922
  Mrv0541 02231215062D          

 21 22  0  0  1  0            999 V2000
    9.5092   -2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7947   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  3  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00922

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1

> <INCHI_KEY>
WHXMKTBCFHIYNQ-SECBINFHSA-N

> <FORMULA>
C14H12N6O

> <MOLECULAR_WEIGHT>
280.2847

> <EXACT_MASS>
280.107259036

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9438577480225807

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66762850143643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.161618159333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.787195276325209

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.774593173611052

> <JCHEM_PKA_STRONGEST_BASIC>
2.240698304361134

> <JCHEM_POLAR_SURFACE_AREA>
113.42999999999998

> <JCHEM_REFRACTIVITY>
77.6308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00922

> <SECONDARY_ACCESSION_NUMBERS>
APRD01296

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levosimendan

> <SYNONYMS>
Levosimendán; Lévosimendan; Levosimendan; Levosimendanum

> <INTERNATIONAL_BRANDS>
Simdax; Simendan

$$$$