
 CHEMBL49623

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.8193    0.1522    1.2430 C   0  0  0  0  0
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    1.6050   -4.5392   -1.4198 C   0  0  0  0  0
    0.3688   -4.0681   -1.8423 C   0  0  0  0  0
    0.0876   -2.7009   -1.7563 C   0  0  0  0  0
    1.9295   -5.8606   -1.4957 O   0  0  0  0  0
   -0.6692   -0.0419   -1.2636 O   0  0  0  0  0
    1.2299    2.0645   -0.3250 N   0  0  0  0  0
    1.6547    2.4678   -1.6834 C   0  0  0  0  0
    1.6921    3.9790   -1.9063 C   0  0  0  0  0
    2.5838    4.6905   -0.8884 C   0  0  0  0  0
    2.0559    4.3204    0.5010 C   0  0  0  0  0
    1.9789    2.8051    0.7178 C   0  0  0  0  0
    4.0869    4.3524   -1.0296 C   0  0  0  0  0
    4.6817    4.6993   -2.3743 C   0  0  0  0  0
    5.1728    3.6894   -3.2152 C   0  0  0  0  0
    5.7195    4.0054   -4.4595 C   0  0  0  0  0
    5.7847    5.3334   -4.8763 C   0  0  0  0  0
    5.3064    6.3457   -4.0463 C   0  0  0  0  0
    4.7606    6.0316   -2.8010 C   0  0  0  0  0
    1.4234    0.5322    2.0730 H   0  0  0  0  0
    0.7984   -0.9359    1.3575 H   0  0  0  0  0
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    2.4801    0.3693   -0.1149 H   0  0  0  0  0
    1.1191    0.0264   -2.2370 H   0  0  0  0  0
    3.0649   -1.6481   -0.4727 H   0  0  0  0  0
    3.5260   -4.0457   -0.5985 H   0  0  0  0  0
   -0.3827   -4.7373   -2.2484 H   0  0  0  0  0
   -0.8782   -2.3397   -2.1074 H   0  0  0  0  0
    1.1764   -6.3389   -1.8791 H   0  0  0  0  0
   -0.7565    0.9048   -1.0385 H   0  0  0  0  0
    0.9379    2.0828   -2.4165 H   0  0  0  0  0
    2.6335    2.0363   -1.9241 H   0  0  0  0  0
    2.0175    4.1920   -2.9307 H   0  0  0  0  0
    0.6709    4.3761   -1.8269 H   0  0  0  0  0
    2.4591    5.7728   -1.0215 H   0  0  0  0  0
    2.6872    4.7695    1.2773 H   0  0  0  0  0
    1.0532    4.7491    0.6303 H   0  0  0  0  0
    2.9971    2.4080    0.8120 H   0  0  0  0  0
    1.4904    2.6608    1.6877 H   0  0  0  0  0
    4.2690    3.2917   -0.8228 H   0  0  0  0  0
    4.6539    4.8966   -0.2627 H   0  0  0  0  0
    5.1330    2.6468   -2.9078 H   0  0  0  0  0
    6.0962    3.2152   -5.1044 H   0  0  0  0  0
    6.2098    5.5791   -5.8452 H   0  0  0  0  0
    5.3599    7.3819   -4.3694 H   0  0  0  0  0
    4.3967    6.8350   -2.1644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
 14 38  1  0  0  0
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 15 18  1  0  0  0
 15 40  1  0  0  0
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 18 19  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
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL49623

>  <PubChem CID>
6604117

>  <Formula>
C21H27NO2

>  <Molecular Weight>
325.452000

>  <IUPAC Name>
4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1

>  <InChI Key>
UYNVMODNBIQBMV-KKSFZXQISA-N

