Mrv1909 03042003562D 95 97 0 0 0 0 999 V2000 8.1040 12.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 12.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 12.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 12.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 11.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 11.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 10.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 10.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 9.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 9.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 9.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 9.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 8.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 7.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 8.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 7.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4823 7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 8.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 8.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 9.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 7.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 7.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 5.5881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6118 5.5881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0350 4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 4.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 4.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 4.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 4.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 4.1346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6663 4.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 4.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 4.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 5.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 3.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 3.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 2.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 1.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 0.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -0.1516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3541 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -0.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 -1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -2.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -1.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -2.3501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2821 -2.3501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6839 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 -3.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -3.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 -4.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1877 -4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -5.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -5.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 -5.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 -5.9159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -6.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -7.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -6.6743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1197 -6.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -6.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -7.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1673 -8.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1358 0.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 6.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -7.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -9.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9905 -7.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -9.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -9.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -10.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -10.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -11.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6472 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -12.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -12.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -12.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1040 -11.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -9.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -9.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 -12.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 6.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -0.8844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -1.5556 0.0000 O 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 3 5 1 0 0 0 0 5 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 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 23 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 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 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 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 43 47 1 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 1 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 1 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 60 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 66 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 42 75 1 0 0 0 0 16 17 1 6 0 0 0 24 76 1 1 0 0 0 70 77 1 6 0 0 0 74 78 1 0 0 0 0 74 79 1 6 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 85 87 1 0 0 0 0 86 88 1 0 0 0 0 88 87 1 0 0 0 0 82 89 2 0 0 0 0 80 90 2 0 0 0 0 78 91 1 6 0 0 0 84 92 1 1 0 0 0 21 93 1 0 0 0 0 93 23 1 0 0 0 0 47 94 1 0 0 0 0 94 49 1 0 0 0 0 45 95 1 0 0 0 0 M END > DB11499 > drugbank > [H]N([C@@H](CC(O)=O)C(=O)NCC(=O)N[C@H]([C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](C)[C@]1([H])NC(=O)[C@@]2([H])CCCCN2C1=O)C(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CCCCCC(C)CC)[C@@H](C)C(O)=O > InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30?,31-,32+,33+,34+,35+,36+,37-,38+,45+,46+,47-,48+/m1/s1 > XBNDESPXQUOOBQ-LSMLZNGOSA-N > C58H91N13O20 > 1290.437 > 1289.650332382 > 21 > 182 > -3.042173899556504 > 131.3335929215354 > 0 > 15 > 0 > 0 > (2R,3S)-3-{[(1S)-1-[({[(1S)-1-[({[(1R,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(3S,9aR)-1,4-dioxo-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl]ethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-aminopropyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl]carbamoyl}-3-[(2S)-3-carboxy-2-[(3E)-10-methyldodec-3-enamido]propanamido]-2-methylpropanoic acid > 0.04 > -6.789881763352252 > -4.87 > 1 > -3 > 3 > -3 > 3.4050990656040114 > 2.9583066569666423 > 8.325265514653822 > 506.8399999999998 > 315.35940000000016 > 38 > 0 > 1.74e-02 g/l > 4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid > 0 > DB11499 > vet_approved > Amphomycin > Amfomycine; Amfomycinum; Amphomycin; Anfomicina > Amphomycin calcium $$$$