9785
  -OEChem-03152021363D

 30 31  0     0  0  0  0  0  0999 V2000
    0.9299   -0.5583   -2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -0.7450    2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    2.3203    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.9156    0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.8881   -1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.7988    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -0.6619   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -2.1944   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.2418   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.1296   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.2301    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -2.6779   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1092   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -1.2098    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.4028    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    1.4992   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.8200    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    0.5346    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.5984   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -2.6673    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -2.3101   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -2.3984    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -3.7724   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    1.8780   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -2.2802    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    1.2847   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.1291    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    2.5577   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -1.5749    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    1.8870    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

> <INCHI_KEY>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O4

> <MOLECULAR_WEIGHT>
248.2347

> <EXACT_MASS>
248.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4269231730218076

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60993701188469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.1027648063333333

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.46816944131864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.134754971559856

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9590235956262205

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
61.7272

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-desmethyl eletriptan

> <JCHEM_VEBER_RULE>
0

$$$$