448727
  -OEChem-10051721103D

 44 46  0     0  0  0  0  0  0999 V2000
    2.3083    4.0313   -1.5367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -1.1901   -1.4180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -0.3323    1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    1.4570    1.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.7092   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -2.6499   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.4799    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -3.0532    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -0.8883    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.8340    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -0.2009   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -0.7322    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.2481   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.1711    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.0337    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    0.1355    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.4045   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.9043   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    3.4033    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    3.2725   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -3.8611   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    4.0212    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.2595    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -2.1647   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.5555   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.1338    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.1338   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -3.6732   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -3.6686    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.3782    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0052    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -2.1587    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.2973    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -2.8468    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.4687    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -1.7721   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -2.1371   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    2.0569    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.3692   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    3.9946    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -4.1561   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -4.5222   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -4.0176   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    5.0836    0.2081 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
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  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 31  1  0  0  0  0
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 17 21  1  0  0  0  0
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 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
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 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>
DB07868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C(SC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNOS/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>
CLKFNGKDJYMUPK-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNOS

> <MOLECULAR_WEIGHT>
335.891

> <EXACT_MASS>
335.111062728

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.9872313201719e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10929899888228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.224566104333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.215146149839809

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9743539232197598

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
97.426

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$