Mrv1909 12152018162D 61 65 0 0 1 0 999 V2000 3.2885 -0.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 0.2547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4265 1.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 1.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8505 0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 1.3085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2744 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 2.6015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2420 2.2502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5646 2.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 3.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 3.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -0.0989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6710 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -0.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -1.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7777 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 -2.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -1.3683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1458 -2.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -0.7467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3722 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -0.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 -0.2241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5570 -0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -2.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 -0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 0.0343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9700 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 1.4731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8816 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 1.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 2.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 0.3779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2533 0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -2.8846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -2.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -5.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -5.7499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -5.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -5.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -4.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -6.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -7.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -7.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -6.5317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 4 1 0 0 0 0 10 11 1 6 0 0 0 9 12 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 27 24 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 2 36 1 6 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 39 38 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 46 41 1 0 0 0 0 30 46 1 0 0 0 0 46 47 1 1 0 0 0 33 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 51 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 57 61 1 0 0 0 0 M END > DB16238 > drugbank > [H][C@@]1(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC\C(CO[C@]1(C)C[C@@H](C)\C(=N/C(C)=O)[C@@H]2C)=N/OCC1=CN=C(C=C1)N1C=CC=N1 > InChI=1S/C43H64N6O11/c1-12-33-43(9,54)39-26(4)35(46-29(7)50)24(2)19-42(8,56-23-31(22-55-39)47-57-21-30-14-15-34(44-20-30)49-17-13-16-45-49)38(27(5)36(51)28(6)40(53)59-33)60-41-37(52)32(48(10)11)18-25(3)58-41/h13-17,20,24-28,32-33,37-39,41,52,54H,12,18-19,21-23H2,1-11H3/b46-35+,47-31+/t24-,25-,26+,27+,28-,32+,33-,37-,38-,39-,41+,42-,43-/m1/s1 > WLGSYOKBEDVHQB-XSKCQLPHSA-N > C43H64N6O11 > 841.016 > 840.463306905 > 15 > 124 > 0.9827416023273156 > 89.851777075499 > 0 > 2 > 0 > 0 > N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-({[6-(1H-pyrazol-1-yl)pyridin-3-yl]methoxy}imino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide > 3.52 > 3.6539253009533073 > -3.97 > 1 > 1 > 5 > 1 > 12.63460836547787 > 8.65107643170426 > 9.254750361905923 > 205.72000000000003 > 219.95109999999997 > 8 > 0 > 8.95e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 > DB16238 > investigational > Modithromycin > Modithromycin $$$$