  0  0  0  0
    2.5910    4.0345   -2.4568 H   0  0  0  0  0
    1.0409    3.1636   -2.4506 H   0  0  0  0  0
    2.6862    2.1522   -3.9699 H   0  0  0  0  0
    3.8600    1.9607   -2.6771 H   0  0  0  0  0
    2.0195   -0.5050   -0.7449 H   0  0  0  0  0
    3.5118    0.4378   -0.8650 H   0  0  0  0  0
    0.6905    1.4750   -0.3527 H   0  0  0  0  0
    2.0211    1.4659    0.8187 H   0  0  0  0  0
    1.8174    0.7896   -5.0381 H   0  0  0  0  0
    0.1979    1.2906   -4.5271 H   0  0  0  0  0
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   -2.3985   -1.2953   -9.2033 H   0  0  0  0  0
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    0.1443    2.1615   -9.1969 H   0  0  0  0  0
    1.0029    1.5521   -6.9901 H   0  0  0  0  0
    2.8506   -0.6180   -6.5429 H   0  0  0  0  0
    4.4715   -2.4514   -6.7524 H   0  0  0  0  0
    3.8917   -4.7308   -5.9653 H   0  0  0  0  0
    1.6712   -5.1612   -4.9466 H   0  0  0  0  0
    0.0433   -3.3282   -4.6879 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  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 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 21 22  2  0  0  0
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 23 24  2  0  0  0
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 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103465

>  <PubChem CID>
10002744

>  <Formula>
C27H31N3O2

>  <Molecular Weight>
429.564000

>  <IUPAC Name>
1-[4-[2-hydroxy-1-(2-methylpyridin-3-yl)ethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3

>  <InChI Key>
KBEAGBIQEIUGAW-UHFFFAOYSA-N

