85813781
  -OEChem-11211816343D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.0882    2.3344    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.8403    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -2.1091    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.4326   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.0633    0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    0.0629    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.5817    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.1207    0.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    0.1025    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    1.1514    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.7634    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -0.2354   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.2206   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -1.7577   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -0.1806   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    2.5190   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -2.2766   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.5966    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    1.1074    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.2448   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    0.4728   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.3378   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.4762   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.7010   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -1.4522   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -2.7617   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -3.0103   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.3956   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OQUVVBCVEBCWGP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$