25210531
  -OEChem-10051721083D

 39 40  0     0  0  0  0  0  0999 V2000
    1.2647    0.2218    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -0.7588    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    2.7923    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1336   -1.5353   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5334    0.5437   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095    2.3914   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327    1.0252    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    0.6396   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -0.5430    0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    0.0039    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404   -0.2287    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -0.3245   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    0.2154   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.6788   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.5999    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -1.1557   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124   -2.0633    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947   -1.2236   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.6717    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.1330    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    1.5777    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1974   -0.7413   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.2598    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.7977   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    1.1611   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    1.7469   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -2.3295    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -1.5600   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.6476    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279   -2.2946   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.7857   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.7728    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.3217   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.3134    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118   -3.1311    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.3563    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908    1.0037   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.8940   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716    1.1897   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 25  1  0  0  0  0
  5 39  1  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 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 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$