59990589 -OEChem-04192403262D 76 75 0 1 0 0 0 0 0999 V2000 8.8284 -4.8456 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 10.1990 -2.5062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 4.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 1.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.0276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6730 4.0276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5391 4.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9659 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.0958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4051 4.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3637 0.6780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0032 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 4.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 -0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 -1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0534 -3.8712 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 9.5596 -5.5276 0.0000 B 0 0 0 0 0 15 0 0 0 0 0 0 3.7940 2.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 3.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 4.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 4.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 1.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 0.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 2.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 2.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 3.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 3.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 2.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 5.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 6.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 5.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 0.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 2.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 2.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 5.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 1.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 0.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3619 1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 1.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5401 2.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 4.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 4.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 4.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 -0.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 0.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6575 -4.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 -3.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 11 3 1 1 0 0 0 3 61 1 0 0 0 0 14 4 1 1 0 0 0 4 62 1 0 0 0 0 5 13 2 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 7 23 2 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 1 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 1 0 0 0 12 39 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 1 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 33 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M CHG 1 35 -1 M END > 59990589 > 1 > 790 > 8 > 2 > 2 > AAADcfJ6OABAAAAAAAAAAAAAIAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8KBhCjgAiBUQIBgIFBagIQACUAAF4ACooAeI7uSvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > InChI=1S/C27H40NO5S.B.U/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21;;/h11,13,15,17,19,22-23,25,29,31H,5,8-10,12,14H2,1-4,6-7H3;;/q-1;;/b16-11-,18-13+;;/t17-,19+,22-,23-,25-;;/m0../s1 > GSPJVVKRLMCFIZ-BVUKLLJUSA-N > 739.32281 > C27H40BNO5SU- > 739.5 > [B].CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)[CH2-])C)C.[U] > [B].C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)[CH2-])/C)/C.[U] > 125 > 739.32281 > -1 > 36 > 5 > 0 > 2 > 0 > 0 > 3 > -1 > 1 35 6 1 36 6 > 1 5 255 > 10 18 5 12 20 5 2 33 8 2 34 8 25 29 5 11 3 5 32 33 8 14 4 5 8 32 8 8 34 8 $$$$