
  Mrv1533005291514002D          

 33 35  0  0  0  0            999 V2000
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  1  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 12 33  1  1  0  0  0
M  CHG  2  28  -1  30  -1
M  END
> <DATABASE_ID>
M2MDB000235

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(NCC2=NC3=C(NC2)NC(=N)N=C3[O-])C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1

> <INCHI_KEY>
OZRNSSUDZOLUSN-LBPRGKRZSA-L

> <FORMULA>
C19H19N7O6

> <MOLECULAR_WEIGHT>
441.405

> <EXACT_MASS>
441.14077852

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.53361955412409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-carboxy-4-[(4-{[(2-imino-4-oxido-1,2,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.0253987239295532

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.160271168129295

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.397295196577076

> <JCHEM_PKA_STRONGEST_BASIC>
2.435705381579427

> <JCHEM_POLAR_SURFACE_AREA>
214.24999999999997

> <JCHEM_REFRACTIVITY>
153.39330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carboxy-4-[(4-{[(2-imino-4-oxido-7,8-dihydro-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
