Mrv0541 02241215202D
18 20 0 0 0 0 999 V2000
-2.3697 1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2869 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 -0.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -0.1766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 1.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 0.2544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 -1.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 13 1 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
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015575
> <DATABASE_NAME>
foodb
> <SMILES>
CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3
> <INCHI_KEY>
IVCVQRJWYKCARE-UHFFFAOYSA-N
> <FORMULA>
C12H12N2O2S2
> <MOLECULAR_WEIGHT>
280.366
> <EXACT_MASS>
280.034019018
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.756944242866986
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole
> <ALOGPS_LOGP>
1.50
> <JCHEM_LOGP>
1.446711901333333
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.0990334557019734
> <JCHEM_POLAR_SURFACE_AREA>
43.59
> <JCHEM_REFRACTIVITY>
76.66149999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfinyl-9-methoxy-4H-[1,3]thiazino[6,5-b]indole
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015575
> <GENERIC_NAME>
Sinalbin A
$$$$