Mrv0541 02231219062D          

 33 35  0  0  0  0            999 V2000
   -4.0028    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    1.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    1.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448    1.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.0296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8907   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -1.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.0481    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 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
 25 23  1  1  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 11  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022600

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1

> <INCHI_KEY>
ZNOVTXRBGFNYRX-ZGTCLIOFSA-N

> <FORMULA>
C20H25N7O6

> <MOLECULAR_WEIGHT>
459.4558

> <EXACT_MASS>
459.186631567

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12606690283296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.843842352810261

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8684582575504742

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2189752579192654

> <JCHEM_PKA_STRONGEST_BASIC>
4.637989856477614

> <JCHEM_POLAR_SURFACE_AREA>
198.47999999999996

> <JCHEM_REFRACTIVITY>
126.88129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4-{[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022600

> <GENERIC_NAME>
5-Methyltetrahydrofolic acid

$$$$