57775240 -OEChem-05201910543D 60 62 0 0 0 0 0 0 0999 V2000 8.0853 -0.2963 0.0587 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 3.0142 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7727 -0.2182 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 -4.6053 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3903 -0.5796 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 1.0608 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -1.3701 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -2.3760 -0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -1.3629 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 3.5659 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 2.1466 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 3.4937 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 4.3318 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 4.4025 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.9411 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 1.0573 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 -0.2377 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.6462 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -0.4431 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 0.4041 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 -1.2254 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -2.6070 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.3622 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 3.0590 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -0.6213 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 -3.6963 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 -3.6222 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 0.2337 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -1.7213 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 -1.1119 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 -0.0116 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -1.9668 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1005 -0.9216 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 4.6163 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 3.8843 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 4.6370 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 5.3642 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 3.7275 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 5.2632 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 2.9739 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 3.0425 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 4.5062 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 1.1751 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -1.4399 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 0.8946 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -2.6788 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -0.8509 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 4.0960 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 2.7730 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 2.4437 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 -2.2918 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 -4.6353 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 1.1115 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -2.3986 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 0.6585 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -2.8265 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -2.3597 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 -0.3647 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 -0.7672 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3639 -1.9808 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 21 2 0 0 0 0 4 27 2 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 51 1 0 0 0 0 9 30 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 34 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > DB15156 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMZSTQYSBYEENY-RMKNXTFCSA-N/SDF?record_type=3d > COC1=C(\C=C\C2=CC=C(NS(C)(=O)=O)C=C2)C=C(C=C1C(C)(C)C)N1C=CC(=O)NC1=O > InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+ > XMZSTQYSBYEENY-RMKNXTFCSA-N > C24H27N3O5S > 469.56 > 469.167142155 > 5 > 60 > 50.6428496516516 > 1 > 2 > 0 > 1 > N-{4-[(1E)-2-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl}methanesulfonamide > 4.02 > 3.126708736999999 > -5.66 > 1 > 3 > 0 > 10.000948571473259 > 9.147443911505508 > -4.824548613966688 > 104.81 > 127.91069999999999 > 6 > 1 > 1.04e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$