Mrv1652311162200022D
17 19 0 0 0 0 999 V2000
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -0.2549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 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 0.0000 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 2 0 0 0 0
8 9 1 0 0 0 0
3 9 1 0 0 0 0
2 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
10 15 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
4 16 1 0 0 0 0
16 17 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331119
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=NSC2=C1C(=O)C1=C(C=CC=C1)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3
> <INCHI_KEY>
CCCMMLCIAHLDEX-UHFFFAOYSA-N
> <FORMULA>
C12H7NO3S
> <MOLECULAR_WEIGHT>
245.25
> <EXACT_MASS>
245.014664263
$$$$