
  Mrv0541 02241222232D          

 34 36  0  0  1  0            999 V2000
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  2  0  0  0  0
 30  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 28  6  1  0  0  0  0
  8  9  1  1  0  0  0
  9 32  1  0  0  0  0
 32 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 20 18  1  1  0  0  0
 26 19  2  0  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 34 33  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000213

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N[C@@H](CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)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+/m1/s1

> <INCHI_KEY>
AUFGTPPARQZWDO-YPMHNXCESA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63277487497841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.371732827151703

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.597415477616566

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8185105858286112

> <JCHEM_PKA_STRONGEST_BASIC>
4.472180456626537

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
124.88119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-formyltetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$
