Mrv1652309042000242D          

 34 37  0  0  1  0            999 V2000
    8.2704   -5.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788   -5.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2704   -6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461   -5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -6.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668   -3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -5.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -6.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -6.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692   -6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637   -6.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -6.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -5.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4535   -6.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -5.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1513   -7.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8717   -6.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   -4.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 15  1  0  0  0  0
 20 21  2  0  0  0  0
  3 34  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022675

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1

> <INCHI_KEY>
QYNUQALWYRSVHF-PZORYLMUSA-N

> <FORMULA>
C20H23N7O6

> <MOLECULAR_WEIGHT>
457.4399

> <EXACT_MASS>
457.170981503

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.121777568754574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.5554683402543046

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8086133308206467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005887206521458

> <JCHEM_PKA_STRONGEST_BASIC>
5.611442082182131

> <JCHEM_POLAR_SURFACE_AREA>
190.67999999999998

> <JCHEM_REFRACTIVITY>
134.77110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022675

> <GENERIC_NAME>
5,10-Methylenetetrahydrofolic acid

$$$$