656
  Mrv0541 02231214522D          

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    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
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    8.0537   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
> <DATABASE_ID>
DB00656

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5505087311206067

> <JCHEM_AVERAGE_POLARIZABILITY>
40.122867730596326

> <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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
7.08804426285065

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00656

> <SECONDARY_ACCESSION_NUMBERS>
APRD00533

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trazodone

> <SYNONYMS>
2-(3-[4-(3-chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one; Trazodona; Trazodone; Trazodonum

> <PRODUCTS>
Ag-trazodone; Apo-trazodone D Tablets 150mg; Apo-trazodone Tablets 100mg; Apo-trazodone Tablets 50mg; Desyrel; Desyrel Dividose Tab 300mg; Desyrel Dividose Tablet 150 mg; Desyrel Tab 100mg; Desyrel Tab 50mg; Dom-trazodone Tablets - 50mg; Dom-trazodone Tablets-100mg; Jamp Trazodone; Mylan-trazodone; Ntp-trazodone; Nu-trazodone - Tab 100mg; Nu-trazodone - Tab 50mg; Nu-trazodone-D - Tab 150mg; Oleptro; PHL-trazodone; PMS Trazodone HCl Tab 100mg; PMS Trazodone HCl Tab 50mg; PMS-trazodone; Penta-trazodone Tablets; Ratio-trazodone; Ratio-trazodone Tab 150mg; Ratio-trazodone Tablets 100mg; Ratio-trazodone Tablets 50mg; Scheinpharm Trazodone; Teva-trazodone; Trazamine; Trazodone; Trazodone HCl; Trazodone Hydrochloride; Trazodone-100; Trazodone-150 D; Trazodone-50; Trazorel; Zym-trazodone

> <INTERNATIONAL_BRANDS>
Beneficat; Deprax; Desirel; Desyrel Dividose; Mesyrel; Molipaxin; Thombran; Trialodine; Trittico

> <SALTS>
Trazodone hydrochloride

$$$$