Mrv1909 09142218312D          

 14 14  0  0  0  0            999 V2000
   -0.5313   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    2.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    2.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -1.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.2434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003233

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=NOC(=N1)C1CNC=NC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O.ClH/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6;/h5-6H,2-4H2,1H3,(H,9,10);1H

> <INCHI_KEY>
FVWAMONNJGNNHY-UHFFFAOYSA-N

> <FORMULA>
C8H13ClN4O

> <MOLECULAR_WEIGHT>
216.67

> <EXACT_MASS>
216.0777888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995970543333853

> <JCHEM_AVERAGE_POLARIZABILITY>
18.666148084505725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1,4,5,6-tetrahydropyrimidine hydrochloride

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.6341115823333334

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.725534640589053

> <JCHEM_PKA_STRONGEST_BASIC>
10.394570493605144

> <JCHEM_POLAR_SURFACE_AREA>
63.31

> <JCHEM_REFRACTIVITY>
48.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 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>
DBSALT003233

> <NAME>
CDD-0102 hydrochloride

> <DRUG_DRUGBANK_ID>
DB16945

> <DRUG_NAME>
CDD-0102

> <CAS_NUMBER>
1196130-86-5

> <UNII>
6P87MRR8OA

$$$$