Mrv1909 01102015452D          

 23 25  0  0  0  0            999 V2000
   -3.5878    1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -1.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -1.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04196

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(O)=O)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

> <INCHI_KEY>
JOAQINSXLLMRCV-UHFFFAOYSA-N

> <FORMULA>
C14H12N6O3

> <MOLECULAR_WEIGHT>
312.2835

> <EXACT_MASS>
312.09708828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.995792562813015

> <JCHEM_AVERAGE_POLARIZABILITY>
30.631432557787974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.021669321000000186

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.991714748615367

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.722674563116155

> <JCHEM_PKA_STRONGEST_BASIC>
1.7214638824161572

> <JCHEM_POLAR_SURFACE_AREA>
142.59

> <JCHEM_REFRACTIVITY>
83.35679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04196

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pteroic acid

$$$$