447478
  -OEChem-10051720103D

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M  END
> <DATABASE_ID>
DB03173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)

> <INCHI_KEY>
CFSQPEBVGUSQII-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O2

> <MOLECULAR_WEIGHT>
335.3996

> <EXACT_MASS>
335.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9977320086314421

> <JCHEM_AVERAGE_POLARIZABILITY>
37.910607063066415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
3.006427512747631

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.996019994926112

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.65527201183687

> <JCHEM_PKA_STRONGEST_BASIC>
11.225752699158026

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
120.03829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$