Mrv1718011211816362D          

 28 30  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
    2.7282   -1.3343    0.0000 O   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
 25 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02176

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=C(O)C(Cl)=C2)N=C1C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClN5O3/c1-3-24-18(14(2)26)21-25(19(24)28)8-4-7-22-9-11-23(12-10-22)15-5-6-17(27)16(20)13-15/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3

> <INCHI_KEY>
NDVFWRJZEBPFQY-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O3

> <MOLECULAR_WEIGHT>
409.92

> <EXACT_MASS>
409.1880675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02564416509416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.9970116252813164

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.01022974364514

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.756719489063675

> <JCHEM_PKA_STRONGEST_BASIC>
7.0278701587315435

> <JCHEM_POLAR_SURFACE_AREA>
82.85000000000001

> <JCHEM_REFRACTIVITY>
110.1225

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02176

> <NAME>
Etoperidone M8

$$$$