Mrv1718011211816502D          

 16 16  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
    1.9842    1.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    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    1.4141    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
   -0.8735    1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    2.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -1.3343    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
  1 15  2  0  0  0  0
  1 14  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02178

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)N(CCC(O)=O)N=C1C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O4/c1-3-11-8(6(2)13)10-12(9(11)16)5-4-7(14)15/h6,13H,3-5H2,1-2H3,(H,14,15)

> <INCHI_KEY>
PMJLSWODSFPUJZ-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O4

> <MOLECULAR_WEIGHT>
229.236

> <EXACT_MASS>
229.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.858252808945288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.28918608966666703

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.01025156693322

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.225546210215792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2317391847594097

> <JCHEM_POLAR_SURFACE_AREA>
93.44000000000001

> <JCHEM_REFRACTIVITY>
54.68770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-ethyl-3-(1-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02178

> <NAME>
Etoperidone M15

$$$$