Mrv0541 02231218132D          

 27 28  0  0  0  0            999 V2000
   -5.2813    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -0.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.1188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.1188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 22  2  0  0  0  0
 10 23  2  0  0  0  0
 12 24  2  0  0  0  0
 15 25  2  0  0  0  0
  8 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05719

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(NC(=O)CC(=O)NN(C)C(=S)C1=CC=CC=C1)C(=S)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)

> <INCHI_KEY>
BKJIXTWSNXCKJH-UHFFFAOYSA-N

> <FORMULA>
C19H20N4O2S2

> <MOLECULAR_WEIGHT>
400.518

> <EXACT_MASS>
400.102767284

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00017582043295558456

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2912139123838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'1,N'3-dibenzenecarbothioyl-N'1,N'3-dimethylpropanedihydrazide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.8115389436666662

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.612138519994087

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.896498318914

> <JCHEM_PKA_STRONGEST_BASIC>
-8.370113934752098

> <JCHEM_POLAR_SURFACE_AREA>
64.68

> <JCHEM_REFRACTIVITY>
115.48020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05719

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elesclomol

> <SYNONYMS>
1-N'-Benzenecarbothioyl-3-(2-benzenecarbothioyl-2-methylhydrazinyl)-N'-methyl-oxopropanehydrazidide; Elesclomol; Élesclomol; Elesclomolum

$$$$