5842
  -OEChem-12031918083D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.9875    1.6467   -1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.1901    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.7376    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    1.6206   -0.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.2032    1.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.2354   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -0.3755    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -1.3390   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    1.1013   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -0.4473    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    0.7639    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -2.6934   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    1.2118    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    1.6239    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -3.6283   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -1.2878    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.4311   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -1.2427   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.2335   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    2.4367   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.0257    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.8890    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -2.9751   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    2.4273    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.5455   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -4.6092   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -3.4348   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  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 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13577

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=CCC1(CC=C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

> <INCHI_KEY>
FDQGNLOWMMVRQL-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.217

> <EXACT_MASS>
208.084792254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.920567125537154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-bis(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.9982561776666663

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.147873506508411

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.478342541110409

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
53.5425

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$