302
  Mrv0541 02241213072D          

 25 26  0  0  0  0            999 V2000
    3.6744    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    2.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    3.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    0.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    4.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  2  0  0  0  0
  2  5  1  0  0  0  0
  3 24  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06990

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

> <INCHI_KEY>
XHDKIDMFBWLHAX-GONBZBRSSA-N

> <FORMULA>
C15H14N4O6

> <MOLECULAR_WEIGHT>
346.2949

> <EXACT_MASS>
346.0913342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0170854580677278

> <JCHEM_AVERAGE_POLARIZABILITY>
34.379756499201314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.18058378396965982

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.735925858731221

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9759926456159236

> <JCHEM_PKA_STRONGEST_BASIC>
2.931807515052407

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
86.8864

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID

$$$$