
 CHEMBL1089734

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.8855    1.3558    2.3413 C   0  0  0  0  0
   -0.3250    0.0919    2.1895 C   0  0  0  0  0
    0.8476   -0.0722    1.4438 C   0  0  0  0  0
    1.4943    1.0223    0.8410 C   0  0  0  0  0
    0.9095    2.2905    1.0208 C   0  0  0  0  0
   -0.2693    2.4560    1.7555 C   0  0  0  0  0
    2.7252    0.8472    0.0332 C   0  0  0  0  0
    3.7032   -0.1103    0.3625 C   0  0  0  0  0
    4.8548   -0.2950   -0.4214 C   0  0  0  0  0
    5.0683    0.4977   -1.5522 C   0  0  0  0  0
    4.1061    1.4570   -1.8897 C   0  0  0  0  0
    2.9546    1.6236   -1.1138 C   0  0  0  0  0
    6.2520    0.3661   -2.4585 C   0  0  0  0  0
    6.1432    0.8142   -3.5956 O   0  0  0  0  0
    7.3790   -0.2433   -1.9335 N   0  0  0  0  0
    8.6250   -0.4100   -2.5821 C   0  0  0  0  0
    8.9318    0.1304   -3.8323 C   0  0  0  0  0
   10.2005   -0.0399   -4.3953 C   0  0  0  0  0
   11.1885   -0.7577   -3.7172 C   0  0  0  0  0
   10.8779   -1.3244   -2.4761 C   0  0  0  0  0
    9.6106   -1.1434   -1.9106 C   0  0  0  0  0
   12.5664   -0.9052   -4.3109 C   0  0  0  0  0
   12.7044   -2.1641   -5.1801 C   0  0  0  0  0
   14.0149   -2.2984   -5.8339 N   0  0  0  0  0
   15.1065   -2.5276   -4.8772 C   0  0  0  0  0
   16.4891   -2.7412   -5.5458 C   0  0  0  0  0
   16.9613   -1.5233   -6.3004 C   0  0  0  0  0
   17.5488   -0.4392   -5.6545 C   0  0  0  0  0
   17.9392    0.6992   -6.2753 N   0  0  0  0  0
   17.7483    0.7584   -7.6097 C   0  0  0  0  0
   17.1773   -0.2620   -8.3505 C   0  0  0  0  0
   16.7769   -1.4161   -7.6836 C   0  0  0  0  0
   17.4522   -3.0609   -4.5367 O   0  0  0  0  0
   -1.8011    1.4829    2.9123 H   0  0  0  0  0
   -0.8038   -0.7724    2.6429 H   0  0  0  0  0
    1.2392   -1.0798    1.3235 H   0  0  0  0  0
    1.3706    3.1770    0.5910 H   0  0  0  0  0
   -0.7029    3.4468    1.8675 H   0  0  0  0  0
    3.5784   -0.7358    1.2450 H   0  0  0  0  0
    5.5425   -1.0834   -0.1343 H   0  0  0  0  0
    4.2397    2.0797   -2.7735 H   0  0  0  0  0
    2.2251    2.3630   -1.4391 H   0  0  0  0  0
    7.3408   -0.5790   -0.9836 H   0  0  0  0  0
    8.2132    0.7176   -4.3946 H   0  0  0  0  0
   10.4094    0.4112   -5.3631 H   0  0  0  0  0
   11.6248   -1.8984   -1.9326 H   0  0  0  0  0
    9.4097   -1.5865   -0.9390 H   0  0  0  0  0
   13.2902   -0.9170   -3.4877 H   0  0  0  0  0
   12.8023   -0.0124   -4.9044 H   0  0  0  0  0
   11.9487   -2.1339   -5.9750 H   0  0  0  0  0
   12.4861   -3.0662   -4.5957 H   0  0  0  0  0
   14.2103   -1.4461   -6.3640 H   0  0  0  0  0
   14.8801   -3.4161   -4.2737 H   0  0  0  0  0
   15.1916   -1.6919   -4.1731 H   0  0  0  0  0
   16.4490   -3.6012   -6.2258 H   0  0  0  0  0
   17.7269   -0.4543   -4.5819 H   0  0  0  0  0
   18.0765    1.6787   -8.0840 H   0  0  0  0  0
   17.0443   -0.1603   -9.4215 H   0  0  0  0  0
   16.3148   -2.2262   -8.2427 H   0  0  0  0  0
   17.2151   -3.9373   -4.1878 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 33  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089734

>  <PubChem CID>
46881901

>  <Formula>
C28H27N3O2

>  <Molecular Weight>
437.543000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-phenylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)CCNCC(C4=CN=CC=C4)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)CCNC[C@@H](C4=CN=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C28H27N3O2/c32-27(25-7-4-17-29-19-25)20-30-18-16-21-8-14-26(15-9-21)31-28(33)24-12-10-23(11-13-24)22-5-2-1-3-6-22/h1-15,17,19,27,30,32H,16,18,20H2,(H,31,33)/t27-/m0/s1

>  <InChI Key>
AVKRZFFIGQFMTG-MHZLTWQESA-N

