446367
  -OEChem-10051719523D

 24 24  0     0  0  0  0  0  0999 V2000
    3.6324   -1.6427    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -1.7536    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.5712    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    0.4500   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    2.6940    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    0.2768   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    1.3741   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.1176   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.0177   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    1.1769    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.2149   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.5369   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -0.3238    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    0.0642    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -1.9193   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    2.0369    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -2.2389   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    1.4100   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    3.4720    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    2.8835   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    0.6618    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -0.7314   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    0.6983   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -1.7710    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
MJMLUICFHWSBQZ-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.1873

> <EXACT_MASS>
194.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9928324794121702

> <JCHEM_AVERAGE_POLARIZABILITY>
19.145401635600862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-acetamidobenzoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.03961313733333341

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.50141567665528

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861361805388024

> <JCHEM_PKA_STRONGEST_BASIC>
2.4301567509799655

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
52.8776

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$