
  Mrv0541 02231219132D          

 34 36  0  0  0  0            999 V2000
   -4.2848    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    1.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    1.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    0.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232    1.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000421

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
VVIAGPKUTFNRDU-UHFFFAOYSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5944592789148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-3.444356238536475

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7625640738851613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1842514839377722

> <JCHEM_PKA_STRONGEST_BASIC>
4.331667320555514

> <JCHEM_POLAR_SURFACE_AREA>
215.54999999999995

> <JCHEM_REFRACTIVITY>
126.66199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
