Mrv0541 02231215242D 73 80 0 0 1 0 999 V2000 18.5150 -10.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5150 -11.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2679 -9.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8039 -9.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2261 -11.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8039 -11.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0929 -10.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9790 -11.1460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2261 -12.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0929 -11.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3818 -9.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6900 -11.5643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3818 -11.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6707 -10.3513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.6900 -12.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4011 -11.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9596 -9.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9790 -12.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4011 -12.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1122 -11.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4011 -10.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2485 -10.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9596 -9.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9790 -13.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4011 -13.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8233 -11.1460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8302 -9.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -9.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2485 -8.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6900 -14.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5344 -11.5643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6668 -9.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -9.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5762 -13.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2873 -13.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2873 -14.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9984 -13.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9984 -14.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5762 -14.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9984 -15.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7095 -14.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5762 -15.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2873 -16.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2679 -9.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9790 -10.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9790 -8.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5150 -8.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5150 -7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2261 -7.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2261 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -6.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7621 -6.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7621 -7.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -5.3737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2261 -4.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7621 -4.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6900 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9790 -7.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6900 -9.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2455 -11.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2455 -10.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9566 -11.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8233 -12.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5344 -9.8911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5344 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7814 -10.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1540 -9.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2455 -8.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5723 -8.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7357 -8.2599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8233 -7.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1540 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4848 -7.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 6 0 0 0 12 16 1 0 0 0 0 17 14 1 1 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 31 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 7 10 1 0 0 0 0 25 30 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 42 43 2 0 0 0 0 3 44 1 0 0 0 0 3 45 2 0 0 0 0 44 46 1 0 0 0 0 44 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 46 57 1 0 0 0 0 46 58 1 0 0 0 0 57 59 2 0 0 0 0 31 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 26 63 1 6 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 6 0 0 0 66 67 1 0 0 0 0 65 68 2 0 0 0 0 70 69 1 6 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 70 73 1 0 0 0 0 57 70 1 0 0 0 0 69 65 1 0 0 0 0 M END > DB01369 > drugbank > CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(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/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 > InChIKey=WTHRRGMBUAHGNI-MJWHERSYSA-N > 12 > 107.02066453104453 > 0 > 4 > 1021.473160099 > 0 > C53H67N9O10S > 0 > N-[(3S,6S,12R,15S,16R,19S)-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 > 2.99 > 2.1781591559571076 > -4.36 > 1022.218 > 1 > 8 > 1 > 11.4669762856432 > 7.447673751399889 > 8.282244610604694 > 231.20000000000002 > 272.84029999999996 > 10 > 0 > 4.45e-02 g/l > N-[(3S,6S,12R,15S,16R,19S)-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 > 0 > DB01369 > approved > Quinupristin $$$$