656
  Mrv0541 02231214522D          

 26 29  0  0  0  0            999 V2000
    7.6412   -3.5820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    3.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.4699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2852

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O/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

> <INCHI_KEY>
PHLBKPHSAVXXEF-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O

> <MOLECULAR_WEIGHT>
371.864

> <EXACT_MASS>
371.151288058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12286773059634

> <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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.1318566039999984

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044246802013

> <JCHEM_POLAR_SURFACE_AREA>
42.39000000000001

> <JCHEM_REFRACTIVITY>
105.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trazodone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2852

> <NAME>
Trazodone

> <CAS>
19794-93-5

> <SYNONYMS>
2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one; Beneficat; Deprax; Desirel; Desyrel; Desyrel Dividose; Mesyrel; Molipaxin; Oleptro; Thombran; Trazodona; Trazodonum; Trazorel; Trialodine; Trittico

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Anti-Anxiety Agent; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$