Cytosine.mol
Mrv1652305271900072D
8 8 0 0 0 0 999 V2000
0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
1 8 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB00651
> <DATABASE_NAME>
YMDB
> <SMILES>
NC1=CC=NC(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
> <INCHI_KEY>
OPTASPLRGRRNAP-UHFFFAOYSA-N
> <FORMULA>
C4H5N3O
> <MOLECULAR_WEIGHT>
111.102
> <EXACT_MASS>
111.043261797
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
9.883975778125984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-1,2-dihydropyrimidin-2-one
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-1.1476057916666667
> <ALOGPS_LOGS>
-0.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.82715733969699
> <JCHEM_PKA_STRONGEST_BASIC>
-0.05985282344880383
> <JCHEM_POLAR_SURFACE_AREA>
67.48
> <JCHEM_REFRACTIVITY>
38.0148
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.09e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2(1H)-pyrimidinone, 6-amino-
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00651
> <GENERIC_NAME>
Cytosine
> <SYNONYMS>
4-Amino-2-hydroxypyrimidine; 4-Amino-2-oxo-1,2-dihydropyrimidine; 4-Amino-2(1H)-pyrimidinone; 4-Aminouracil; Cytosine; Cytosinimine
$$$$