4763
  -OEChem-05082114493D

 29 30  0     0  0  0  0  0  0999 V2000
    0.5748   -0.7675    2.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -0.5584   -2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    2.0226    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.6435    1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    0.7435   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -0.6356   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -2.1663   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.0646   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.2821    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.1696   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.7996   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    1.3134   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.9212    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.1980    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.8435   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -0.3909    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.9915    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -2.5140   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -2.5901    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -2.4907   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.5827    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.8896   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.9262    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.1006   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.9965   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -2.0025    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    2.9198   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.0529    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    1.4042    0.0511 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 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
DDBREPKUVSBGFI-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.302545858341499e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59476503070015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.4063301279999993

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802575810476359

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.136713113493376

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
59.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenobarbital

> <JCHEM_VEBER_RULE>
0

$$$$