137530033 -OEChem-09272320542D 77 82 0 1 0 0 0 0 0999 V2000 4.3361 4.0230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 -3.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 2.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0129 2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4007 0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 1.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6255 0.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4069 1.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.6220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6763 -1.1882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4538 -0.2132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4782 -1.1882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8941 -0.1866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7012 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -2.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 0.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6653 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -0.2132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9912 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -2.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0772 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 -0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 3.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5264 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1399 2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9174 3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0955 2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6505 4.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8286 2.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6060 3.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -0.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -1.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 -2.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 1.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -0.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 0.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -2.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 0.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 1.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 0.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 -2.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 -2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -1.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -1.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -4.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 1.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 -1.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 -1.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9460 -0.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 3.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 2.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 3.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2335 1.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 4.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4210 2.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0605 4.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 13 2 1 6 0 0 0 2 61 1 0 0 0 0 19 3 1 6 0 0 0 3 31 1 0 0 0 0 23 4 1 6 0 0 0 4 65 1 0 0 0 0 5 22 2 0 0 0 0 6 31 2 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 34 1 0 0 0 0 10 32 1 0 0 0 0 10 35 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 1 0 0 0 15 21 1 0 0 0 0 15 26 1 6 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 6 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 1 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 137530033 > 1 > 1190 > 7 > 2 > 5 > AAADcfB7OAAEAAAAAAAAAAAAAAAAAeIAAAAwYIAABgAAAGDBAAAAHgIICAAAD1/hkEYzyIMABgCIAqTSWAKCAAAhAgAeiAFIZYjIMDLAkZGGYAhthyJIyCfa/P7PgAAAAAAAAACAAAYAADAAAIQADAAAAA== > [(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate > 2-chloroacetic acid [(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] ester > [(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate > [(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate > [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[1,3-bis(oxidanylidene)-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-6,10,13-trimethyl-3,5-bis(oxidanyl)-4-oxidanylidene-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloranylethanoate > 2-chloroacetic acid [(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-diketo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-4-keto-6,10,13-trimethyl-7-tricyclo[4.4.3.01,5]tridecanyl] ester > InChI=1S/C30H36ClN3O7/c1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20/h4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3/t17-,18+,21-,22+,23-,28+,29+,30-/m1/s1 > LLYJISDUHFXOHK-GOCONZMPSA-N > 3.2 > 585.2241782 > C30H36ClN3O7 > 586.1 > CC1CCC23CC(C(=O)C2(C1(C(CC(C3C)C4=CCN5C(=O)N(C(=O)N5C4)C6=CC=CC=C6)OC(=O)CCl)C)O)O > C[C@@H]1CC[C@@]23C[C@@H](C(=O)[C@]2([C@@]1([C@@H](C[C@H]([C@@H]3C)C4=CCN5C(=O)N(C(=O)N5C4)C6=CC=CC=C6)OC(=O)CCl)C)O)O > 128 > 585.2241782 > 0 > 41 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 35 8 11 34 8 11 35 8 12 18 5 14 25 5 15 26 6 16 27 6 13 2 6 21 28 5 19 3 6 36 37 8 36 38 8 37 39 8 38 40 8 39 41 8 23 4 6 40 41 8 9 10 8 9 34 8 $$$$