Mrv1652308122017352D          

 21 22  0  0  0  0            999 V2000
 9999.142810001.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510001.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4054 9999.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.120010000.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8367 9999.6744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.4236 9998.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.553410000.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2519 9998.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.918210000.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4865 9998.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.918210000.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2037 9999.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2037 9998.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9182 9998.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6327 9998.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6327 9999.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0221 9999.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.354710000.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.609610000.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.434610000.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.689510000.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19  1  1  6  0  0  0
 21  3  1  1  0  0  0
 20  2  1  6  0  0  0
 18 16  1  1  0  0  0
 11  9  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030736

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
IERHLVCPSMICTF-XVFCMESISA-N

> <FORMULA>
C9H14N3O8P

> <MOLECULAR_WEIGHT>
323.1965

> <EXACT_MASS>
323.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90371152495837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.1532002531788748

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.25132029166282

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2475570725319463

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1523566621246245

> <JCHEM_POLAR_SURFACE_AREA>
175.13999999999996

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytidine monophosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030736

> <GENERIC_NAME>
CMP

$$$$