12882318
  -OEChem-10261720123D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.4048    4.7136   -1.5412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.2354    2.1240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -0.5626   -1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -2.1811   -1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168   -1.7790    0.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.2878   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    1.1064   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -1.2873   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -1.0200   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -1.0964   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.4516    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.2318   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.4878    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    2.1388   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.6721   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    2.7982    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -0.4519    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -3.0047    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659   -2.0206   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    3.4746   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -1.6250   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    3.8038    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -1.0142    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -0.3515   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -1.9906   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -1.9326    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.2710    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -2.2101   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    1.8991   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -2.1601   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    3.0805    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.0136    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -2.8020    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -3.7522    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -3.4632    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -2.3299    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780   -2.7937   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860   -1.1006   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8387    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -0.9763    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -2.5604   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1O)C([H])=C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]

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

> <INCHI_KEY>
MCQGRTOFLHWZAG-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO2S

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.0746777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17546077851546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-[2-(dimethylamino)ethoxy]-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.7110744768790145

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.334531357246421

> <JCHEM_PKA_STRONGEST_BASIC>
8.709800238254978

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
99.5872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-10-[2-(dimethylamino)ethoxy]-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$