1237170
  -OEChem-10051720423D

 19 20  0     1  0  0  0  0  0999 V2000
   -3.5671   -0.7366    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    1.0919    0.1937 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.1033    0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.0037    0.1294 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.0186   -0.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6706    0.6911    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.0126   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.2178   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.1982   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.2122   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.2037   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.0015   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    0.0198   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.1761    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    1.1407    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    2.1677   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -2.1436   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    2.1702   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.1657   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB04777

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)[C@@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1

> <INCHI_KEY>
YKIUTLHCSNCTDZ-QMMMGPOBSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.1243445090580755e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
15.431895903239237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(4-nitrophenyl)oxirane

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6772488683333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2129403871783975

> <JCHEM_POLAR_SURFACE_AREA>
55.67

> <JCHEM_REFRACTIVITY>
41.646800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$