53359074 -OEChem-05201910433D 64 68 0 1 0 0 0 0 0999 V2000 4.2043 -4.2865 1.7415 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0455 -0.9134 -1.8475 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 2.9632 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -1.8959 -2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 1.4987 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -2.2566 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 1.6990 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -4.4771 -0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3203 -0.2809 0.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -5.7363 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -0.0192 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 0.6452 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8248 2.0703 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 0.5768 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 0.7533 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 0.0379 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -1.4946 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 3.1349 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 1.7142 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -0.6345 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 2.3499 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 4.4556 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -0.6773 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 3.6687 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 0.5069 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 4.7208 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 0.5423 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -3.6268 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -0.2154 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 1.3340 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -0.1818 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 1.3678 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 0.6099 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5817 0.6463 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 -5.7743 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7811 -0.3169 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6790 -1.2672 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2960 -1.2408 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.1367 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 0.2987 -3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 0.9950 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -0.6841 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.2827 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 0.7196 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 1.7992 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -1.5482 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 1.5750 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 5.2817 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -1.8192 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 -1.6149 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 3.8756 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 5.7472 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.8352 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 1.9286 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.9872 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -6.6720 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1521 -0.6206 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1491 0.6967 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0144 -2.2650 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -1.2504 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9891 -1.0798 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 -2.2709 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9365 -0.9304 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3902 -1.2347 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 35 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 34 2 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 6 49 1 0 0 0 0 7 19 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 28 2 0 0 0 0 9 34 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 35 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 40 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 35 56 1 0 0 0 0 36 38 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > DB15023 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DZBKAUMYTFPJIS-QHCPKHFHSA-N/SDF?record_type=3d > CCN(C)C(=O)C1=CC=C(C=C1F)C1=NC2=C(C=C1)[C@H](C1=CC=CC=C1O2)C(C)(C)C(=O)NC1=NN=CS1 > InChI=1S/C28H26FN5O3S/c1-5-34(4)25(35)17-11-10-16(14-20(17)29)21-13-12-19-23(18-8-6-7-9-22(18)37-24(19)31-21)28(2,3)26(36)32-27-33-30-15-38-27/h6-15,23H,5H2,1-4H3,(H,32,33,36)/t23-/m0/s1 > DZBKAUMYTFPJIS-QHCPKHFHSA-N > C28H26FN5O3S > 531.61 > 531.174039054 > 5 > 64 > 55.77578788055562 > 0 > 1 > 0 > 0 > N-ethyl-2-fluoro-N-methyl-4-[(5S)-5-{1-methyl-1-[(1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-5H-chromeno[2,3-b]pyridin-2-yl]benzamide > 4.77 > 5.203388879666668 > -5.71 > 1 > 5 > -1 > 6.829657455250746 > 0.8845348991852013 > 97.31 > 145.7079 > 6 > 0 > 1.03e-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 $$$$