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TZL
-OEChem-01192416303D
20 20 0 1 0 0 0 0 0999 V2000
20.5270 17.8190 30.3170 S 0 0 0 0 0 0 0 0 0 0 0 0
22.1400 17.7450 30.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1810 18.8060 31.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9280 19.4990 32.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8100 19.2370 31.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1970 16.8980 30.3430 C 0 0 1 0 0 0 0 0 0 0 0 0
23.8880 17.6840 29.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3010 17.2410 28.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1760 16.3180 31.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8490 20.0570 33.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8760 19.8240 31.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6760 16.0150 29.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2420 17.6920 28.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8930 18.7680 29.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8060 17.8150 28.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9460 17.2320 29.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2950 16.1560 28.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9620 15.6880 30.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6410 17.1210 31.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6490 15.7450 32.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 2 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
M END
> <OPENEYE_ISO_SMILES>
CC[C@@H](C)c1nccs1
> <OPENEYE_INCHI>
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
> <OPENEYE_INCHIKEY>
MHJSWOZJMPIGJQ-ZCFIWIBFSA-N
> <FORMULA>
C7H11NS
$$$$
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