Mrv1909 03072019512D 100104 0 0 0 0 999 V2000 4.8227 3.0768 0.0000 Ga 0 1 0 0 0 0 0 0 0 0 0 0 4.0941 6.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 6.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 6.7762 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6816 5.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 4.6327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 2.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 1.5494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 3.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 4.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 5.1554 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4797 5.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5685 1.5494 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5685 0.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 1.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 1.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 0.9017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -0.1733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6060 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -0.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -1.4106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.8228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1085 -2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -3.0601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -3.8895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -4.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -5.1266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0350 -5.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -5.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -4.3019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.8895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -3.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -4.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -3.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -6.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -5.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -5.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -5.5391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5422 -5.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -5.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -5.1266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9713 -4.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -3.0601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9713 -2.6477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -1.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5422 -1.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -0.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 1.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -1.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -3.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -2.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -3.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0118 -4.0539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 -3.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4797 -2.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1275 -1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -4.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -5.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -5.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -5.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 -5.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -5.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -6.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -6.3639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5422 -6.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -6.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -4.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 6 17 1 0 0 0 0 15 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 12 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 9 1 0 0 0 0 27 26 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 31 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 39 40 1 1 0 0 0 41 40 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 1 0 0 0 0 40 48 2 0 0 0 0 49 39 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 6 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 58 59 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 61 62 1 0 0 0 0 34 62 1 0 0 0 0 62 63 2 0 0 0 0 60 64 1 6 0 0 0 64 65 1 0 0 0 0 66 65 2 0 0 0 0 67 66 1 0 0 0 0 68 67 2 0 0 0 0 69 68 1 0 0 0 0 70 69 2 0 0 0 0 65 70 1 0 0 0 0 68 71 1 0 0 0 0 59 72 2 0 0 0 0 57 73 1 1 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 74 2 0 0 0 0 76 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 75 1 0 0 0 0 56 83 2 0 0 0 0 54 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 53 89 2 0 0 0 0 51 90 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 0 0 0 0 50 93 2 0 0 0 0 30 94 1 6 0 0 0 94 95 1 0 0 0 0 96 95 2 0 0 0 0 97 96 1 0 0 0 0 98 97 2 0 0 0 0 99 98 1 0 0 0 0 100 99 2 0 0 0 0 95100 1 0 0 0 0 M CHG 4 1 3 4 -1 20 -1 24 -1 M ISO 1 1 68 M END > DB15494 > drugbank > [68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 > InChI=1S/C65H92N14O18S2.Ga/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1-2 > PZBPHYLKIMOZPR-FIYGWYQWSA-K > C65H89GaN14O18S2 > 1486.55 > 1485.520052927 > 23 > 189 > 3.677378941504915 > 143.64062153475652 > 0 > 14 > 0 > 0 > (68Ga)gallium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > 1.66 > -9.627594644914296 > -4.39 > 1 > -1 > 6 > -1 > 2.158592613538702 > -0.48257676359842183 > 10.284461161729507 > 488.8799999999998 > 397.4767000000003 > 26 > 0 > 6.46e-02 g/l > (68Ga)gallium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > 0 > DB15494 > approved > Edotreotide gallium Ga-68 > Edotreotide Gallium Ga-68; Gallium (68Ga) edotreotide; Gallium edotreotide Ga-68; Gallium Ga 68-dotatoc; Gallium Ga 68-edotreotide; Gallium Ga-68 edotreotide; Gallium-68 (DOTA0-Phel-Tyr3)octreotide > Ga-68-DOTATOC; Somakit Toc $$$$