9827968 -OEChem-11191917483D 63 66 0 0 0 0 0 0 0999 V2000 -1.7393 2.4924 -1.7515 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 1.4759 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 3.8568 -2.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -0.5665 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -5.1407 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 -1.8840 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -0.7040 -0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.8755 1.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -2.1295 1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -1.3707 1.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 1.5874 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 2.5946 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 2.7673 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 1.5091 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 3.8373 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 0.5099 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 3.7598 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 1.8812 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 0.6183 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 5.1148 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 1.8125 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.5179 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 2.7824 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 0.0377 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -1.8736 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 2.3020 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -0.4633 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 0.9297 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -1.3932 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -2.9417 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.9793 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -4.1040 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 -3.1414 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -4.2038 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -1.5067 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 -3.5614 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -6.2988 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 0.6013 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 4.6121 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 5.8634 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 4.9330 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 5.5497 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -0.7147 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 1.9668 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -0.1856 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 3.8531 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 2.9964 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 0.5664 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -2.8722 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 -1.1674 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 -3.2198 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -5.0762 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -2.1405 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -1.2987 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 -0.8959 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -2.2692 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -0.8710 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -4.0737 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -3.9433 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 -3.7486 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -7.0220 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -6.7722 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -6.0742 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 4 27 2 0 0 0 0 5 32 1 0 0 0 0 5 37 1 0 0 0 0 6 29 2 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 29 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > DB12137 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JFHROPTYMMSOLG-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC(NC2=C(C=NC3=C(C)C=C(C=C23)S(=O)(=O)C2=CC(=CC=C2)C(=O)N(C)C)C(N)=O)=C1 > InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) > JFHROPTYMMSOLG-UHFFFAOYSA-N > C27H26N4O5S > 518.584 > 518.162390652 > 7 > 63 > 53.85479080718844 > 1 > 2 > 0 > 0 > 6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide > 3.07 > 4.3300437343333344 > -5.33 > 1 > 4 > 0 > 17.766184715697413 > 13.750027203957794 > 5.440588019325497 > 131.69 > 141.45229999999998 > 7 > 0 > 2.43e-03 g/l > 2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron > 0 $$$$