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>
FDB023789
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB023789
> <GENERIC_NAME>
N4-Acetylcytidine
$$$$