72188743 -OEChem-05201910363D 62 67 0 0 0 0 0 0 0999 V2000 -3.8622 -2.4307 0.7398 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 5.2554 -0.3016 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -2.7499 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 1.4262 1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0692 -1.7215 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1184 -4.7205 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 2.5680 -1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -3.7208 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -1.7201 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 2.7347 0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -4.6417 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 2.0719 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -0.7437 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -1.9804 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -2.0114 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 0.1919 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -0.7752 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -2.4811 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -2.3588 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.1600 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 -1.4131 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -3.7295 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 2.5533 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -2.5141 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 3.3774 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 3.3312 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 3.6261 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 4.7436 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 2.7614 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 2.0332 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 4.3443 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -4.0845 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 1.7483 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 4.0594 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 2.4657 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3139 -3.0141 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 1.9645 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8212 1.7448 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 -6.0304 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 0.0109 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -3.3448 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 0.5467 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -4.5784 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 2.2716 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 3.1374 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 5.4452 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 1.2294 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 5.3677 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.7342 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 4.8547 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 -3.0897 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 -3.1411 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -3.8089 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 2.6453 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 2.2070 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 0.9374 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3668 2.4202 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2092 1.8518 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9587 0.7108 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 -6.4536 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 -6.6756 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -6.0117 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 32 1 0 0 0 0 6 39 1 0 0 0 0 7 35 2 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 24 2 0 0 0 0 10 25 1 0 0 0 0 10 27 2 0 0 0 0 11 32 2 0 0 0 0 12 35 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 46 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 47 1 0 0 0 0 31 34 2 0 0 0 0 31 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 M END > DB14942 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KEEBLYWBELVGPQ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=NN2C=C(N=C2S1)C1=CC2=C(O1)C=C(OC)C=C2OCC1=CSC(=N1)C1=CC=C(C=C1)C(=O)N(C)C > InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3 > KEEBLYWBELVGPQ-UHFFFAOYSA-N > C27H23N5O5S2 > 561.63 > 561.114061209 > 7 > 62 > 60.17413547451494 > 1 > 0 > 0 > 0 > 4-(4-{[(6-methoxy-2-{2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl}-1-benzofuran-4-yl)oxy]methyl}-1,3-thiazol-2-yl)-N,N-dimethylbenzamide > 4.90 > 4.893634076333335 > -4.27 > 1 > 6 > 0 > 2.1129099467023784 > 104.22000000000001 > 177.22699999999995 > 8 > 0 > 3.00e-02 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 $$$$