Cytidine monophosphate.mol
  Mrv0541 02231218202D          

 21 22  0  0  0  0            999 V2000
   -1.5793   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7786    0.5111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3917    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.6827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3639    1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -0.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1112   -0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.4631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -0.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -0.7219    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.0074    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  6  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  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  2  0  0  0  0
 13 14  1  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 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03403

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-1.9165690650704232

> <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>
-2.893402418803893

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.255857057306618

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1524014196659484

> <JCHEM_PKA_STRONGEST_BASIC>
4.1946623161612715

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03403

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Monophosphate

> <SYNONYMS>
5'-CMP; CMP; Cytidine monophosphate; cytidylate; Cytidylic acid; pC

> <SALTS>
Cytidine 5'-Monophosphate Disodium Salt

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