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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8422 -3.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 5.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 3.5961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9186 -3.1478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0846 -2.8778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0378 0.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9956 -1.8231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2111 3.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1221 4.7238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1689 1.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4787 -1.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7587 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3186 3.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 -2.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 -1.8099 1.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8177 0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0722 4.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 3.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -1.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 -0.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 -3.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 2.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 3.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -0.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -1.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -1.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 0.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 1.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 0.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 -0.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 2.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 3.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 4.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -2.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -3.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 0.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 4.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -0.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 17 15 1 0 0 0 0 18 16 2 0 0 0 0 20 19 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 34 1 1 0 0 0 0 34 2 1 0 0 0 0 34 23 1 0 0 0 0 35 15 2 0 0 0 0 35 16 1 0 0 0 0 35 24 1 0 0 0 0 36 25 1 0 0 0 0 36 28 2 0 0 0 0 37 26 1 0 0 0 0 37 29 2 0 0 0 0 38 27 1 0 0 0 0 38 30 2 0 0 0 0 39 17 2 0 0 0 0 39 18 1 0 0 0 0 40 9 2 0 0 0 0 40 36 1 0 0 0 0 41 10 2 0 0 0 0 41 37 1 0 0 0 0 42 11 2 0 0 0 0 42 40 1 0 0 0 0 43 12 2 0 0 0 0 43 41 1 0 0 0 0 44 19 1 0 0 0 0 45 13 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 27 1 0 0 0 0 51 32 1 0 0 0 0 52 14 1 0 0 0 0 53 31 1 0 0 0 0 54 20 1 0 0 0 0 44 55 1 6 0 0 0 56 46 1 0 0 0 0 57 47 1 0 0 0 0 58 48 1 0 0 0 0 59 49 1 0 0 0 0 60 50 1 0 0 0 0 61 51 1 0 0 0 0 52 62 1 6 0 0 0 63 45 1 0 0 0 0 65 53 2 0 0 0 0 66 64 2 0 0 0 0 67 64 1 0 0 0 0 68 30 1 0 0 0 0 68 33 2 0 0 0 0 69 21 1 0 0 0 0 69 64 1 0 0 0 0 70 28 1 0 0 0 0 70 42 1 0 0 0 0 71 29 1 0 0 0 0 71 43 1 0 0 0 0 72 31 1 4 0 0 0 72 62 2 0 0 0 0 73 33 1 0 0 0 0 73 38 1 0 0 0 0 74 44 1 0 0 0 0 74 54 2 0 0 0 0 45 75 1 1 0 0 0 75 56 2 0 0 0 0 46 76 1 1 0 0 0 76 58 2 0 0 0 0 47 77 1 1 0 0 0 77 61 2 0 0 0 0 48 78 1 6 0 0 0 78 57 2 0 0 0 0 49 79 1 6 0 0 0 79 60 2 0 0 0 0 50 80 1 6 0 0 0 80 55 2 0 0 0 0 51 81 1 6 0 0 0 81 59 2 0 0 0 0 82 22 1 0 0 0 0 82 52 1 0 0 0 0 82 63 1 0 0 0 0 83 32 1 0 0 0 0 84 39 1 0 0 0 0 85 53 1 0 0 0 0 86 54 1 0 0 0 0 55 87 1 4 0 0 0 56 88 1 4 0 0 0 57 89 1 4 0 0 0 58 90 1 4 0 0 0 59 91 1 4 0 0 0 60 92 1 4 0 0 0 61 93 1 4 0 0 0 94 62 1 0 0 0 0 95 63 2 0 0 0 0 98 96 2 0 0 0 0 99 97 2 0 0 0 0 100 96 1 0 0 0 0 101 97 1 0 0 0 0 102 98 1 0 0 0 0 103 99 1 0 0 0 0 107100 2 0 0 0 0 107104 1 0 0 0 0 108101 2 0 0 0 0 108105 1 0 0 0 0 109102 2 0 0 0 0 109107 1 0 0 0 0 110103 2 0 0 0 0 110108 1 0 0 0 0 111106 1 0 0 0 0 111109 1 0 0 0 0 112106 1 0 0 0 0 112110 1 0 0 0 0 113104 2 0 0 0 0 114105 2 0 0 0 0 115111 2 0 0 0 0 115113 1 0 0 0 0 116112 2 0 0 0 0 116114 1 0 0 0 0 117113 1 0 0 0 0 118114 1 0 0 0 0 119115 1 0 0 0 0 120116 1 0 0 0 0 121117 2 0 0 0 0 122117 1 0 0 0 0 123118 2 0 0 0 0 124118 1 0 0 0 0 44125 1 1 0 0 0 45126 1 1 0 0 0 46127 1 1 0 0 0 47128 1 1 0 0 0 48129 1 6 0 0 0 49130 1 6 0 0 0 50131 1 6 0 0 0 51132 1 6 0 0 0 52133 1 1 0 0 0 M END > DBSALT001256 > drugbank > OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC(O)=N > InChI=1S/C64H82N18O13.C23H16O6/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1 > ZBVJFYPGLGEMIN-OYLNGHKZSA-N > C87H98N18O19 > 1699.848 > 1698.725563008 > 27 > 222 > 136.97545825383625 > 0 > 19 > 0 > 0 > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-{[(2R)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid > 1.73 > 2.7817193346512314 > -4.59 > 1 > 12 > 0 > 3.231771212349144 > 2.798244536185884 > 11.895239509808492 > 520.3200000000003 > 368.62939999999986 > 37 > 0 > 3.37e-02 g/l > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(C-hydroxycarbonimidoylmethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-{[(2R)-2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid; pamoic acid > 0 > DBSALT001256 > Triptorelin pamoate > DB06825 > Triptorelin > 124508-66-3 > 08AN7WA2G0 $$$$