656948
  -OEChem-10051720233D

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    2.5995    0.8870    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)OP(O)(O)=O)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)

> <INCHI_KEY>
DNKVHXNVVYQUDC-UHFFFAOYSA-N

> <FORMULA>
C14H13N6O6P

> <MOLECULAR_WEIGHT>
392.2634

> <EXACT_MASS>
392.06341869

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9226304591344379

> <JCHEM_AVERAGE_POLARIZABILITY>
35.775078648740234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyloxy)phosphonic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.1080179817439202

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.230664721872853

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9676086396353903

> <JCHEM_PKA_STRONGEST_BASIC>
1.7619646091888188

> <JCHEM_POLAR_SURFACE_AREA>
189.11999999999998

> <JCHEM_REFRACTIVITY>
94.51649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$