Mrv1652302241718332D 78 84 0 0 1 0 999 V2000 -4.8697 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -0.9917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6640 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -0.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -2.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 -2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 -2.0081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9416 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -0.5792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1209 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 0.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 0.1353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9624 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 1.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 0.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1209 0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 2.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 2.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1166 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 0.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 0.8498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1791 0.8498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6640 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 1.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 0.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 3.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 3.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 3.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 2.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 3.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 4.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 4.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 0.1353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -0.2772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1058 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -1.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 -3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -4.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -4.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 -2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2454 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2454 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2454 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4204 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 17 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 32 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 31 46 1 6 0 0 0 27 47 1 6 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 19 53 1 6 0 0 0 53 54 1 0 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 57 62 1 0 0 0 0 14 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 67 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 13 73 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 2 0 0 0 0 75 78 1 0 0 0 0 M END > DBSALT002316 > drugbank > CS(O)(=O)=O.CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1 > InChI=1S/C53H67N9O10S.CH4O3S/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;1-5(2,3)4/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);1H3,(H,2,3,4)/t31-,35+,37-,38+,39+,40+,43-,44+,45+;/m1./s1 > ZNQOUMVWYLNQRW-FDQSXSIVSA-N > C54H71N9O13S2 > 1118.33 > 1117.46127573 > 12 > 149 > 106.88555228678878 > 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[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide; methanesulfonic acid > 2.99 > 2.178144579847521 > -4.36 > 1 > 8 > 1 > 11.427151889418015 > 7.447667517182142 > 8.282216599534259 > 231.19999999999996 > 272.8402999999999 > 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[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide; methanesulfonic acid > 0 > DBSALT002316 > Quinupristin mesylate > DB01369 > Quinupristin > 91VAC8654E $$$$