7054
  -OEChem-10191719373D

 16 17  0     0  0  0  0  0  0999 V2000
   -1.7828   -1.8794   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    0.6739    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.4662   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.5534   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.8305   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -0.8198   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.5413   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -1.4142   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    1.4194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -0.8333    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    0.5687    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.4728    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.4903    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -1.4683    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.9926    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

> <INCHI_KEY>
JXDYKVIHCLTXOP-UHFFFAOYSA-N

> <FORMULA>
C8H5NO2

> <MOLECULAR_WEIGHT>
147.1308

> <EXACT_MASS>
147.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004705832811946957

> <JCHEM_AVERAGE_POLARIZABILITY>
13.80155870683469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-indole-2,3-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.601543561333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325314965372577

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6227837611970966

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
40.475

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$