21133161
  -OEChem-10051722423D

 34 34  0     0  0  0  0  0  0999 V2000
   -2.4709    3.5268   -0.7060 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    3.5270    0.7060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -1.1635   -0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -1.1632    0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    0.6376    0.6428 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.6379   -0.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.3697    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.3696   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6722   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.6432    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.6431   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -2.7645    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.7645   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    1.4733    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.4736   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -3.4619    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    2.3695   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    2.3698    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4122   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -3.3270    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -3.3269   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    0.8297    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    2.0698    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.8299   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    2.0695   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    1.0040    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.0048   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -4.5480    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    2.9536   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    1.7676   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    2.9530    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    1.7676    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    2.5963   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    4.1706   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
SCCNC(=O)C1=CC(=CC=C1)C(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)

> <INCHI_KEY>
JUTBAVRYDAKVGQ-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O2S2

> <MOLECULAR_WEIGHT>
284.39

> <EXACT_MASS>
284.065320111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.781324419542827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1,N3-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.932598384

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.372301852075248

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77027987467677

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6402977436327063

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
78.958

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N3-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$