56052
  -OEChem-10051722143D

 45 46  0     1  0  0  0  0  0999 V2000
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    5.0217    3.3884    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    1.9325    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -1.6493   -0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.8365    0.8506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5012   -2.5142    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.7958   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.9549    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.7563   -0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5587   -2.6732    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.4101   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.0349   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.6753   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.2447    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    1.3444   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.7705    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.9568   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    1.0369    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.0090   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -0.1061    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    2.1376    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    1.2837    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -0.8648    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -2.6073    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -3.5379    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -2.5564   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -1.7508   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -2.4040   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4617   -0.1892   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -3.5756    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -3.0020    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -2.1072    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.5533   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -1.0956    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    1.9174   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -1.8514    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -2.3944   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    2.8062   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    1.1715    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    3.0917   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -0.6821    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    4.0279    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    1.2772    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
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 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11541

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3

> <INCHI_KEY>
YJQZYXCXBBCEAQ-UHFFFAOYSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.386

> <EXACT_MASS>
301.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.57945986714978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2040715040809156

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.500351874503771

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.194440468811358

> <JCHEM_PKA_STRONGEST_BASIC>
9.888725546966933

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
87.61770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ractopamine

> <JCHEM_VEBER_RULE>
0

$$$$