644350
  Mrv1652309042000212D          

 34 37  0  0  1  0            999 V2000
    1.9058    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    1.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.6629    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0831    1.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806    0.1786    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9184   -0.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6096   -0.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3603    0.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6227    1.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.9484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9683   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806   -0.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3999   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3669    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6096    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8818    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   -1.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6 21  1  0  0  0  0
 14  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  1  0  0  0
 22 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <DATABASE_ID>
FDB022573

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CN(C=[N+]1C1=C(NC2)NC(N)=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/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/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/t12-,13+/m1/s1

> <INCHI_KEY>
MEANFMOQMXYMCT-OLZOCXBDSA-N

> <FORMULA>
C20H21N7O6

> <MOLECULAR_WEIGHT>
455.424

> <EXACT_MASS>
455.155331439

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38318064408257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR)-8-(4-{[(1S)-1,3-dicarboxypropyl]-C-hydroxycarbonimidoyl}phenyl)-1-hydroxy-3-imino-3H,4H,5H,6H,6aH,7H-8lambda5-imidazo[1,5-f]pteridin-8-ylium

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-3.2723940359857626

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7122602199699957

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.985128746522236

> <JCHEM_PKA_STRONGEST_BASIC>
2.0370736672090084

> <JCHEM_POLAR_SURFACE_AREA>
196.76999999999998

> <JCHEM_REFRACTIVITY>
155.82450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR)-8-(4-{[(1S)-1,3-dicarboxypropyl]-C-hydroxycarbonimidoyl}phenyl)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H-8lambda5-imidazo[1,5-f]pteridin-8-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022573

> <GENERIC_NAME>
5,10-Methenyltetrahydrofolic acid

$$$$