2737071
  -OEChem-10051721253D

 21 22  0     0  0  0  0  0  0999 V2000
    4.1870    1.0417   -0.1689 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1441   -1.1311    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.9595   -0.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -0.7344   -0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -0.0321   -0.0096 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6511    0.0561    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    0.0868    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    1.2372   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -1.1543    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -0.0026    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.2077   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.1838    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.0646    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438    0.5037    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    2.1927   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -2.0900    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    2.1469   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.1442    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    2.0426    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -1.8530   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.9452    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB08695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)

> <INCHI_KEY>
IPIYADCDDIUVPS-UHFFFAOYSA-N

> <FORMULA>
C9H7N3O2

> <MOLECULAR_WEIGHT>
189.1708

> <EXACT_MASS>
189.053826483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.737398692018053e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.169143512621876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-nitrophenyl)-1H-pyrazole

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.2504896850000002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.675535011322923

> <JCHEM_PKA_STRONGEST_BASIC>
2.4376847210324217

> <JCHEM_POLAR_SURFACE_AREA>
71.82

> <JCHEM_REFRACTIVITY>
50.830100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$