1237169
  -OEChem-10051720423D

 19 20  0     1  0  0  0  0  0999 V2000
    3.5697    0.7371   -0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.1041   -0.1956 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.0911   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    0.0039   -0.1292 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.0185    0.4843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.6906   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.0128    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.1979    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.2182    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    1.2031    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -1.2128    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.0022    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -0.0201    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.1402   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.1756   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    2.1433    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -2.1680    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.1652    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -2.1707    0.0467 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>
DB04782

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YKIUTLHCSNCTDZ-MRVPVSSYSA-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-/m1/s1

> <INCHI_KEY>
YKIUTLHCSNCTDZ-MRVPVSSYSA-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>
15.426169770797191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$