Mrv1652309042000362D          

 37 39  0  0  0  0            999 V2000
 9996.7322 9997.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5234 9997.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0311 9999.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5531 9998.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7456 9999.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4604 9999.6859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9994.122310000.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3740 9999.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.047910000.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.872910000.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2856 9999.6880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.0012 9999.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.873110000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.698110000.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4284 9998.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.428410001.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8576 9999.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.144010002.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.712810002.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.857610000.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.551810000.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.837310000.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8373 9999.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5518 9999.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2663 9999.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.266310000.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.429110000.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.714610000.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7146 9999.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4291 9999.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1436 9999.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.143610000.5134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6453 9999.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9779 9999.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2328 9998.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0578 9998.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3127 9999.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24  4  2  0  0  0  0
 22  7  2  0  0  0  0
 27 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  1  0  0  0
 30 15  1  1  0  0  0
 27 16  1  6  0  0  0
 31 17  1  6  0  0  0
 32 20  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35  1  1  1  0  0  0
 34 25  1  6  0  0  0
 36  2  1  1  0  0  0
 37  3  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005033

> <DATABASE_NAME>
CDB

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1

> <INCHI_KEY>
HDYANYHVCAPMJV-GXNRKQDOSA-N

> <FORMULA>
C15H22N2O18P2

> <MOLECULAR_WEIGHT>
580.2853

> <EXACT_MASS>
580.034284934

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.964385283194744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-6-({[({[(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)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.676333540666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9123372974564385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.716401031397627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73201272403137

> <JCHEM_POLAR_SURFACE_AREA>
308.60999999999996

> <JCHEM_REFRACTIVITY>
106.32319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-galacturonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005033

> <GENERIC_NAME>
UDP-D-galacturonic acid

$$$$