Mrv1909 05201915022D          

 25 27  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB15235

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1CCCCC1)C(=S)NN=C(C1=CC=CC=N1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5S/c1-24(15-9-3-2-4-10-15)19(25)23-22-18(16-11-5-7-13-20-16)17-12-6-8-14-21-17/h5-8,11-15H,2-4,9-10H2,1H3,(H,23,25)

> <INCHI_KEY>
GNLZNQJBZNOUBM-UHFFFAOYSA-N

> <FORMULA>
C19H23N5S

> <MOLECULAR_WEIGHT>
353.49

> <EXACT_MASS>
353.167416935

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31120827505006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(pyridin-2-yl)methylidene]amino}-3-cyclohexyl-3-methylthiourea

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9951135089999994

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.650129479564107

> <JCHEM_PKA_STRONGEST_BASIC>
2.380175918996197

> <JCHEM_POLAR_SURFACE_AREA>
53.41

> <JCHEM_REFRACTIVITY>
103.9739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15235

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone

> <SYNONYMS>
DP4CYCH4MT

$$$$