10206 -OEChem-07152212003D 83 90 0 1 0 0 0 0 0999 V2000 -1.1928 -0.3734 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -1.1688 2.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -0.9625 3.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -3.0769 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 3.2441 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 4.1949 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 1.1298 -2.2448 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0765 -3.3539 -1.0531 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4252 1.0702 -1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4353 0.3689 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -2.1036 -0.6922 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6087 0.4409 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 0.5759 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 0.9938 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -2.3598 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 2.5550 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -4.4336 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -3.6525 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -4.8310 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 -0.2678 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -1.3995 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 0.0002 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -0.6563 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -1.2989 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 0.5901 -3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -1.5021 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -0.5238 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 2.7665 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -3.8621 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 -3.1856 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 0.0963 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -2.7932 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.6003 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 3.1127 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -1.3708 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 0.9848 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.6097 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 2.3531 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 2.7564 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 3.2634 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 3.0635 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 1.9832 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 2.8592 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -3.3750 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 4.9381 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 0.5424 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 -1.4354 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -0.5211 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8093 0.9355 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7447 0.5898 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 2.0844 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 3.1141 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 3.0405 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 -4.1376 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -5.3205 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -5.4634 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -5.4269 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -1.7838 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -1.6032 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 0.0734 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -0.2983 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 -0.4824 -3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 1.1070 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 0.7449 -4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -4.8690 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.3578 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -4.0845 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -3.0095 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 2.3407 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 3.2534 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -0.7982 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -2.4352 3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 0.6090 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 -0.0601 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 2.6319 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 3.5244 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 2.3604 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -2.5479 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -3.5168 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -4.2972 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 5.9874 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 4.5803 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 4.8659 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 35 1 0 0 0 0 3 27 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 44 1 0 0 0 0 5 38 1 0 0 0 0 5 41 1 0 0 0 0 6 43 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 28 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 29 2 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 21 31 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 32 2 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 33 39 1 0 0 0 0 33 69 1 0 0 0 0 34 40 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 M END > DB16824 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YVPXVXANRNDGTA-WDYNHAJCSA-N/SDF?record_type=3d > [H][C@@]12CC3=CC(OC4=CC=C(C[C@]5([H])N(C)CCC6=C5C(OC5=CC1=C(CCN2C)C=C5OC)=C1OCOC1=C6)C=C4)=C(OC)C=C3 > InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 > YVPXVXANRNDGTA-WDYNHAJCSA-N > C37H38N2O6 > 606.719 > 606.272986952 > 6 > 83 > 1.7009460549360529 > 65.99830132215543 > 0 > 0 > 0 > 0 > (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3,8,10(39),16,18,21,23,25(36),31(35),32,37-dodecaene > 5.31 > 6.416838633666666 > -5.10 > 0 > 2 > 8 > 2 > 8.142673700348528 > 61.860000000000014 > 172.95509999999993 > 2 > 0 > 4.83e-03 g/l > 5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole > 0 $$$$