Mrv1909 01272020442D          

 20 20  0  0  0  0            999 V2000
   -1.4436    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13452

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NNC1=NN=C(C=C1)N(CC)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)

> <INCHI_KEY>
QLTVVOATEHFXLT-UHFFFAOYSA-N

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.3268

> <EXACT_MASS>
283.164439563

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015541446718903532

> <JCHEM_AVERAGE_POLARIZABILITY>
30.1863345228572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}ethoxycarbohydrazide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2308113479999991

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.855956344176466

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.882946815748605

> <JCHEM_PKA_STRONGEST_BASIC>
3.3680018067523805

> <JCHEM_POLAR_SURFACE_AREA>
99.61000000000001

> <JCHEM_REFRACTIVITY>
78.7404

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cadralazine

> <SYNONYMS>
Cadralazina; Cadralazine; Cadralazinum

> <INTERNATIONAL_BRANDS>
Cadral

$$$$