Cytidine.mol
  Mrv1718011041807042D          

 17 18  0  0  0  0            999 V2000
   -0.2773    0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.3046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9447   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6898   -1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1351   -1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1747   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1  2  1  0  0  0  0
  2 13  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  3  6  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 16  1  1  0  0  0
 10 11  1  0  0  0  0
 11 14  1  6  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02097

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <FORMULA>
C9H13N3O5

> <MOLECULAR_WEIGHT>
243.2166

> <EXACT_MASS>
243.085520541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.396851839019853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.7975172843333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933688762534228

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240841265385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5977883895486946

> <JCHEM_POLAR_SURFACE_AREA>
128.60999999999999

> <JCHEM_REFRACTIVITY>
54.544799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02097

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine

> <SYNONYMS>
1-beta-D-Ribofuranosylcytosine; 1β-D-ribofuranosylcytosine; 4-amino-1-β-D-ribofuranosylpyrimidin-2(1H)-one; 4-amino-1β-D-ribofuranosyl-2(1H)-pyrimidinone; Citidina; Cytidin; Cytosine riboside; Zytidin

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