71002206 -OEChem-04262423552D 51 54 0 1 0 0 0 0 0999 V2000 2.9005 -0.2995 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 1.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -2.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 1.2956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6717 -0.3959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2479 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0025 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2897 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -0.9664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2722 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3348 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6772 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3553 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5459 3.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9256 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 2.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 2.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 2.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -1.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2434 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6573 2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 -1.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7684 -1.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -2.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1377 2.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7307 3.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 3.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4697 1.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3457 0.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3815 1.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0711 -0.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -3.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 23 3 1 1 0 0 0 3 42 1 0 0 0 0 4 25 1 0 0 0 0 4 49 1 0 0 0 0 5 27 1 0 0 0 0 5 50 1 0 0 0 0 6 29 1 0 0 0 0 6 51 1 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 29 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 71002206 > 1 > 845 > 8 > 4 > 5 > AAADceB7OAAAAgAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFix8AAAHgAgCAAADAzjngYyzvMIEgCoAyXyXAKCgCAhIiAImCF+bNgJdvbC0ZOUcAhm5hHJ2QewwPAOgEABQAAaAAAAgAKAADQAAAAAAAAAAA== > (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodo-acetic acid > (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid > (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid > (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid > (2R)-2-[1-[(dimethylamino)methyl]-8-(hydroxymethyl)-2-oxidanyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-iodanyl-2-oxidanyl-ethanoic acid > (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-9-keto-8-methylol-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodo-acetic acid > InChI=1S/C21H20IN3O6/c1-24(2)8-12-11-5-10-7-25-16(18(10)23-15(11)3-4-17(12)27)6-14(13(9-26)19(25)28)21(22,31)20(29)30/h3-6,26-27,31H,7-9H2,1-2H3,(H,29,30)/t21-/m0/s1 > BEMWWVKTWBOANZ-NRFANRHFSA-N > -2.2 > 537.03968 > C21H20IN3O6 > 537.3 > CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC(=C(C4=O)CO)C(C(=O)O)(O)I)C3=N2)O > CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC(=C(C4=O)CO)[C@@](C(=O)O)(O)I)C3=N2)O > 134 > 537.03968 > 0 > 31 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 14 8 12 15 8 13 17 8 15 16 8 16 21 8 16 22 8 17 19 8 18 20 8 19 20 8 21 26 8 22 27 8 26 28 8 27 28 8 23 3 5 8 13 8 8 18 8 9 14 8 9 21 8 $$$$