447364
  -OEChem-10051721183D

 21 21  0     0  0  0  0  0  0999 V2000
    2.9161    1.5017   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.7472    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.2365   -1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -2.4336    0.1833 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.8936   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.2362   -0.0125 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.3626    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.0363    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.6074    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.2332    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.7069    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.1112   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0812    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.3395   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.7637    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.9269    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -1.6487    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    2.4721    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    3.1322   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.4685   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -0.9429   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB08294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC(=C(O)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

> <INCHI_KEY>
QBHBHOSRLDPIHG-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5

> <MOLECULAR_WEIGHT>
197.1449

> <EXACT_MASS>
197.032422339

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6387982322816441

> <JCHEM_AVERAGE_POLARIZABILITY>
17.143468893378273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.2474129729999999

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.752272017827568

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.018914807225639

> <JCHEM_PKA_STRONGEST_BASIC>
-6.729134626471463

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
45.667

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$