Mrv1718010261720072D          

 40 41  0  0  0  0            999 V2000
   -2.0367    1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    0.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -4.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -3.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -2.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -2.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -4.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -5.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -3.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -2.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -4.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -4.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -3.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01712

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)C([H])([H])C([H])([H])N1N=C(N(C1=O)C([H])([H])C([H])([H])OC1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O3/c1-2-14-16-18(9-6-11-19)15(20)17(14)10-12-21-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3

> <INCHI_KEY>
DTNMGOVUYBUCIW-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O3

> <MOLECULAR_WEIGHT>
289.335

> <EXACT_MASS>
289.142641484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.65882637031165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanal

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.7884589609999995

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.904054363090793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.896077820256028

> <JCHEM_POLAR_SURFACE_AREA>
62.21000000000001

> <JCHEM_REFRACTIVITY>
77.99670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-1,2,4-triazol-1-yl]propanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01712

> <NAME>
3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanal

$$$$