Mrv0541 02231218172D          

 16 17  0  0  1  0            999 V2000
   -0.2649   -0.0103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5196    0.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3455   -0.7743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9098   -0.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02594

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
CKTSBUTUHBMZGZ-SHYZEUOFSA-N

> <FORMULA>
C9H13N3O4

> <MOLECULAR_WEIGHT>
227.2172

> <EXACT_MASS>
227.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0021610869881286245

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64578911898849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8968792213333328

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787535142901989

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894899521428973

> <JCHEM_PKA_STRONGEST_BASIC>
4.335640723461436

> <JCHEM_POLAR_SURFACE_AREA>
108.38

> <JCHEM_REFRACTIVITY>
53.0341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02594

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01140

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
2'-Deoxycytidine

> <SYNONYMS>
1-(2-deoxy-.beta.-d-ribofuranosyl)cytosine; 4-amino-1-(2-deoxy-.beta.-d-erythro-pentofuranosyl)-2(1h)-pyrimidinone; dC; dCYD; Deoxyribose cytidine

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