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0 0 0 0 0 0 0 0 0 0 1.1573 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 4.7427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -1.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -3.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2819 -4.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 5.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -4.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 -5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -3.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -2.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 5 17 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 12 9 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 9 16 1 6 0 0 0 17 4 1 0 0 0 0 18 14 1 0 0 0 0 19 13 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 22 7 1 0 0 0 0 23 20 1 0 0 0 0 24 23 1 0 0 0 0 25 10 1 0 0 0 0 26 19 1 0 0 0 0 27 36 1 0 0 0 0 28 18 2 0 0 0 0 29 30 1 6 0 0 0 30 34 1 0 0 0 0 31 2 2 0 0 0 0 6 32 1 1 0 0 0 33 4 2 0 0 0 0 34 23 1 0 0 0 0 35 10 2 0 0 0 0 36 29 1 0 0 0 0 37 12 2 0 0 0 0 38 11 2 0 0 0 0 39 13 2 0 0 0 0 40 18 1 0 0 0 0 41 14 2 0 0 0 0 42 47 2 0 0 0 0 43 29 1 0 0 0 0 44 42 1 0 0 0 0 45 24 2 0 0 0 0 21 46 1 1 0 0 0 47 57 1 0 0 0 0 48 56 2 0 0 0 0 49 43 1 0 0 0 0 50 43 1 0 0 0 0 51 49 1 0 0 0 0 52 50 1 0 0 0 0 53 5 1 0 0 0 0 54 3 1 0 0 0 0 55 32 1 0 0 0 0 56 55 1 0 0 0 0 57 55 2 0 0 0 0 58 17 1 0 0 0 0 59 40 1 0 0 0 0 25 60 1 6 0 0 0 61 58 1 0 0 0 0 26 62 1 1 0 0 0 63 28 1 0 0 0 0 64 44 1 0 0 0 0 65 44 1 0 0 0 0 66 40 2 0 0 0 0 67 46 1 0 0 0 0 68 46 2 0 0 0 0 69 60 1 0 0 0 0 70 66 1 0 0 0 0 71 68 1 0 0 0 0 72 67 2 0 0 0 0 73 71 2 0 0 0 0 23 74 1 6 0 0 0 17 75 1 6 0 0 0 24 22 1 0 0 0 0 42 48 1 0 0 0 0 61 53 1 0 0 0 0 52 27 1 0 0 0 0 51 27 1 0 0 0 0 73 72 1 0 0 0 0 12 15 1 0 0 0 0 70 63 2 0 0 0 0 7 76 1 6 0 0 0 M END > DB01369 > drugbank > [H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@]([H])(CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1 > InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1 > WTHRRGMBUAHGNI-LCYNINFDSA-N > C53H67N9O10S > 1022.23 > 1021.473160567 > 12 > 140 > 107.45345121503749 > 0 > 4 > 0 > 0 > N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide > 2.99 > 2.178144579847521 > -4.36 > 1 > 8 > 1 > 11.427151889418015 > 7.447667517182142 > 8.282216599534259 > 231.19999999999996 > 272.84029999999996 > 10 > 0 > 4.45e-02 g/l > N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide > 0 > DB01369 > approved > Quinupristin > Quinupristin > Synercid > Quinupristin mesylate $$$$