25125529
  -OEChem-12152013033D

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    0.6244    0.6813   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9000    1.3617    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8902   -0.4067    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0422    2.3281    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.2334   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -0.3323    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN(CCC(O)=O)C(C)=C1CC1=CC(C)=C(O)C2=C1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
OFUOCIUIWKDKPA-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.412

> <EXACT_MASS>
328.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984950935871277

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89508096026182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(7-hydroxy-6-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2750625624039147

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.775335880792127

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.379018523458687

> <JCHEM_PKA_STRONGEST_BASIC>
3.491286663998398

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
105.12709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$