12882320
  -OEChem-10261720123D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.3380   -4.8083    1.2581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.0121   -1.9521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    0.4694    1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.2990   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    1.6616   -0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.2744    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.0798    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    1.1385    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.9607    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.1986    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.3226   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    1.2516    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    0.6833   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.1804    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.7595    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -2.6375   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.7232   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    2.9425   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780    1.8172   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -3.4839    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -3.7119   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    1.2691   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    1.7880    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    0.1635    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.7888    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.9138   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.2625   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.1915    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -2.0204    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.1791    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -2.8409   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    0.3284   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    2.8146   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    3.6507   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    3.4132   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    2.1505   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    2.5385    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844    0.8567    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -4.7203   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.2223    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.7114    0.4310 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 22  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
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 14 29  1  0  0  0  0
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 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  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 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01798

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(SC3=C(C([H])=C(Cl)C([H])=C3[H])C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C2[H])C([H])=C1O

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

> <INCHI_KEY>
MOEFMTBUTHFFHY-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO2S

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.0746777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21101899910194

> <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-5-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.675515094755868

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2850745216078

> <JCHEM_PKA_STRONGEST_BASIC>
8.6749678299982

> <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-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$