1604 -OEChem-10051719583D 37 39 0 1 0 0 0 0 0999 V2000 -0.1313 -0.6398 0.6094 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -1.0365 0.6395 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 -0.3405 0.0292 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -0.7851 2.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -1.7527 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 0.8825 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -1.2152 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 -1.1570 -1.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 0.7386 0.1269 N 0 0 1 0 0 0 0 0 0 0 0 0 5.7953 -1.2541 -1.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 1.3913 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 2.0245 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 1.0496 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -0.0939 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 1.1516 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 0.5537 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.0852 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -0.2211 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 1.1507 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -0.4004 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 0.9714 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 0.1958 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 -1.2988 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.1797 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 0.6506 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 2.8342 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 2.4724 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 1.9655 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -0.6887 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 1.7560 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 1.4361 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 0.0979 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 -0.7479 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -1.9583 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 -0.3361 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 -1.8152 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0787 -1.9308 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > DB02602 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICIXQGGQPKFQRL-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1)N1CCC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O > InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17) > ICIXQGGQPKFQRL-UHFFFAOYSA-N > C13H14N2O5S3 > 374.456 > 374.006483638 > 5 > 37 > -0.06225985071192198 > 36.24898066138042 > 1 > 1 > 0 > 1 > 2-(3-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide > 1.17 > 1.2852690723333333 > -3.26 > 0 > 0 > 3 > 0 > 8.177874435700636 > -4.830237520152238 > 106.77 > 85.14319999999998 > 3 > 1 > 2.06e-01 g/l > biotin > 0 $$$$