6918574 -OEChem-05082422062D 123129 0 1 0 0 0 0 0999 V2000 11.0402 2.2465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -6.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 -4.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 -2.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3371 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -0.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8134 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9189 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 -5.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7559 -2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6941 1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3331 1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5907 4.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 0.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 3.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5566 4.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -3.5934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5830 -3.2107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6588 -4.6239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4308 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8373 -5.2643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8134 -2.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2003 -2.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7470 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -1.3629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3079 -5.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2118 -0.5819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2486 -0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5416 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -1.2394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0211 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9572 -5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9068 -4.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3671 1.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4843 -5.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9030 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 2.7641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0579 -6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4767 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0541 -6.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8154 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7814 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4885 3.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2637 5.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 4.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 -3.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0086 -2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -5.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -3.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 -4.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -4.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -5.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -0.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -5.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -5.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -2.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -3.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -3.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8611 -2.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0412 -1.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3273 -0.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8889 0.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1295 -0.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 -1.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1404 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3811 -0.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -1.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1234 -1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 0.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -0.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -1.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -5.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -6.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7476 -6.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 0.7547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 0.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 1.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 1.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8056 2.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8666 -5.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1650 -3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 2.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 -6.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0943 -5.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4098 -6.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 2.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0873 3.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1032 5.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6680 5.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 6.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 6.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 6.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 5.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 4.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 4.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2236 5.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 6.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 55 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 20 3 1 1 0 0 0 3 40 1 0 0 0 0 4 24 1 0 0 0 0 4 37 1 0 0 0 0 21 5 1 1 0 0 0 5 41 1 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 23 7 1 6 0 0 0 7 88 1 0 0 0 0 33 8 1 1 0 0 0 8 43 1 0 0 0 0 9 40 2 0 0 0 0 10 41 2 0 0 0 0 11 43 2 0 0 0 0 47 12 1 1 0 0 0 12109 1 0 0 0 0 13 56 1 0 0 0 0 13 60 1 0 0 0 0 14 56 2 0 0 0 0 15 39 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 50 16 1 1 0 0 0 16 56 1 0 0 0 0 16111 1 0 0 0 0 17 54 1 0 0 0 0 17 58 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 64 1 1 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 6 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 65 1 0 0 0 0 22 27 1 0 0 0 0 22 66 1 1 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 24 67 1 1 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 30 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 1 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 34 2 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 80 1 0 0 0 0 34 38 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 39 1 6 0 0 0 37 87 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 42 1 0 0 0 0 41 44 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 47 1 0 0 0 0 44 48 2 0 0 0 0 44 49 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47 50 1 0 0 0 0 47103 1 0 0 0 0 48 51 1 0 0 0 0 48104 1 0 0 0 0 49 52 2 0 0 0 0 49105 1 0 0 0 0 50 54 1 0 0 0 0 50106 1 0 0 0 0 51 53 2 0 0 0 0 51107 1 0 0 0 0 52 53 1 0 0 0 0 52108 1 0 0 0 0 53110 1 0 0 0 0 54 55 2 0 0 0 0 55 57 1 0 0 0 0 57 59 2 0 0 0 0 57112 1 0 0 0 0 58 59 1 0 0 0 0 58113 1 0 0 0 0 59114 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 61115 1 0 0 0 0 61116 1 0 0 0 0 61117 1 0 0 0 0 62118 1 0 0 0 0 62119 1 0 0 0 0 62120 1 0 0 0 0 63121 1 0 0 0 0 63122 1 0 0 0 0 63123 1 0 0 0 0 M END > 6918574 > 1 > 1780 > 16 > 3 > 15 > AAADcfB/PQAAAAAAAAAAAAAAAABIASAAAAA8YIEAAAAaIACBwAAAHwAQCAAAD3zxng8+iJPIFgCoAzT3XAKCgCA1AiAI2KF4bNkbdvrAtZm/cQhn1gHf6Yf86PyPgAAAAAAAAABAAAYAADCAAAAAAAAAAA== > [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetoxy-18-[(2R,3S)-3-(tert-butoxycarbonylamino)-3-(3-fluoro-2-pyridyl)-2-hydroxy-propanoyl]oxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate > benzoic acid [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropoxy]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]eicos-1(19)-en-15-yl] ester > [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate > [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate > [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoranylpyridin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-propanoyl]oxy-7,19,20,20-tetramethyl-16-oxidanyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate > benzoic acid [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetoxy-18-[(2R,3S)-3-(tert-butoxycarbonylamino)-3-(3-fluoro-2-pyridyl)-2-hydroxy-propanoyl]oxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]eicos-1(19)-en-15-yl] ester > InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1 > MODVSQKJJIBWPZ-VLLPJHQWSA-N > 3.3 > 881.41101714 > C46H60FN3O13 > 882.0 > CC1=C2C3C(C4(CCC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)OC(O3)CN(C)C > CC1=C2[C@@H]3[C@H]([C@@]4(CC[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)O[C@@H](O3)CN(C)C > 202 > 881.41101714 > 0 > 63 > 12 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 47 12 5 50 16 5 17 54 8 17 58 8 18 64 5 19 31 6 22 66 5 24 67 5 28 72 5 20 3 5 37 39 6 44 48 8 44 49 8 48 51 8 49 52 8 21 5 5 51 53 8 52 53 8 54 55 8 55 57 8 57 59 8 58 59 8 23 7 6 33 8 5 $$$$