Mrv1572004221606132D          

 25 27  0  0  0  0            999 V2000
   -0.0152    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    3.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -3.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -2.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001438

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H

> <INCHI_KEY>
ZIODNPFQZIHCOE-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5

> <MOLECULAR_WEIGHT>
361.92

> <EXACT_MASS>
361.2033236

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59570858851275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methylphenyl)-4-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)piperazine hydrochloride

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.415873690666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.667908152684471

> <JCHEM_POLAR_SURFACE_AREA>
37.190000000000005

> <JCHEM_REFRACTIVITY>
100.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dapiprazole hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001438

> <NAME>
Dapiprazole hydrochloride

> <DRUG_DRUGBANK_ID>
DB00298

> <DRUG_NAME>
Dapiprazole

> <CAS_NUMBER>
72822-13-0

> <UNII>
DS9UJN1I0X

$$$$