Urocanic acid.mol
  Mrv0541 02231218252D          

 29 30  0  0  0  0            999 V2000
   -1.0489    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.5635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2610    1.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0061    2.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7131    1.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2610   -0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    1.2780    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.0405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -1.3885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000117

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PGAVKCOVUIYSFO-XVFCMESISA-N

> <FORMULA>
C9H15N2O15P3

> <MOLECULAR_WEIGHT>
484.1411

> <EXACT_MASS>
483.968527356

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.366862343799255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.3824051309999996

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5114754555632475

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952816790642988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628436077

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
85.18429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine 5'-triphosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
