Mrv1652306161700142D 96 99 0 0 0 0 999 V2000 2.1434 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 -5.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -6.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -4.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -6.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -5.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -5.6007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 4.7437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 3.0937 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7144 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 6.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.5687 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5723 -3.5062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7144 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 5.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.4437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6812 0.0000 In 0 1 0 0 0 0 0 0 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 10 9 2 0 0 0 0 12 11 1 0 0 0 0 13 5 1 0 0 0 0 14 6 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 21 12 1 0 0 0 0 22 20 1 0 0 0 0 24 23 1 0 0 0 0 35 1 1 0 0 0 0 36 2 1 0 0 0 0 37 13 2 0 0 0 0 37 14 1 0 0 0 0 37 25 1 0 0 0 0 38 15 2 0 0 0 0 38 16 1 0 0 0 0 38 26 1 0 0 0 0 39 27 1 0 0 0 0 39 28 2 0 0 0 0 40 17 2 0 0 0 0 40 39 1 0 0 0 0 41 20 1 0 0 0 0 42 18 2 0 0 0 0 42 40 1 0 0 0 0 43 19 1 0 0 0 0 44 25 1 0 0 0 0 45 26 1 0 0 0 0 46 27 1 0 0 0 0 47 32 1 0 0 0 0 47 35 1 0 0 0 0 48 33 1 0 0 0 0 49 34 1 0 0 0 0 50 29 1 0 0 0 0 51 30 1 0 0 0 0 52 31 1 0 0 0 0 53 36 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 0 0 0 0 56 45 1 0 0 0 0 57 46 1 0 0 0 0 58 48 1 0 0 0 0 59 49 1 0 0 0 0 60 53 1 0 0 0 0 61 41 1 0 0 0 0 62 41 1 0 0 0 0 63 21 1 0 0 0 0 64 28 1 0 0 0 0 64 42 1 0 0 0 0 65 44 1 4 0 0 0 65 50 2 0 0 0 0 66 43 1 4 0 0 0 66 57 2 0 0 0 0 67 45 1 4 0 0 0 67 58 2 0 0 0 0 68 46 1 4 0 0 0 68 56 2 0 0 0 0 69 47 1 4 0 0 0 69 59 2 0 0 0 0 70 48 1 4 0 0 0 70 55 2 0 0 0 0 71 49 1 4 0 0 0 71 60 2 0 0 0 0 72 53 1 4 0 0 0 72 54 2 0 0 0 0 73 22 1 0 0 0 0 73 23 1 0 0 0 0 73 30 1 0 0 0 0 74 24 1 0 0 0 0 74 29 1 0 0 0 0 74 31 1 0 0 0 0 75 32 1 0 0 0 0 76 35 1 0 0 0 0 77 36 1 0 0 0 0 78 50 1 0 0 0 0 79 51 2 0 0 0 0 80 51 1 0 0 0 0 81 52 2 0 0 0 0 82 52 1 0 0 0 0 83 54 1 0 0 0 0 84 55 1 0 0 0 0 85 56 1 0 0 0 0 86 57 1 0 0 0 0 87 58 1 0 0 0 0 88 59 1 0 0 0 0 89 60 1 0 0 0 0 90 61 2 0 0 0 0 91 61 1 0 0 0 0 92 62 2 0 0 0 0 93 62 1 0 0 0 0 94 33 1 0 0 0 0 95 34 1 0 0 0 0 95 94 1 0 0 0 0 M CHG 5 78 -1 80 -1 82 -1 83 -1 96 3 M ISO 1 96 111 M END > DB11835 > drugbank > [111In+3].CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(CC2=CC=CC=C2)N=C([O-])CN(CCN(CCC(C(O)=O)C(O)=O)CC([O-])=O)CC([O-])=O)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC2=CNC3=CC=CC=C23)C(O)=NC(CCCCN)C([O-])=NC(C(C)O)C(O)=N1 > InChI=1S/C62H84N12O19S2.In/c1-35(76)47(32-75)69-59(88)49-34-95-94-33-48(70-55(84)44(25-37-13-5-3-6-14-37)65-50(78)29-74(31-52(81)82)24-23-73(30-51(79)80)22-20-41(61(90)91)62(92)93)58(87)67-45(26-38-15-7-4-8-16-38)56(85)68-46(27-39-28-64-42-18-10-9-17-40(39)42)57(86)66-43(19-11-12-21-63)54(83)72-53(36(2)77)60(89)71-49;/h3-10,13-18,28,35-36,41,43-49,53,64,75-77H,11-12,19-27,29-34,63H2,1-2H3,(H,65,78)(H,66,86)(H,67,87)(H,68,85)(H,69,88)(H,70,84)(H,71,89)(H,72,83)(H,79,80)(H,81,82)(H,90,91)(H,92,93);/q;+3/p-4/i;1-4 > ZKZPXKKVDJOAIS-JWFOFJTQSA-J > C62H80InN12O19S2 > 1472.41 > 1471.416070009 > 30 > 176 > 136.15758402262776 > 0 > 13 > -1 > 0 > (111In)indium(3+) ion 2-{[2-({[(1-{[10-(4-aminobutyl)-16-benzyl-4-[(1,3-dihydroxybutan-2-yl)-C-hydroxycarbonimidoyl]-6,12,15,18-tetrahydroxy-7-(1-hydroxyethyl)-13-[(1H-indol-3-yl)methyl]-9-oxido-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]methyl}(carboxymethyl)amino)ethyl](3,3-dicarboxypropyl)amino}acetate > 1.24 > 3.7852155316666654 > -4.87 > 1 > 5 > -2 > 2.7756518825110135 > 2.0783868445578664 > 530.22 > 391.6097999999999 > 32 > 0 > 2.17e-02 g/l > (111In)indium(3+) ion {[2-({[(1-{[10-(4-aminobutyl)-16-benzyl-4-[(1,3-dihydroxybutan-2-yl)-C-hydroxycarbonimidoyl]-6,12,15,18-tetrahydroxy-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-9-oxido-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]methyl}(carboxymethyl)amino)ethyl](3,3-dicarboxypropyl)amino}acetate > 0 > DB11835 > DB09503 > approved; investigational > Indium In-111 pentetreotide > 111In-Pentetreotide; 111Indium pentetreotide; Indium (111In) pentetreotide; Indium In 111 pentetreotide; Indium In 111 Pentreotide; Indium In-111 pentetreotide > Octreoscan $$$$