4075
  -OEChem-10051719103D

 18 18  0     0  0  0  0  0  0999 V2000
    1.3114   -2.0941   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    1.9352   -0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.1158    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    1.4185    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.1530    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.5319    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.0297    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.2214   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.8423   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.7190   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.6926    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    2.1035    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -1.2424   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -2.7873   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    1.0585    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    2.4153    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -3.0008   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.2909   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC(C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9309883316743242

> <JCHEM_AVERAGE_POLARIZABILITY>
14.263819873112737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.28978240563320434

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.475226170274771

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024188346479524

> <JCHEM_PKA_STRONGEST_BASIC>
5.871587939823654

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$