667491
  -OEChem-10061700203D

 28 30  0     0  0  0  0  0  0999 V2000
    0.2042    1.6656    0.9773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -1.6657    0.9775 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.5280    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.5280    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.8651    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.8652    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.0725   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -1.0725   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.2449   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -0.2449   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.6881   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -1.6881   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -1.1350   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.1350   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    0.8393   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -0.8389   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.1511   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -2.1511   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    2.7711   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -2.7711   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -1.7937   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.7937   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.7927   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    1.0106   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    0.1805   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679   -1.0067   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -0.1816   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.7942   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13356

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C2SC3=CC(C)=CC=C3SC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3

> <INCHI_KEY>
AHXDSVSZEZHDLV-UHFFFAOYSA-N

> <FORMULA>
C14H12S2

> <MOLECULAR_WEIGHT>
244.37

> <EXACT_MASS>
244.038042734

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
27.93511858721223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dimethylthianthrene

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.404341706

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.45060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitigal

> <JCHEM_VEBER_RULE>
1

$$$$