Mrv1718011211816442D          

 27 29  0  0  0  0            999 V2000
   -3.7314    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -2.2212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    1.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    1.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02180

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(CC)=NN(CCCN2CCN(CC2)C2=CC=C(O)C(Cl)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClN5O2/c1-3-18-21-25(19(27)24(18)4-2)9-5-8-22-10-12-23(13-11-22)15-6-7-17(26)16(20)14-15/h6-7,14,26H,3-5,8-13H2,1-2H3

> <INCHI_KEY>
MFCWBBRTSPFCHK-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O2

> <MOLECULAR_WEIGHT>
393.92

> <EXACT_MASS>
393.1931529

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.15836841115814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl}-3,4-diethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.9460316992084974

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.756721866455292

> <JCHEM_PKA_STRONGEST_BASIC>
7.027870206064158

> <JCHEM_POLAR_SURFACE_AREA>
62.620000000000005

> <JCHEM_REFRACTIVITY>
108.5533

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl}-4,5-diethyl-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02180

> <NAME>
Etoperidone M5

$$$$