Mrv0541 02231220312D          

 20 21  0  0  1  0            999 V2000
   18.0922   -8.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9726   -8.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   -9.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1427   -9.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9958   -7.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8538   -4.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247   -7.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7103   -5.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247   -4.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573   -8.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0122   -9.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4247   -7.9830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8372   -9.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3222   -9.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7103   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392   -5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247   -5.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392   -3.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
 12  7  1  6  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005923

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1

> <INCHI_KEY>
NIDVTARKFBZMOT-PEBGCTIMSA-N

> <FORMULA>
C11H15N3O6

> <MOLECULAR_WEIGHT>
285.2533

> <EXACT_MASS>
285.096085227

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15696103091095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.866075645333333

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.218055184686406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.465815760482243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9784164756293983

> <JCHEM_POLAR_SURFACE_AREA>
131.69

> <JCHEM_REFRACTIVITY>
63.98860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-acetylcytidine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005923

> <GENERIC_NAME>
N4-Acetylcytidine

> <SYNONYMS>
4-Acetyl-1-(beta-D-ribofuranosyl)cytosine; 4-Acetyl-1-(beta-delta-ribofuranosyl)cytosine; 4-Acetylcytidine; N-4-Acetylcytidine; n-acetyl-Cytidine; N-acetylcytidine

$$$$