12882299
  -OEChem-10261720123D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.7294    4.6070   -1.6423 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.2984    1.8586 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7169   -0.6312   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.2936    2.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -1.5971    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.8600   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -0.4923   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    1.0877    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -1.4615   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.9346    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.5102   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -1.1588   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.0412   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    1.9677   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.4026    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -2.0061   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.9506    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.2697   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    3.4863    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -2.0091   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.4798   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.7511    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -0.6523    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -2.4565   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.2000   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -1.8808   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.0106    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.2936    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.8127   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.6057    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.4286   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -0.5588    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    4.4947    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   -2.4273   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -1.4858    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -2.1396    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -2.4782   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174   -0.8042   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    0.3837    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.7193    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -0.8973    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 24  1  0  0  0  0
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 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
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 19 33  1  0  0  0  0
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 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
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 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01799

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])S(=O)C1=C(C([H])=C(Cl)C([H])=C1[H])C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO2S/c1-20(2)9-10-22-16-11-13-5-3-4-6-17(13)23(21)18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <INCHI_KEY>
GPQLECKPRFIPAC-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO2S

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.0746777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52045937310772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-[2-(dimethylamino)ethoxy]-2lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.136418131

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.022646595179493

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
98.97800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-9-[2-(dimethylamino)ethoxy]-2lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$