13344694
  Mrv0541 07091216332D          

 20 21  0  0  0  0            999 V2000
    3.5220    1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -1.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001592

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]OC(=O)C1=C([H])N([H])C2=C1C(=O)N=C(N([H])[H])N2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)

> <INCHI_KEY>
XIUIRSLBMMTDSK-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O3

> <MOLECULAR_WEIGHT>
194.1475

> <EXACT_MASS>
194.043990078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09945101530517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.1585695356666668

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.055287808798807

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.208069365021551

> <JCHEM_PKA_STRONGEST_BASIC>
0.050273895375684496

> <JCHEM_POLAR_SURFACE_AREA>
120.57

> <JCHEM_REFRACTIVITY>
47.0236

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxo-1H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21183

> <GENERIC_NAME>
7-Deaza-7-carboxyguanine

$$$$