53497429
  -OEChem-01172013453D

 65 69  0     0  0  0  0  0  0999 V2000
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M  END
> <DATABASE_ID>
DB05678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(C(=O)NC2=CC3=C(CN(CC3)C(=O)OC3=CC=CC=C3)C=C2)=C1C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)

> <INCHI_KEY>
AZUIUVJESCFSLJ-UHFFFAOYSA-N

> <FORMULA>
C31H25F3N2O4

> <MOLECULAR_WEIGHT>
546.546

> <EXACT_MASS>
546.176641782

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.683442215516473e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
55.02023124053801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenyl 6-[6-methoxy-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
6.917962395333333

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.113631879078584

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8283374178435694

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
146.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$