Mrv1572004201615542D          

 34 36  0  0  0  0            999 V2000
   -3.4322   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -4.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -4.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -6.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -6.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  2  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  2  0  0  0  0
 25 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  2  0  0  0  0
 29 13  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016171

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCC(N(N=O)C(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)

> <INCHI_KEY>
QPQDSWYBXPBZPJ-UHFFFAOYSA-N

> <FORMULA>
C19H18N8O7

> <MOLECULAR_WEIGHT>
470.402

> <EXACT_MASS>
470.129844952

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.373567271506154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)-N-nitrosoformamido]pentanedioic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.07351207648033183

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.891297964034175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.103810333727779

> <JCHEM_PKA_STRONGEST_BASIC>
1.8263900658352008

> <JCHEM_POLAR_SURFACE_AREA>
230.61999999999995

> <JCHEM_REFRACTIVITY>
127.38279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)-N-nitrosoformamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
<i>N</i>-Nitrosofolic acid

> <CAS>
29291-35-8

$$$$