5736
  -OEChem-10051722053D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.6207   -4.8160    1.2913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1645   -1.9852 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    0.3912    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654    1.2901   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.3129    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -1.0165    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.8530    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    0.8021    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.4438    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.2005   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    1.3699    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.9647   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -2.1569    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -2.4983   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.0921    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.1268   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    2.6092   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    1.3229   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -3.4424    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -3.6128   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    2.2420    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    1.7586   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -0.1497    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    1.5057    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.7884   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.1024   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    2.2804    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -2.0422    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.6568   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.4863    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    0.7639   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    3.0076   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    3.3384   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    2.5593   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.3324    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    1.5907   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    2.0394    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -4.6066   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    2.7401    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    1.8775   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
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 14 20  2  0  0  0  0
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 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
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 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09225

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <INCHI_KEY>
HDOZVRUNCMBHFH-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNOS

> <MOLECULAR_WEIGHT>
331.86

> <EXACT_MASS>
331.0797631

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2053373032629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-({6-chloro-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-9-yl}oxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.5105601879999995

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.92264646745926

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
97.6063

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound-4

> <JCHEM_VEBER_RULE>
1

$$$$