4513 -OEChem-10051719183D 42 42 0 0 0 0 0 0 0999 V2000 0.2984 -2.2630 1.1070 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -1.2239 -0.2744 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 2.3178 -1.1210 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0777 0.9005 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 2.1664 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -0.3161 -0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.0113 0.7361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 1.0570 1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.1754 -1.1490 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3264 1.4060 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 0.0301 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -3.0761 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.6720 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -2.2936 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -2.1383 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -2.3341 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 2.6687 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 3.2656 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 0.0328 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 0.0954 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 1.2127 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 1.9218 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.3437 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -3.4195 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -3.9656 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 -2.7048 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -1.7947 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7473 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -3.3305 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 -3.3819 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.9487 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 3.2295 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 3.3322 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 1.8513 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 3.9621 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 3.8287 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 2.8848 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 1.7917 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -0.6348 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.3677 3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 2.1271 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 1.2882 2.6233 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 11 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > DB00585 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGXXNSQHWDMGGP-UHFFFAOYSA-N/SDF?record_type=3d > CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O > InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 > SGXXNSQHWDMGGP-UHFFFAOYSA-N > C12H21N5O2S2 > 331.45 > 331.113667284 > 6 > 42 > 35.54285423122338 > 1 > 2 > 0 > 1 > dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine > 0.70 > 0.7723133526666662 > -3.93 > 0 > 1 > 0 > 6.54377439339421 > 83.33 > 95.83799999999997 > 10 > 1 > 3.86e-02 g/l > dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine > 0 $$$$