Mrv0541 08221314252D          

 24 24  0  0  0  0            999 V2000
    2.0135    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  4  0  0  0
 18 17  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000305

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC1=CC(=NNC1=NCCN1CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H

> <INCHI_KEY>
GNUCGROXDZMCJI-UHFFFAOYSA-N

> <FORMULA>
C17H24Cl2N4O

> <MOLECULAR_WEIGHT>
371.305

> <EXACT_MASS>
370.132716824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2970085851081942

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49838854918161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-6-phenyl-2,3-dihydropyridazin-3-ylidene)-2-(morpholin-4-yl)ethan-1-amine dihydrochloride

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.9139147156666654

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.704597105448648

> <JCHEM_PKA_STRONGEST_BASIC>
11.008926711912128

> <JCHEM_POLAR_SURFACE_AREA>
49.22

> <JCHEM_REFRACTIVITY>
99.7228

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000305

> <NAME>
Minaprine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB00805

> <DRUG_NAME>
Minaprine

> <CAS_NUMBER>
25953-17-7

> <UNII>
82Y7NT6DFT

$$$$