219023
  -OEChem-12152013133D

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    4.9686    1.3493    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    2.4469    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.6014    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.6306    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -0.3411    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -2.0765    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4079   -1.3550    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.4571   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    1.6702    2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.8833    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1299    0.1586   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1499    2.8071    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@]1(O)CC(=O)OCC2=C1C=C1N(CC3=CC4=CC(F)=C(F)C=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1

> <INCHI_KEY>
LFQCJSBXBZRMTN-OAQYLSRUSA-N

> <FORMULA>
C21H16F2N2O4

> <MOLECULAR_WEIGHT>
398.366

> <EXACT_MASS>
398.107813329

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.564518449632293e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89609658620057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.4382814116666671

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808765496178983

> <JCHEM_PKA_STRONGEST_BASIC>
1.827364509246216

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
99.47449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 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

$$$$