A45
  Mrv0541 02231215492D          

 20 22  0  0  0  0            999 V2000
    3.5214    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01906

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)

> <INCHI_KEY>
KNLLRZNGRRRPEW-UHFFFAOYSA-N

> <FORMULA>
C11H8N6O3

> <MOLECULAR_WEIGHT>
272.2196

> <EXACT_MASS>
272.065788152

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994796723762327

> <JCHEM_AVERAGE_POLARIZABILITY>
25.658560917518464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}benzoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1637

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.575046176258429

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8959306716605933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4051340089553217

> <JCHEM_POLAR_SURFACE_AREA>
140.04000000000002

> <JCHEM_REFRACTIVITY>
81.80789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01906

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid

$$$$