FCF
  Mrv0541 02241213382D          

 25 26  0  0  0  0            999 V2000
   -4.1044    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  2  0  0  0  0
  8  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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 20  2  0  0  0  0
 19 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07760

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
TUYDQQMKXSQIQG-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>
-1.017002906361986

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10773549010313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(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>
0.88

> <JCHEM_LOGP>
0.19493992717883682

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.735926528427848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.013032789370022

> <JCHEM_PKA_STRONGEST_BASIC>
2.98121333254681

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
86.8864

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(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

$$$$