44556044 -OEChem-10051722353D 81 86 0 1 0 0 0 0 0999 V2000 -5.9924 0.9750 0.7859 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 -3.1113 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -2.8382 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 3.4027 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -2.7425 -0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7649 2.2031 0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3397 -0.0870 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -0.1216 0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -4.1045 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.3359 1.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9576 0.3099 -0.8230 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1720 2.5435 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 3.1588 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 3.6378 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 1.6296 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 4.0688 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 4.5462 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 5.1473 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.2541 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 2.0764 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 0.9536 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -0.6784 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -1.4767 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 3.3309 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 1.0314 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -2.0098 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -2.4250 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 2.2838 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -2.6412 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 3.4217 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 -0.2071 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -2.8067 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -3.1435 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -1.0190 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -2.3174 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 2.4284 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 -4.7051 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -4.5036 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 -3.9432 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 -0.7034 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -1.8938 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.5459 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 1.2859 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.9878 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 3.7418 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 2.3619 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 4.2622 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 3.1750 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 3.4671 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 4.5384 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 3.9709 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 5.3492 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 5.7393 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 5.8349 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -1.7471 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -1.4793 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 4.2380 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 0.1220 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -3.3481 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 4.3988 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 0.7520 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -3.8286 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -0.5805 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.7445 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -4.7147 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 0.6023 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -3.9871 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -4.2635 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -5.5850 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.7112 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5487 -4.5518 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -1.0868 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -0.2088 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 -2.4366 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -1.5879 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1032 -1.6907 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 -2.2970 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 -3.3130 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2205 1.8719 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 0.7505 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 1.9530 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 35 1 0 0 0 0 2 42 1 0 0 0 0 3 33 2 0 0 0 0 4 36 2 0 0 0 0 5 39 1 0 0 0 0 5 41 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 33 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 36 1 0 0 0 0 10 66 1 0 0 0 0 11 40 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 35 2 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > DB11822 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOBYJVFBFSLCTQ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C5C=C4N3CC(=CC2=C1)C(=O)N(C)CCOCCN(C)S(=O)(=O)NC5=O > InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) > UOBYJVFBFSLCTQ-UHFFFAOYSA-N > C32H38N4O6S > 606.74 > 606.251206134 > 7 > 81 > 66.27159013980074 > 1 > 1 > 0 > 0 > 28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20,22,24,26(28)-octaene-7,9,9,17-tetrone > 3.61 > 3.3639193910000014 > -5.21 > 0 > 6 > -1 > 4.157419003948764 > -0.39242029955193847 > 110.17999999999999 > 166.0856 > 2 > 0 > 3.71e-03 g/l > 28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20,22,24,26(28)-octaene-7,9,9,17-tetrone > 0 $$$$