Mrv1533005191515432D          

 25 26  0  0  0  0            999 V2000
   -0.9695   -0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -1.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -0.5550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    0.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  2 18  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 15 17  2  0  0  0  0
 11 12  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006305

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(=O)NC1=CN(N=C1C(N)=O)C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O9P/c11-9(18)6-4(12-3-15)1-14(13-6)10-8(17)7(16)5(23-10)2-22-24(19,20)21/h1,3,5,7-8,10,16-17H,2H2,(H2,11,18)(H,12,15)(H2,19,20,21)

> <INCHI_KEY>
XUHZFJMJICUKLB-UHFFFAOYSA-N

> <FORMULA>
C10H15N4O9P

> <MOLECULAR_WEIGHT>
366.223

> <EXACT_MASS>
366.057665077

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.22712130429722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(3-carbamoyl-4-formamido-1H-pyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.5874732041582003

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250348361425692

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.233630518839643

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4591145145092651

> <JCHEM_POLAR_SURFACE_AREA>
206.45999999999998

> <JCHEM_REFRACTIVITY>
86.61279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(3-carbamoyl-4-formamidopyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24188

> <GENERIC_NAME>
FAICAR

$$$$