14009404 -OEChem-05201911223D 86 87 0 0 0 0 0 0 0999 V2000 -3.5424 -0.7609 -1.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 2.7450 2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -1.3650 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -4.6049 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 -4.6981 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 -0.1342 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -0.3523 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 -1.7772 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -2.6787 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 3.3363 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -3.7214 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 2.0759 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 3.5154 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -3.3850 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 0.5380 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 -2.6741 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 1.1519 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 1.4108 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 0.0368 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 2.3257 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 2.2970 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 1.9344 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.3824 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 1.0493 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.0679 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 -4.1093 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.9758 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -0.0605 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 0.2587 2.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 1.7968 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 3.6304 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 3.3613 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 3.0964 -2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 4.0122 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 -1.3172 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -2.3376 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 -3.5727 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -2.3135 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -1.4044 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -1.2546 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -4.2534 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -5.6134 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -5.4094 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -5.1336 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -0.2748 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.0776 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -1.8898 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 -2.0910 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 4.2010 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 3.3752 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 4.4720 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 3.6023 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -2.9839 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 1.3397 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.4508 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 1.5366 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 1.3220 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 0.6604 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -2.3031 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -4.0200 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -3.1537 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 -5.1767 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -3.5461 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -3.9654 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.7408 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 2.9289 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 1.2143 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 0.2937 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 -0.2740 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 0.8536 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0183 0.5241 3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 -0.7887 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 1.1007 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 4.3633 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 3.7770 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 4.1880 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 2.9340 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 3.3931 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 5.0234 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3499 -1.3775 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8588 -3.5475 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -4.4646 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 -3.6672 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -2.5122 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -1.3652 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -3.0947 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 23 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 55 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 30 2 0 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 35 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 33 1 0 0 0 0 30 73 1 0 0 0 0 31 34 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 34 2 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 35 36 2 0 0 0 0 35 80 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 M END > DB15381 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HYPYXGZDOYTYDR-HAJWAVTHSA-N/SDF?record_type=3d > CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O > InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+ > HYPYXGZDOYTYDR-HAJWAVTHSA-N > C36H48O2 > 512.778 > 512.365430786 > 2 > 86 > 64.90460407605781 > 0 > 0 > 0 > 0 > 2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-dihydronaphthalene-1,4-dione > 8.19 > 10.139421639333332 > -6.19 > 0 > 2 > 0 > -7.224343414413889 > 34.14 > 169.30939999999998 > 14 > 0 > 3.28e-04 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 $$$$