70238693 -OEChem-04262404182D 60 64 0 1 0 0 0 0 0999 V2000 8.4378 -3.1115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -3.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 0.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 1.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 2.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 3.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.7567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9980 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -2.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -0.2084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8604 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 0.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5358 -1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 -3.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5611 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1597 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5451 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5201 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8148 0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7389 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -2.1344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -2.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -3.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -1.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -1.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -2.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 -2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -3.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -2.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -0.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -0.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -0.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 0.5939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 1.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 -1.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 1.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 1.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7265 -3.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9418 -0.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4193 0.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 3.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 3.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 3.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 3.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 29 1 0 0 0 0 7 60 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 6 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 1 0 0 0 20 25 2 0 0 0 0 21 24 1 1 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 70238693 > 1 > 788 > 7 > 1 > 4 > AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8aIEABYAAAACxQAAAHgIACAAADj7hmCYyzoMABgCIAiXSWAKCCAAhJQAIiAFPzogPJzbFs5+HeCrn5hHa6Af30PMPAABBIQAKUAAAAIJCABSgAAAAAAAAAA== > 2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid > 2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid > 2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid > 2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid > 2-[(2R,10S,12R)-2-tert-butyl-7-chloranyl-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxidanylidene-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]ethanoic acid > 2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-keto-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid > InChI=1S/C25H26ClNO7/c1-25(2,3)19-12-33-17-10-13(26)9-15-21(17)27(19)24(30)18(11-20(28)29)34-22(15)14-5-4-6-16-23(14)32-8-7-31-16/h4-6,9-10,18-19,22H,7-8,11-12H2,1-3H3,(H,28,29)/t18-,19+,22-/m1/s1 > RRTOXDYODHTDBV-XQBPLPMBSA-N > 3.8 > 487.1397799 > C25H26ClNO7 > 487.9 > CC(C)(C)C1COC2=CC(=CC3=C2N1C(=O)C(OC3C4=C5C(=CC=C4)OCCO5)CC(=O)O)Cl > CC(C)(C)[C@@H]1COC2=CC(=CC3=C2N1C(=O)[C@H](O[C@@H]3C4=C5C(=CC=C4)OCCO5)CC(=O)O)Cl > 94.5 > 487.1397799 > 0 > 34 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 35 6 13 17 8 13 20 8 17 22 8 19 47 5 20 25 8 21 24 5 22 26 8 23 27 8 23 28 8 25 26 8 27 30 8 28 31 8 30 32 8 31 32 8 $$$$