448729
  -OEChem-10051721103D

 44 46  0     0  0  0  0  0  0999 V2000
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   -0.9437   -0.2512   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    3.6940    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.7777    0.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.8300   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -0.2437   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -2.3497   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -0.9040    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -3.0101    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -2.4228    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.4326   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    1.7424   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    2.5438   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.2910   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.4165    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    2.4956    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    3.0917    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    3.6698   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.6388   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.2016    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -2.2594   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -1.5433    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.6101    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -0.3501   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    0.8197   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -2.7741   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -2.6171   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818   -0.5131    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.6453    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.8759    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -4.0892    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -2.8687    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -2.6855   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    1.9400   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    2.2625    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    3.9318    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.3135    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    3.4641    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    3.2965   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    4.4893   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    4.1141   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -2.2001   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.3552    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -2.0150    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
OQCFORGSZJSAEL-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO2

> <MOLECULAR_WEIGHT>
319.826

> <EXACT_MASS>
319.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6553661857792516e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.621113818092724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-(cyclohexyloxy)-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.486876290666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779629774939584

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2491331119058167

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
91.24839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$