448724
  -OEChem-10051721103D

 44 46  0     0  0  0  0  0  0999 V2000
    3.8427   -2.7912   -1.2667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -0.3399   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    3.7465    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    2.2617    0.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2436    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -1.6219   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.4741    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -2.6654    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -3.5176    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -3.8941    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.5310   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    1.7102    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    0.1542   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.1648    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.0441    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    2.6644    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    2.9355   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.0311   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.7542    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.3232   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    3.3697   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.4341    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -0.7710    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -2.0066   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.7317   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -2.2245    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -2.9214   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -2.9660    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -2.2226    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -3.1259    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -4.4137    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -4.5905    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -4.4198   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    1.3113    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    2.7809    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    3.8231   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.3146   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    2.8867    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -1.6979   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.4496    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    4.0213   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    2.5038   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.9226   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -0.6507    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  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 38  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
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07867

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

> <INCHI_KEY>
BNZHKKGOSYAQSW-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>
-1.5681766509708928e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91592105784361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.644425859333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802966116800842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227101226549614

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
91.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$