
  Mrv0541 02231220522D          

 41 43  0  0  0  0            999 V2000
   -5.4080    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    0.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    0.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -0.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432   -2.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -1.5457    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
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB002051

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)

> <INCHI_KEY>
ZAOGJXDWOQXFBW-UHFFFAOYSA-N

> <FORMULA>
C24H30N8O9

> <MOLECULAR_WEIGHT>
574.5432

> <EXACT_MASS>
574.213574598

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.11399533827695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-4.290524407861601

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.519522535908951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.406415000414595

> <JCHEM_PKA_STRONGEST_BASIC>
4.661484623798026

> <JCHEM_POLAR_SURFACE_AREA>
273.66999999999996

> <JCHEM_REFRACTIVITY>
149.67440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
