Mrv0541 08221314502D          

 34 36  0  0  0  0            999 V2000
    0.0131   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -5.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -5.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    4.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -4.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    4.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -4.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    5.5802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    2.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    3.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 20  2  0  0  0  0
 22  9  2  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 25  2  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000406

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H

> <INCHI_KEY>
DYCKFEBIOUQECE-UHFFFAOYSA-N

> <FORMULA>
C25H33Cl2N5O2

> <MOLECULAR_WEIGHT>
506.468

> <EXACT_MASS>
505.201130739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5505087943286721

> <JCHEM_AVERAGE_POLARIZABILITY>
51.96464234150779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.652967894333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044384295344

> <JCHEM_POLAR_SURFACE_AREA>
51.620000000000005

> <JCHEM_REFRACTIVITY>
132.376

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000406

> <NAME>
Nefazodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01149

> <DRUG_NAME>
Nefazodone

> <CAS_NUMBER>
82752-99-6

> <UNII>
27X63J94GR

$$$$