298
  Mrv0541 02231214352D          

 24 27  0  0  0  0            999 V2000
    5.1795   -0.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00298

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5/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

> <INCHI_KEY>
RFWZESUMWJKKRN-UHFFFAOYSA-N

> <FORMULA>
C19H27N5

> <MOLECULAR_WEIGHT>
325.4512

> <EXACT_MASS>
325.226645889

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8119798225145433

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22537003271223

> <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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.415873690666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.635235282120371

> <JCHEM_POLAR_SURFACE_AREA>
37.19

> <JCHEM_REFRACTIVITY>
100.22160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00298

> <SECONDARY_ACCESSION_NUMBERS>
APRD00902

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dapiprazole

> <SYNONYMS>
5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine; Dapiprazol; Dapiprazole; Dapiprazolum

> <PRODUCTS>
Dapiprazole

> <INTERNATIONAL_BRANDS>
Rev-Eyes

> <SALTS>
Dapiprazole hydrochloride

$$$$