Mrv0541 08261312312D          

 27 29  0  0  0  0            999 V2000
    4.0983    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -4.0129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    3.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000344

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H

> <INCHI_KEY>
OHHDIOKRWWOXMT-UHFFFAOYSA-N

> <FORMULA>
C19H23Cl2N5O

> <MOLECULAR_WEIGHT>
408.325

> <EXACT_MASS>
407.127965797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5505087311206067

> <JCHEM_AVERAGE_POLARIZABILITY>
40.276684421034474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.1318566039999984

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
7.08804426285065

> <JCHEM_POLAR_SURFACE_AREA>
42.39

> <JCHEM_REFRACTIVITY>
105.8796

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000344

> <NAME>
Trazodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00656

> <DRUG_NAME>
Trazodone

> <CAS_NUMBER>
25332-39-2

> <UNII>
6E8ZO8LRNM

$$$$