300471
  -OEChem-10051720483D

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    3.2094    1.3775   -0.9926 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2374    0.6607   -1.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    0.0555   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9004    0.9368   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    0.4186    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.4400    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.9223    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.9088    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -2.6918   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    2.6590   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    1.5626    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -1.5645    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    0.5345    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.5876    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    2.8226    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -2.8368    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    1.7945    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -1.8597    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    2.9385    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -2.9843    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5726   -0.0419   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0954   -3.7125    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$