446324
  -OEChem-10051720373D

 30 30  0     0  0  0  0  0  0999 V2000
    2.0403   -4.0003    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    2.0632    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    4.6610    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -1.1544    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -2.2323   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.7106   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.4655   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    0.3179   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.2943   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -0.4616   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -1.8531   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.6858    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.4651    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.4741   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.0089   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.6664   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    3.9599   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    1.1521   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.0481   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -2.2380    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -3.5450    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    2.2428   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    1.4735   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    4.2258   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    4.2362    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    1.7546    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    0.7620   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.7773   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.5397    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    4.4851    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(C=C1NC(=O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)

> <INCHI_KEY>
CRHJDPGLFDNPOA-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O5

> <MOLECULAR_WEIGHT>
252.2234

> <EXACT_MASS>
252.074621504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998957401788475

> <JCHEM_AVERAGE_POLARIZABILITY>
24.299203654719225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetamido-3-(2-hydroxyacetamido)benzoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.7109985873333335

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.98593196085976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.022981285976866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4374174441813694

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
64.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$