Mrv1652309042000142D          

 34 36  0  0  1  0            999 V2000
   12.7642   -8.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4786   -7.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4786   -8.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1931   -7.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366   -9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6207   -6.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9062   -5.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6221   -8.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076   -9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642   -7.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1931   -8.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655   -8.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655   -9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5031   -8.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2506   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366   -8.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6207   -7.2307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9062   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -7.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9062   -7.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9635  -10.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5031  -10.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2506   -8.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0511  -10.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0511   -8.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352   -7.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076   -8.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917   -4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917   -7.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6221  -10.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4935   -7.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6207   -4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -6.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9062   -8.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  2  0  0  0  0
 10 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 31  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  6  0  0  0
 18 28  1  0  0  0  0
 18 32  2  0  0  0  0
 19 26  1  0  0  0  0
 19 33  2  0  0  0  0
 20 29  1  0  0  0  0
 20 34  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005118

> <DATABASE_NAME>
CDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1

> <INCHI_KEY>
AUFGTPPARQZWDO-YUZLPWPTSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.377988215521626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{N-[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-4.020508678889728

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.679888162297926

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9489079344969116

> <JCHEM_PKA_STRONGEST_BASIC>
5.75366626753766

> <JCHEM_POLAR_SURFACE_AREA>
216.53999999999994

> <JCHEM_REFRACTIVITY>
135.69570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{N-[(4-hydroxy-2-imino-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]formamido}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005118

> <GENERIC_NAME>
10-Formyltetrahydrofolate

$$$$