Mrv1718011211816342D          

 17 17  0  0  0  0            999 V2000
   -0.1590    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    1.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    2.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
  1 17  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02174

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1C(=O)N(CCC(O)=O)N=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O5/c1-5(13)8-10-11(4-3-7(15)16)9(17)12(8)6(2)14/h3-4H2,1-2H3,(H,15,16)

> <INCHI_KEY>
OQUVVBCVEBCWGP-UHFFFAOYSA-N

> <FORMULA>
C9H11N3O5

> <MOLECULAR_WEIGHT>
241.203

> <EXACT_MASS>
241.069870466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.286642789856224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-diacetyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.7052249996666666

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.702328888428266

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.866057604099698

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744103705544955

> <JCHEM_POLAR_SURFACE_AREA>
107.35

> <JCHEM_REFRACTIVITY>
53.75820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-diacetyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02174

> <NAME>
Etoperidone M17

$$$$