10972974 -OEChem-10051720413D 66 67 0 1 0 0 0 0 0999 V2000 -2.3765 -2.1093 -1.4430 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 0.9831 2.3892 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 2.5347 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 0.2333 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 -2.9014 -1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 0.4451 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -0.8275 0.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -2.2699 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 0.5238 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1293 1.7235 -0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4869 0.9862 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -0.3894 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 1.2803 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 1.6320 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -1.6837 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -2.0596 0.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7181 1.2535 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -1.6054 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 3.6649 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -0.6103 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -2.9849 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.9484 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 0.2323 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7020 1.5681 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 1.6558 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -2.3476 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -0.3568 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -1.2194 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 -0.8073 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6881 0.4465 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 0.3057 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0959 0.9855 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4099 2.6665 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -0.0165 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 2.3366 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 1.6288 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 0.1293 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4588 1.5535 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.6533 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 2.2677 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -2.7093 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -2.3580 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 4.1765 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 3.4017 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 4.3692 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -3.3759 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -3.8347 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.4403 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -0.1991 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7097 2.0422 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 2.2857 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 -1.2989 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 -0.4810 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 0.3261 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.1955 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 -1.5459 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8927 -0.3064 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.0396 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1562 0.4929 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3573 0.2468 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8570 1.7729 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 3.1380 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1707 3.4533 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4078 2.2737 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -2.6796 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -1.8101 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 6 23 2 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 26 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 26 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 29 2 0 0 0 0 22 49 1 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > DB04741 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XKTFQMCPGMTBMD-FYHMSGCOSA-N/SDF?record_type=3d > CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O > InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1 > XKTFQMCPGMTBMD-FYHMSGCOSA-N > C25H33N3O3S2 > 487.678 > 487.196333317 > 5 > 66 > 9.071720169283465e-07 > 55.00961711500612 > 1 > 1 > 0 > 0 > (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienamide > 5.38 > 4.964887877666666 > -5.51 > 0 > 0 > 2 > 0 > 15.91321438478969 > 0.9689436655188115 > 87.33000000000001 > 149.96790000000001 > 12 > 1 > 1.49e-03 g/l > tetrahydrofolic acid > 0 $$$$