95054
  -OEChem-01102010453D

 35 37  0     0  0  0  0  0  0999 V2000
    3.5595   -2.5665    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.5181   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091   -0.1556    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.2524   -0.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.4582    0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.9759   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.0411   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -1.3637   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    0.0169   -0.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.5273    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.6578    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.1285   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.2903    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.9332   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.8842    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.2671    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -0.1413   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.4959    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -0.1267   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.1407    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -0.2678   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.1811   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -0.2598   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.2871    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    1.4496    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.1330   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    2.7884    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.4731    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -0.2546   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.8705   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603    0.2532    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -0.4765   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.7534   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.9369   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -0.6055   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 35  1  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04196

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$