4369534
  -OEChem-10051721053D

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M  END
> <DATABASE_ID>
DB07570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)C(=C2C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

> <INCHI_KEY>
ZKEZEXYKYHYIMQ-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O4

> <MOLECULAR_WEIGHT>
446.5381

> <EXACT_MASS>
446.220557458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995814358978241

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78235760005558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.535374885666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.621943794682825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9902113445656506

> <JCHEM_POLAR_SURFACE_AREA>
71.77

> <JCHEM_REFRACTIVITY>
127.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$