439237
  Mrv0541 02241222392D          

 33 36  0  0  1  0            999 V2000
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    5.2059    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.6629    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
    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
   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    1.8858    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
    5.2059   -0.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806   -0.6464    0.0000 C   0  0  0  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
    9.3999    0.4300    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
   11.6096    0.1786    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
   10.8818    1.4504    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
   12.3669    1.4561    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
    6.4434   -0.2339    0.0000 C   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
    5.6184   -0.2339    0.0000 C   0  0  0  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
    3.9683   -1.6629    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
  1 21  2  0  0  0  0
  2 29  2  0  0  0  0
  3 32  1  0  0  0  0
  4 32  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
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  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
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 13 29  1  0  0  0  0
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 14 16  1  0  0  0  0
 18 19  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
YMDB00879

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC(=O)C2=C(NCC3CN(C=[N+]23)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1

> <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)/p+1/t12?,13-/m0/s1

> <INCHI_KEY>
MEANFMOQMXYMCT-ABLWVSNPSA-O

> <FORMULA>
C20H22N7O6

> <MOLECULAR_WEIGHT>
456.432

> <EXACT_MASS>
456.163156471

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.17702617780863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-8-(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)-1-oxo-1H,4H,5H,6H,6aH,7H,8H-10λ⁵-imidazo[1,5-f]pteridin-10-ylium

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-4.915939549471744

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.050927208428313

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.218475459914346

> <JCHEM_PKA_STRONGEST_BASIC>
1.2667928727760485

> <JCHEM_POLAR_SURFACE_AREA>
189.46000000000004

> <JCHEM_REFRACTIVITY>
134.1721

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-8-(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)-1-oxo-4H,5H,6H,6aH,7H-10λ⁵-imidazo[1,5-f]pteridin-10-ylium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00879

> <GENERIC_NAME>
5,10-Methenyltetrahydrofolate

> <SYNONYMS>
(6R)-5,10-CH2-H4folate; (6r)-5,10-methenyltetrahydrofolate; (6R)-5,10-methylenetetrahydrofolate; 5,10-methenyl-THF; 5,10-Methenyltetrahydrofolate; anhydro-leucovorin; anhydro-leucovorin a; anhydroleucovorin; anhydroleucovorin a; ch-thf; methenyl-tetrahydrofolate; methenyl-thf; methenyltetrahydrofolate; methenyltetrahydrofolic acid; N-(5,10-methylene-5,6,7,8-tetrahydropteroyl)-L-glutamate; n5-n10-ch-thf; n5-n10-methenyltetrahydrofolate; n5,n10-methenyl-5,6,7,8-tetrahydrofolate; n5,n10-methenyl-tetrahydrofolate

$$$$