5489013
  -OEChem-10061700213D

 46 47  0     1  0  0  0  0  0999 V2000
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    2.4198    2.2711    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -0.5773   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    1.0536    0.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.8592   -0.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0804    1.4065    0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3212    1.5015    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    1.7064   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.0317   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.6749    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -0.3153   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -1.0315    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.1102    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.0902    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -1.6407   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -2.3568    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -2.6614   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    0.2476   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.9678    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -0.7053   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -1.9209    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -1.7896    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.5553   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    2.9124    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.0647   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1291    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    2.5610    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.3915   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.3142   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.6681   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    2.0725   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.7762    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -0.3789    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    0.4712   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.8281    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.4451    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -1.8779   -2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -3.1520    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -3.6933   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.1040   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -1.0830    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -2.7630    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -2.5346    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    0.4987   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    0.5300   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    1.4940   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
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 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13398

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GDYUVHBMFVMBAF-LIRRHRJNSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(=CC=C1)C(=O)CCN[C@@H](C)[C@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1

> <INCHI_KEY>
GDYUVHBMFVMBAF-LIRRHRJNSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.397

> <EXACT_MASS>
313.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.912207170026406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-(3-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.6293985563333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.608844885401318

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.880431377864554

> <JCHEM_PKA_STRONGEST_BASIC>
9.06361802109906

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
90.75160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-(3-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$