
  Mrv0541 02241222232D          

 34 37  0  0  1  0            999 V2000
    4.2868    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    4.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7159    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    4.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  3  2  0  0  0  0
  3  8  1  0  0  0  0
  6  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
 21  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  9  1  0  0  0  0
 15 10  1  0  0  0  0
 13 10  2  0  0  0  0
 18 10  1  0  0  0  0
 14 12  1  0  0  0  0
 12 17  1  1  0  0  0
 15 14  1  0  0  0  0
 19 23  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 22 31  1  0  0  0  0
 22 34  1  6  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 30 25  1  0  0  0  0
 29 26  2  0  0  0  0
 31 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
M2MDB001585

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]12CN(C=[N+]1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <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+/m1/s1

> <INCHI_KEY>
MEANFMOQMXYMCT-OLZOCXBDSA-O

> <FORMULA>
C20H22N7O6

> <MOLECULAR_WEIGHT>
456.432

> <EXACT_MASS>
456.163156471

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.82963086612929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR)-3-amino-8-(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)-1-oxo-1H,2H,5H,6H,6aH,7H,8H-10λ⁵-imidazo[1,5-f]pteridin-10-ylium

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.574936226805079

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0520993831966265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.219131968778749

> <JCHEM_PKA_STRONGEST_BASIC>
1.3125732473008547

> <JCHEM_POLAR_SURFACE_AREA>
189.46

> <JCHEM_REFRACTIVITY>
134.37210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anhydroleucovorin

> <JCHEM_VEBER_RULE>
0

$$$$
