Mrv0541 05061312322D
8 8 0 0 0 0 999 V2000
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
6 3 1 0 0 0 0
6 5 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
8 5 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337692
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCOC1=NC=CS1
> <INCHI_IDENTIFIER>
InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
> <INCHI_KEY>
NDUWJHRKDYXRAD-UHFFFAOYSA-N
> <FORMULA>
C5H7NOS
> <MOLECULAR_WEIGHT>
129.18
> <EXACT_MASS>
129.024834541
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
13.03232687568015
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethoxy-1,3-thiazole
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
1.515425290333333
> <ALOGPS_LOGS>
-1.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
0.47036224566080687
> <JCHEM_POLAR_SURFACE_AREA>
22.12
> <JCHEM_REFRACTIVITY>
31.9515
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-1,3-thiazole
> <JCHEM_VEBER_RULE>
1
$$$$