CDK 1028232201 49 57 0 0 0 0 0 0 0 0999 V2000 2.6429 0.4786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 0.0262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7013 -1.3876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2543 -0.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -1.7274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -2.0536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2831 0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -1.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -2.5492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5828 -0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -3.2568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -2.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1413 -3.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -4.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -3.1038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3054 -3.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0789 -4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 -4.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -3.9256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.3963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -3.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -4.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7158 -5.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 -4.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -4.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -5.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -4.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -5.2405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4517 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -5.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -5.5635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -6.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -6.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 10 4 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 15 8 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 1 0 0 0 10 18 1 0 0 0 0 15 19 1 6 0 0 0 18 20 1 0 0 0 0 21 18 1 6 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 25 21 1 0 0 0 0 26 21 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 1 0 0 0 26 33 1 1 0 0 0 34 26 1 0 0 0 0 27 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 2 0 0 0 0 31 38 1 0 0 0 0 34 39 1 6 0 0 0 34 40 1 0 0 0 0 36 41 2 0 0 0 0 38 42 2 0 0 0 0 43 38 1 0 0 0 0 39 44 1 0 0 0 0 40 45 2 0 0 0 0 40 46 1 0 0 0 0 43 47 1 6 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 15 18 1 0 0 0 0 20 22 2 0 0 0 0 28 35 1 0 0 0 0 29 32 1 0 0 0 0 31 34 1 0 0 0 0 37 41 1 0 0 0 0 43 46 1 0 0 0 0 M END > CHEBI:198029 > Leptosin M1 > 2 > (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione > C33H36N6O8S2 > 708.810 > 708.20360 > 0 > S1S[C@@]23N([C@H]4NC=5C=CC=CC5C4([C@@H]2O)[C@]67C8=C(C=CC=C8)N[C@H]6N9C(=O)[C@H](CO)N(C([C@]9([C@H]7O)OC)=O)C)C([C@]1(N(C)C3=O)C(C)C)=O > InChI=1S/C33H36N6O8S2/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,49-48-32)27(45)37(32)4)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3/t20-,22-,23-,24-,25+,29-,30?,31-,32-,33-/m0/s1 > ZVARQDQPESZGQS-DOVISVJISA-N $$$$