Mrv1909 05112117512D 94 97 0 0 1 0 999 V2000 6.5284 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 2.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2429 2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 2.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3864 2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2429 1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8140 0.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0995 0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 0.4432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3851 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 1.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0996 2.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 0.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9561 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5271 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 0.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0982 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 0.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3306 1.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 1.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 0.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7416 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2279 0.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -0.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -1.3773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0573 -1.3773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4741 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 -0.7941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5284 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 -0.6763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2874 0.0380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8748 0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1124 0.0380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5248 0.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7624 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 1.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9999 2.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9999 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7624 0.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5248 -0.6763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1124 -1.3907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2874 -1.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5248 -2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 -0.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -0.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 -2.1991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4863 -2.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 -2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 -2.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 -2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3334 -2.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2615 -3.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0811 -2.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1530 -1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9007 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5764 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5045 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7568 -3.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3241 -1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9999 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8379 -3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 -1.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 0.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 2 0 0 0 0 9 1 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 2 0 0 0 0 43 42 1 0 0 0 0 44 43 2 0 0 0 0 45 44 1 0 0 0 0 46 45 2 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 2 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 53 52 1 0 0 0 0 54 53 2 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 10 56 1 0 0 0 0 55 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 1 0 0 0 59 61 1 0 0 0 0 61 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 63 68 2 0 0 0 0 61 69 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 58 71 1 0 0 0 0 70 72 1 1 0 0 0 69 73 1 6 0 0 0 58 74 1 6 0 0 0 40 75 1 6 0 0 0 39 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 87 86 1 0 0 0 0 88 87 2 0 0 0 0 83 88 1 0 0 0 0 86 89 1 0 0 0 0 89 90 1 0 0 0 0 79 91 1 0 0 0 0 76 92 1 1 0 0 0 39 93 1 6 0 0 0 10 94 1 1 0 0 0 M END > DB12333 > drugbank > [H][C@]12C[C@@H](O[C@]3([H])O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@]([H])(OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)NCCN(C)C)O2)[C@@H](C)CCC(O)CC(=O)C1=CC=C(NC)C=C1 > InChI=1S/C67H103N5O19/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t42-,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63-,64-,66-,67+/m0/s1 > UJGVOBAKMNJQEV-LYLBHANESA-N > C67H103N5O19 > 1282.577 > 1281.724726117 > 21 > 194 > 1.9702021841000457 > 141.9501426925381 > 0 > 13 > 0 > 0 > (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-[2-(dimethylamino)acetamido]-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide > 1.97 > 0.17951038433333344 > -4.36 > 1 > 2 > 4 > 2 > 12.410959753950058 > 11.738338896334348 > 8.549346925166354 > 367.14 > 351.42819999999995 > 17 > 0 > 5.54e-02 g/l > octocrylene > 0 > DB12333 > investigational > Amcipatricin > Amcipatricin > Amcipatricin diascorbate $$$$