Mrv1909 02092020292D          

 11 12  0  0  0  0            999 V2000
   -0.3667    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04745

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

> <INCHI_KEY>
LISFMEBWQUVKPJ-UHFFFAOYSA-N

> <FORMULA>
C9H7NO

> <MOLECULAR_WEIGHT>
145.158

> <EXACT_MASS>
145.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1091895776753311e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
14.820190177664184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.5971423416666664

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.952454233112086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1866847715175437

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.279199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxyquinoline

> <SYNONYMS>
2-quinolone; 2(1H)-Quinolinone; Carbostyril; o-Aminocinnamic acid lactam; Quinolin-2-ol; Quinolin-2(1H)-one; α-Quinolone

$$$$