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0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 -0.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5628 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -2.5331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2602 0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2602 1.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 0.2203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7288 1.0279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4263 1.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4263 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4263 -1.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1605 0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8948 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 1.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3267 -0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0242 0.2203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9874 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3458 2.6433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7585 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7585 -1.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4926 0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1903 -0.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9245 0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6220 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3562 0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6220 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1903 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9245 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4926 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 0.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 -0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -0.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 85 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 1 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 50116 1 6 0 0 0 51 52 1 0 0 0 0 52102 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 6 0 0 0 56 60 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 1 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 6 0 0 0 71 75 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 86 1 0 0 0 0 83115 1 1 0 0 0 84 85 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 93 1 0 0 0 0 89114 1 6 0 0 0 90 91 1 1 0 0 0 90 92 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100103 1 1 0 0 0 101102 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 106105 1 1 0 0 0 106107 1 0 0 0 0 106111 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 M END > DB13170 > drugbank > [H][C@@]12CSSC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O > InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1 > NSPHQWLKCGGCQR-DLJDZFDSSA-N > C65H104N18O26S4 > 1681.89 > 1680.625200237 > 44 > 217 > 164.57739319777357 > 0 > 25 > 0 > 0 > (4S)-4-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-4-{[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-38-{[(1S)-1-carboxy-3-methylbutyl]-C-hydroxycarbonimidoyl}-22-(2-carboxyethyl)-3,6,9,12,15,18,21,24,30,33,36-undecahydroxy-10-[(C-hydroxycarbonimidoyl)methyl]-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetraconta-2,5,8,11,14,17,20,23,30,33,36-undecaen-25-yl]-C-hydroxycarbonimidoyl}butanoic acid > -1.41 > 3.714340025333332 > -3.83 > 0 > 2 > -8 > 2.8155416941738083 > 2.431854324809871 > 772.4600000000005 > 427.5497999999998 > 28 > 0 > 2.50e-01 g/l > 4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid > 0 > DB13170 > DB06377 > approved; investigational > Plecanatide > Guanilib; Plecanatide > Trulance; Trulance Immediate release $$$$