444412
  -OEChem-10051723003D

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M  END
> <DATABASE_ID>
DB11256

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

> <INCHI_KEY>
ZNOVTXRBGFNYRX-STQMWFEESA-N

> <FORMULA>
C20H25N7O6

> <MOLECULAR_WEIGHT>
459.4558

> <EXACT_MASS>
459.186631567

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.978934761390005

> <JCHEM_AVERAGE_POLARIZABILITY>
46.558818427570316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-2.976593255897218

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9330027685146676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.230554884149143

> <JCHEM_PKA_STRONGEST_BASIC>
5.32366211613935

> <JCHEM_POLAR_SURFACE_AREA>
198.48000000000002

> <JCHEM_REFRACTIVITY>
126.68129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$