118063735
  -OEChem-12152013173D

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    6.2160   -1.7186    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -0.5847    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C(=O)N(CC2=CC=CC=C2)CC2=CC=C(C=C2)C(O)=O)C2=C1C1=C(OC2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)

> <INCHI_KEY>
JYTIXGYXBIBOMN-UHFFFAOYSA-N

> <FORMULA>
C27H22ClN3O4

> <MOLECULAR_WEIGHT>
487.94

> <EXACT_MASS>
487.1298839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988393270788506

> <JCHEM_AVERAGE_POLARIZABILITY>
51.442404613998356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(N-benzyl-1-{8-chloro-1-methyl-1H,4H-chromeno[4,3-c]pyrazol-3-yl}formamido)methyl]benzoic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.956304965333334

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065214199469938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30307906740353197

> <JCHEM_POLAR_SURFACE_AREA>
84.66000000000001

> <JCHEM_REFRACTIVITY>
144.77889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 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

$$$$