89 95 0 0 0 0 0 0 0 0999 V2000 40.2314 -22.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6237 -22.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3199 -21.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6237 -20.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2314 -20.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5352 -21.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0479 -23.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7947 -22.8738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 36.8201 -23.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5162 -25.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9086 -24.8231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8073 -23.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9465 -24.8231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.3389 -25.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0351 -23.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.1300 -22.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9077 -26.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2791 -26.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0959 -27.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.6605 -28.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0677 -28.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8694 -29.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4654 -29.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9475 -26.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5761 -26.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7592 -27.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1946 -28.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7874 -28.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9857 -29.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3897 -29.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4251 -31.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9803 -27.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2067 -30.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8356 -30.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2734 -31.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9124 -31.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7647 -33.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0344 -33.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9668 -32.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4300 -31.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6127 -32.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2549 -32.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.1755 -33.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5020 -34.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4082 -35.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6418 -35.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.4979 -33.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1173 -37.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7967 -37.4771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.1763 -37.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7742 -36.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4324 -36.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0548 -35.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3133 -36.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1970 -37.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6263 -38.3159 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40.0078 -38.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8871 -36.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8509 -37.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8314 -35.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0927 -35.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0772 -36.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4462 -21.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5483 -33.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5146 -37.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5610 -32.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3299 -19.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7123 -19.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4093 -17.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8017 -17.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4986 -16.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.8910 -16.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5880 -15.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9804 -15.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6774 -14.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0697 -14.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7667 -13.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6509 -17.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7227 -16.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5056 -19.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5738 -17.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8890 -14.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.9872 -13.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7701 -15.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8843 -39.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6232 -29.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6234 -28.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8334 -27.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4085 -27.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 7 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 7 11 2 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 12 16 2 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 10 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 28 32 2 0 0 0 28 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 35 39 2 0 0 0 22 40 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 44 45 2 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 43 47 2 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 52 54 1 0 0 0 54 55 2 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 52 57 2 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 60 61 1 0 0 0 61 62 2 0 0 0 38 61 1 0 0 0 16 63 1 0 0 0 37 64 1 0 0 0 59 65 1 0 0 0 47 66 1 0 0 0 4 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 67 78 2 0 0 0 69 79 2 0 0 0 70 80 2 0 0 0 72 81 2 0 0 0 73 82 2 0 0 0 75 83 2 0 0 0 76 84 2 0 0 0 50 85 1 0 0 0 34 86 2 0 0 0 86 87 1 0 0 0 87 88 1 0 0 0 87 89 1 0 0 0 M END > CHEBI:80069 > Methylsulfomycin I > 2 > C55H54N16O16S2 > 1259.24500 > 1258.33451 > 0 > COC1NC(=O)c2nc(oc2C)\C(NC(=O)C(NC(=O)c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)NC(=O)C(=C)NC(=O)c2nc(oc2C)\C(NC(=O)c2csc1n2)=C\C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C(C)O)=C\C(C)O > InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16- > AGPXPIZWMMLJPG-CBZXLTCLSA-N > C15741 $$$$