Mrv1909 09152201452D          

 17 15  0  0  0  0            999 V2000
    5.3625    0.7145    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  3   1   2   5  -1  15  -1
M  END
> <DATABASE_ID>
DB16963

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cu++].CN\C([S-])=N\N=C(/C)\C(\C)=N\N=C(/[S-])NC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N6S2.Cu/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h1-4H3,(H2,9,13,15)(H2,10,14,16);/q;+2/p-2/b11-5+,12-6+;

> <INCHI_KEY>
SBHDKYTVDCRMOE-JPAPVDFESA-L

> <FORMULA>
C8H14CuN6S2

> <MOLECULAR_WEIGHT>
321.91

> <EXACT_MASS>
321.001735

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6728995342651337

> <JCHEM_AVERAGE_POLARIZABILITY>
27.216221381334783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
copper(2+) [(Z)-N-methyl-N'-[(E)-[(3E)-3-{[(Z)-[(methylamino)(sulfanidyl)methylidene]amino]imino}butan-2-ylidene]amino]carbamimidoyl]sulfanide

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.1158217893333329

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.195277807306057

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.51490443910503

> <JCHEM_PKA_STRONGEST_BASIC>
4.103404969075336

> <JCHEM_POLAR_SURFACE_AREA>
73.5

> <JCHEM_REFRACTIVITY>
73.31540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16963

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Copper(II) dithiosemicarbazone

> <SYNONYMS>
Atsm copper (ii); Copper, ((2,2'-(1,2-dimethyl-1,2-ethanediylidene)bis(n-methylhydrazinecarbothioamidato-.kappa.n2,.kappa.s))(2-))-, (sp-4-2)-; Copper(ii) diacetyl-di(n4-methyl)thiosemicarbazone; Cu-atsm; Cu(ii)atsm; Diacetyl(n(4)-methylthiosemicarbazonato) copper (ii)

$$$$