12814789
  -OEChem-07311913163D

 49 50  0     1  0  0  0  0  0999 V2000
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   -2.8106    3.0236    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    2.9156    1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    1.3432   -1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -2.2904   -0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.5949   -2.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -2.5459   -0.4818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3926   -1.9959   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -2.7574    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.5043   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -2.4901    0.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0647   -4.0485   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    0.4094   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.0133    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.5743   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.1330    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.7571    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    0.8873   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.7874   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.2287    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    1.6889    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.6031    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    1.7332   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    2.0911    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    1.2473   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -2.0535    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -2.5617   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -2.1740   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -2.7523   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -3.8398    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.2988    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.2436   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.3090   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -3.0498    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -4.4242    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -4.2736   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -4.6268   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -1.2767   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.4729    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.3962    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    0.6127   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -3.9076    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.9256    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.8765    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    2.1094   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    3.2031   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    3.0567    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    1.9277   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 42  1  0  0  0  0
  2 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02671

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4/c1-12(2-3-13-4-7-15(22)8-5-13)21-11-18(24)14-6-9-17(23)16(10-14)19(20)25/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)

> <INCHI_KEY>
OWDODYNOSWQAGH-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O4

> <MOLECULAR_WEIGHT>
344.411

> <EXACT_MASS>
344.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85844729750664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzamide

> <JCHEM_LOGP>
1.561214532875265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.428743634277447

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.047220099177231

> <JCHEM_PKA_STRONGEST_BASIC>
9.689957475559334

> <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

$$$$