45095113
  -OEChem-11211816493D

 30 30  0     0  0  0  0  0  0999 V2000
    0.2205    2.3552   -0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.0063    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    1.1053    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.4874    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.1379   -0.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -1.0898   -0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -0.8237    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.1513   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.3576   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.0770    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.8674    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -0.4027   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.7036    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -3.1933   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.0079    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    0.0237   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.4312   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.8594    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.3303    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -1.5550    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -1.9650    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -1.4777   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -0.2304   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.9545   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.4877   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.1511    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -3.5660    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -3.9448    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.1103   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -0.7470    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)N(CCC(O)=O)N=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O3/c1-3-7-10-12(6-5-8(13)14)9(15)11(7)4-2/h3-6H2,1-2H3,(H,13,14)

> <INCHI_KEY>
ILUMLMCEUABZET-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O3

> <MOLECULAR_WEIGHT>
213.237

> <EXACT_MASS>
213.111341355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.967895481820314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.6598335609999995

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3758524282927995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471253975756055

> <JCHEM_POLAR_SURFACE_AREA>
73.21000000000001

> <JCHEM_REFRACTIVITY>
53.118500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$