11343137 -OEChem-04262408572D 98101 0 1 0 0 0 0 0999 V2000 3.9769 -0.3307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8937 -6.0282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 -0.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 3.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 5.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 6.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -1.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5856 5.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 5.3243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4358 1.0832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9358 1.9492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8536 2.3243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6946 0.1172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8536 3.3243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4444 1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7977 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 3.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 4.8243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1215 5.3243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1946 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 4.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4944 -1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 -1.9564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2555 4.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2248 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 4.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4072 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1376 -3.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0940 -4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9374 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 2.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0732 1.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3093 0.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5897 2.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 1.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 1.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3830 1.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 3.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 3.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 -1.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7773 -0.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 5.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1636 5.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2975 6.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7879 -2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 4.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -1.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5111 -2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7748 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9385 -0.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 5.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 6.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 6.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 5.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8572 -3.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -3.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 3.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 3.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 2.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 2.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4887 -4.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -5.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 5.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 4.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5427 -5.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 -4.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -6.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 49 1 0 0 0 0 2 98 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 19 4 1 1 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 25 6 1 1 0 0 0 6 67 1 0 0 0 0 26 7 1 1 0 0 0 7 36 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 40 2 0 0 0 0 12 45 1 0 0 0 0 12 50 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 66 1 0 0 0 0 14 27 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 30 15 1 6 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 6 0 0 0 17 18 1 0 0 0 0 17 51 1 1 0 0 0 18 20 1 0 0 0 0 18 22 1 1 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 1 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 31 35 2 0 0 0 0 31 69 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 41 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 42 2 0 0 0 0 37 80 1 0 0 0 0 38 45 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 47 1 0 0 0 0 41 44 2 0 0 0 0 41 84 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 44 48 1 0 0 0 0 45 46 2 0 0 0 0 46 87 1 0 0 0 0 47 49 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 M END > 11343137 > 1 > 1340 > 11 > 3 > 8 > AAADcfB/PABEAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABgSIAiXSWACCCAAhJkAIiAGOb4kPJjfFs7vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA== > [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate > (2S)-2-[(3-mercapto-1-oxopropyl)-methylamino]propanoic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester > [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate > [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate > [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate > (2S)-2-[3-mercaptopropanoyl(methyl)amino]propionic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester > InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1 > ANZJBCHSOXCCRQ-FKUXLPTCSA-N > 2.2 > 737.2748936 > C35H48ClN3O10S > 738.3 > CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O > C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O > 158 > 737.2748936 > 0 > 50 > 8 > 0 > 2 > 0 > 0 > 1 > -1 > 1 5 255 > 30 15 6 16 21 6 17 51 5 18 22 5 20 54 5 32 37 8 32 38 8 37 42 8 38 45 8 19 4 5 42 46 8 45 46 8 25 6 5 26 7 5 $$$$