44623946
  -OEChem-10051722423D

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M  END
> <DATABASE_ID>
DB12206

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

> <INCHI_KEY>
YVPGZQLRPAGKLA-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O3

> <MOLECULAR_WEIGHT>
414.4565

> <EXACT_MASS>
414.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8940483172182745

> <JCHEM_AVERAGE_POLARIZABILITY>
44.251901818647106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.771269834232866

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05936440751758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.669257502665565

> <JCHEM_PKA_STRONGEST_BASIC>
6.0703870705301295

> <JCHEM_POLAR_SURFACE_AREA>
103.14000000000001

> <JCHEM_REFRACTIVITY>
138.8322

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$