Mrv0541 07091309152D          

 27 30  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -4.1928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00405

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Cl)C=C(C=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2

> <INCHI_KEY>
FNUZSRSXQFIOPL-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O2

> <MOLECULAR_WEIGHT>
387.863

> <EXACT_MASS>
387.14620268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.49847171414129166

> <JCHEM_AVERAGE_POLARIZABILITY>
41.239039199900944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.7121620722068562

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.756721864104387

> <JCHEM_PKA_STRONGEST_BASIC>
7.0278700967048175

> <JCHEM_POLAR_SURFACE_AREA>
62.62

> <JCHEM_REFRACTIVITY>
107.86049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00405

> <NAME>
4'-hydroxytrazodone

> <UNII>
U3ZBN4W677

$$$$