Mrv1909 09142221392D          

 41 41  0  0  0  0            999 V2000
    0.1325   -4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    7.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    7.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    7.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    7.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1325   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    4.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    5.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    5.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    1.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -2.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.6807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8726   -6.9179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  1  1  0  0  0  0
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 31 20  1  0  0  0  0
 36 32  1  0  0  0  0
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 36 35  2  0  0  0  0
 41 37  1  0  0  0  0
 41 38  1  0  0  0  0
 41 39  2  0  0  0  0
 41 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003235

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.OS(O)(=O)=O.CC(C)CN(CCCN1CCN(CCCN=C2NC3=CC=CC=C3N2)CC1)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N6.2H2O4S/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25;2*1-5(2,3)4/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28);2*(H2,1,2,3,4)

> <INCHI_KEY>
GIYBNVHXNIZNBZ-UHFFFAOYSA-N

> <FORMULA>
C25H48N6O8S2

> <MOLECULAR_WEIGHT>
624.81

> <EXACT_MASS>
624.297504878

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.849598930234868

> <JCHEM_AVERAGE_POLARIZABILITY>
53.71343003879762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{3-[bis(2-methylpropyl)amino]propyl}piperazin-1-yl)-N-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)propan-1-amine; bis(sulfuric acid)

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.8746813776666675

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.964737605944885

> <JCHEM_POLAR_SURFACE_AREA>
46.14000000000001

> <JCHEM_REFRACTIVITY>
136.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-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>
DBSALT003235

> <NAME>
Ezeprogind disulfate

> <DRUG_DRUGBANK_ID>
DB16954

> <DRUG_NAME>
Ezeprogind

> <CAS_NUMBER>
1616671-13-6

> <UNII>
7L8UKH84T0

$$$$