137553862
  -OEChem-07311913263D

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   -5.2901   -1.2840   -1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    2.6824   -0.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -1.0787   -2.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    3.1014   -0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4626    2.0107   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.8173    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.6598   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.3771    1.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6332    3.4171   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.9314    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.4055   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    0.6009   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -0.0711    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -0.5574   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.2390    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -0.7320   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.4042    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -1.7345    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -1.5427   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -2.2241    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -2.3760    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -1.0545   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    4.0249   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.3794   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.8584    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0283    4.2883   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    3.6535   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3553    0.1769    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    0.0873   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.1231    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    2.1052    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -1.6606   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -2.8714    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -3.1427    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8085   -0.8863   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4/c1-12(7-8-13-5-3-2-4-6-13)21-11-17(23)14-9-15(19(20)25)18(24)16(22)10-14/h2-6,9-10,12,17,21-24H,7-8,11H2,1H3,(H2,20,25)

> <INCHI_KEY>
VGVHJWOUAFEHHA-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O4

> <MOLECULAR_WEIGHT>
344.411

> <EXACT_MASS>
344.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73770871049098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide

> <JCHEM_LOGP>
1.620695574376713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.758071609028233

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.127484059898308

> <JCHEM_PKA_STRONGEST_BASIC>
9.769406677201586

> <JCHEM_POLAR_SURFACE_AREA>
115.81

> <JCHEM_REFRACTIVITY>
96.6961

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$