16726
  -OEChem-11262017083D

 12 12  0     0  0  0  0  0  0999 V2000
    2.6875    1.2641    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    1.2640    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.4102   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.6476    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.6488    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.4017   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4010   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.6246   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.1767   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.9980   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.9986   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.6408   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClN1C(=O)NC(=O)N(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

> <INCHI_KEY>
CEJLBZWIKQJOAT-UHFFFAOYSA-N

> <FORMULA>
C3HCl2N3O3

> <MOLECULAR_WEIGHT>
197.96

> <EXACT_MASS>
196.9394963

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9438066319980041

> <JCHEM_AVERAGE_POLARIZABILITY>
14.037508779251205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
0.48961748466666655

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.774802037975791

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
35.400400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-3-{[(2Z)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$