10264356 -OEChem-12311722313D 38 38 0 1 0 0 0 0 0999 V2000 -3.3323 -0.1865 -0.5192 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -2.3917 0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.2252 -1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 0.9793 0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -0.0162 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 0.9769 0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2254 -0.0629 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -1.2487 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.0982 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.6304 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.0724 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 -0.1139 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -1.2744 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -0.6994 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -3.2348 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 -0.8268 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 3.0729 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -1.0062 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 0.2590 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 1.9944 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 2.0231 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 0.7155 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 1.3145 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -0.3906 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -2.2114 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 1.1885 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 0.0474 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -1.6630 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 0.0411 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -3.6802 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -4.0374 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -2.6804 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 0.1263 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -1.5806 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -1.1338 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 3.5056 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 2.5298 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 3.8853 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > DB13940 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCYCODJKXUJSAT-UHFFFAOYSA-N/SDF?record_type=3d > CCSC1=CC(OC)=C(CC(C)N)C=C1OC > InChI=1S/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3 > MCYCODJKXUJSAT-UHFFFAOYSA-N > C13H21NO2S > 255.38 > 255.129300094 > 3 > 38 > 29.148607922933525 > 1 > 1 > 0 > 1 > 1-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine > 2.90 > 2.370155079 > -2.98 > 0 > 1 > 1 > 9.91409899581225 > 44.480000000000004 > 74.1883 > 6 > 1 > 2.67e-01 g/l > 1-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine > 0 $$$$