11820
  -OEChem-10051720383D

 21 22  0     0  0  0  0  0  0999 V2000
    3.3032   -0.0902   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.8200    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.4666    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    0.8912   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.9128    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.4311    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    0.1477    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    1.2683   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    1.5700    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -2.2320   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.0489    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.2988   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    2.9580    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.4952    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    2.3179   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    2.3275    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.7135    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -2.3574   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -2.7131   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.8071    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    0.5943   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3

> <INCHI_KEY>
QYEMNJMSULGQRD-UHFFFAOYSA-N

> <FORMULA>
C10H9NO

> <MOLECULAR_WEIGHT>
159.1846

> <EXACT_MASS>
159.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4164831781383945e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
16.829174961878607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4612084103333332

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6168162227187965

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.395100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$