Mrv1909 01032022272D 65 72 0 0 0 0 999 V2000 -0.2161 -2.6740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -1.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -2.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -4.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -3.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -2.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -4.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 0.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 3.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -4.1031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3070 2.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 -2.6721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2478 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -1.3729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9507 -3.2851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8889 -2.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1439 -3.1136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1597 -1.8578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5722 -0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 -3.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -0.1945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7281 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -3.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -4.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -3.6758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8120 -2.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 3.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 4.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -2.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -3.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 -4.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -4.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 20 3 1 1 0 0 0 22 3 1 6 0 0 0 21 4 1 1 0 0 0 23 5 1 1 0 0 0 6 24 1 0 0 0 0 6 40 1 0 0 0 0 39 7 1 6 0 0 0 7 50 1 0 0 0 0 8 41 1 0 0 0 0 8 49 1 0 0 0 0 9 42 1 0 0 0 0 10 49 2 0 0 0 0 11 50 2 0 0 0 0 12 54 1 0 0 0 0 12 58 1 0 0 0 0 13 55 1 0 0 0 0 13 59 1 0 0 0 0 14 57 2 0 0 0 0 18 15 1 1 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 47 16 1 1 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 52 1 0 0 0 0 17 57 1 0 0 0 0 17 65 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 1 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 33 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 42 45 1 0 0 0 0 43 46 2 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 2 0 0 0 0 54 56 2 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 58 60 2 0 0 0 0 M CHG 1 16 1 M END > DB03933 > drugbank > [H]N1C(=O)C(=C)OC2=CC(OC)=CC(C(=O)O[C@H]3COC(=O)C[C@@H](C4=CC(O)=C(O[C@]5([H])C6=C(C=C3C=C6)C3=CC=C[C@]53O[C@@H]3OC(C)(C)[C@H]([C@@H](O)[C@H]3O)N(C)C)C(Cl)=C4)[N+]([H])([H])[H])=C12 > InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1 > SAWXMTQYIIZWNU-RGEBLUSTSA-O > C43H45ClN3O13 > 847.283 > 846.264091248 > 12 > 105 > 1.8492789100161706 > 84.85478337257817 > 0 > 5 > 1 > 0 > (3R,4R,14R,19S)-23-chloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-14-(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carbonyloxy)-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-19-aminium > 3.7592389003316575 > 1 > 2 > 8 > 2 > 9.592777753942345 > 9.065222243027133 > 8.518734406715033 > 219.42 > 229.13539999999992 > 7 > 0 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 > DB03933 > EXPT02805 > experimental > C-1027 Aromatized chromophore $$$$