Mrv0541 02241219542D
5 5 0 0 0 0 999 V2000
0.1971 0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 0.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338150
> <DATABASE_NAME>
NP-MRD
> <SMILES>
S1C=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
> <INCHI_KEY>
FZWLAAWBMGSTSO-UHFFFAOYSA-N
> <FORMULA>
C3H3NS
> <MOLECULAR_WEIGHT>
85.128
> <EXACT_MASS>
84.998619791
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
7.925727956167784
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-thiazole
> <ALOGPS_LOGP>
0.89
> <JCHEM_LOGP>
0.6320385963333333
> <ALOGPS_LOGS>
-1.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.892964144570153
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
21.266399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
thiazole
> <JCHEM_VEBER_RULE>
1
$$$$