909781
  -OEChem-02082014433D

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    0.5072   -0.0480   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.2757   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -0.8269    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9723   -1.6334    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.3304    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@@]1(C)N=C(NC1=O)C1=NC2=CC=CC=C2C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

> <INCHI_KEY>
CABMTIJINOIHOD-QGZVFWFLSA-N

> <FORMULA>
C17H17N3O3

> <MOLECULAR_WEIGHT>
311.3352

> <EXACT_MASS>
311.126991425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997367928913965

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66985139363087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.7264768108630446

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.70219683634998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6689466904942236

> <JCHEM_PKA_STRONGEST_BASIC>
1.7675915017222554

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
84.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$