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>
YMDB00406
> <DATABASE_NAME>
YMDB
> <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
> <YMDB_ID>
YMDB00406
> <GENERIC_NAME>
Cytidine monophosphate
> <SYNONYMS>
5'-CMP; 5Cytidylate; 5Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid
$$$$