Mrv0541 07091309142D          

 34 37  0  0  0  0            999 V2000
   -2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -3.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 20  1  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22  8  2  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 12  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 20  1  0  0  0  0
 33 25  2  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00379

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3

> <INCHI_KEY>
VKGQYGXMUUBRBD-UHFFFAOYSA-N

> <FORMULA>
C25H32ClN5O3

> <MOLECULAR_WEIGHT>
486.006

> <EXACT_MASS>
485.219367622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5505086838167187

> <JCHEM_AVERAGE_POLARIZABILITY>
52.72980004904895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-(1-hydroxyethyl)-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.703948243666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.009493770907508

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044323700748

> <JCHEM_POLAR_SURFACE_AREA>
71.85

> <JCHEM_REFRACTIVITY>
133.9452

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00379

> <NAME>
hydroxynefazodone

> <UNII>
325402PVUU

$$$$