1628
  -OEChem-10051719413D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.1309   -3.6560    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -2.7492   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.3015    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    2.0115    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.2623    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.0283    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    0.9362   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.3341   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.1461   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.3954   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.0129    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.4903   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    2.0922    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -0.4111   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    1.9971    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.7478   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -2.6248   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    1.1391    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.8594    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.0091    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.4621   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    3.0799    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -1.3767   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.8998   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    2.8989    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    0.6744   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -4.4794    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    1.8647    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)NC1=CC2=C(C=CC=C2)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
DQBLKSRRWDWNKQ-UHFFFAOYSA-N

> <FORMULA>
C13H9NO5

> <MOLECULAR_WEIGHT>
259.2143

> <EXACT_MASS>
259.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996736635708054

> <JCHEM_AVERAGE_POLARIZABILITY>
24.60504986735332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxyformamido)naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.467609993

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5221010629355907

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.482177292451832

> <JCHEM_PKA_STRONGEST_BASIC>
-6.884047959011101

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
66.4223

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$