Mrv1909 12121918292D          

 23 25  0  0  0  0            999 V2000
   -2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.8562    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
 11 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB04357

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=[NH+]C2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(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)/p+1

> <INCHI_KEY>
JOAQINSXLLMRCV-UHFFFAOYSA-O

> <FORMULA>
C14H13N6O3

> <MOLECULAR_WEIGHT>
313.2914

> <EXACT_MASS>
313.104913312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25365925188716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
0.7776308836666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.373945395828596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726166147936113

> <JCHEM_PKA_STRONGEST_BASIC>
2.6700154738417843

> <JCHEM_POLAR_SURFACE_AREA>
148.39

> <JCHEM_REFRACTIVITY>
82.95879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04357

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pteric acid

$$$$