Mrv1909 11222220122D 97 98 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1196 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -3.6273 -6.5874 0.0000 Tc 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -6.1749 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1984 -5.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -4.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -6.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -5.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -6.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -5.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -6.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -5.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -6.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -5.7624 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8029 -6.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1399 -9.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6920 -10.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4370 -10.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4989 -9.9340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0510 -10.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7960 -11.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7539 -9.1494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2018 -8.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3949 -8.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4568 -7.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6498 -7.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0978 -7.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3527 -6.5255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1597 -6.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4146 -5.5693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6077 -5.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0556 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0556 -6.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -5.8394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9937 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1867 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6347 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 -5.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 -4.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1248 -3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9318 -4.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 -6.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 -6.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 -5.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 -6.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 -7.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 -8.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 -8.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -8.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -8.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -6.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2216 -5.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4765 -4.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2835 -4.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7315 -3.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9245 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6696 -4.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8626 -4.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3106 -4.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5036 -4.5147 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5655 -3.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3725 -3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5384 -3.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9864 -3.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3454 -3.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8974 -4.0986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7044 -3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9594 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4744 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9594 -1.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7440 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7440 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4585 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1729 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1729 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4585 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6425 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8355 -5.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1945 -5.4963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9396 -6.2809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4916 -6.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2986 -6.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5535 -5.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3605 -5.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9126 -6.3794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1326 -6.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5806 -5.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8777 -7.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0707 -7.4086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6228 -8.0217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3678 -8.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4297 -7.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8158 -8.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9020 -9.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0088 -8.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 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 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 32 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 34 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 45 52 1 0 0 0 0 30 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 58 64 1 0 0 0 0 56 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 67 1 0 0 0 0 68 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 70 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 2 0 0 0 0 73 78 1 0 0 0 0 68 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 82 81 1 0 0 0 0 82 83 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 82 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 91 90 1 1 0 0 0 91 92 1 6 0 0 0 92 93 1 0 0 0 0 92 94 1 6 0 0 0 91 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 25 97 1 6 0 0 0 M CHG 6 1 -1 2 -1 3 5 4 -1 14 -1 62 -1 M ISO 1 3 99 M END > DB17161 > drugbank > [OH-].[Cl-].[99Tc+5].[O-]C(=O)CNCCNCC([O-])=O.C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C2=CN=C(NN)C=C2)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/C55H71N13O12S2.C6H12N2O4.ClH.H2O.Tc/c1-30(70)43(27-69)64-54(79)45-29-82-81-28-44(65-51(76)40(22-32-10-4-3-5-11-32)61-48(73)34-17-20-46(68-57)59-25-34)53(78)62-41(23-33-15-18-36(72)19-16-33)50(75)63-42(24-35-26-58-38-13-7-6-12-37(35)38)52(77)60-39(14-8-9-21-56)49(74)67-47(31(2)71)55(80)66-45;9-5(10)3-7-1-2-8-4-6(11)12;;;/h3-7,10-13,15-20,25-26,30-31,39-45,47,58,69-72H,8-9,14,21-24,27-29,56-57H2,1-2H3,(H,59,68)(H,60,77)(H,61,73)(H,62,78)(H,63,75)(H,64,79)(H,65,76)(H,66,80)(H,67,74);7-8H,1-4H2,(H,9,10)(H,11,12);1H;1H2;/q;;;;+5/p-5/t30-,31-,39+,40-,41?,42-,43-,44+,45?,47?;;;;/m1..../s1/i;;;;1+2 > LGXRRVXXRJRTHK-HWLOXKIFSA-I > C61H81ClN15O17S2Tc > 1494.88 > 1493.4127358 > 16 > 178 > 1.9942024898757602 > 119.60140920502735 > 0 > 15 > 0 > 0 > (99Tc)technetium(5+) 2-({2-[(carboxylatomethyl)amino]ethyl}amino)acetate 4-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-19-[(2R)-2-[(6-hydrazinylpyridin-3-yl)formamido]-3-phenylpropanamido]-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-16-yl]methyl}benzen-1-olate chloride hydroxide > 0.93 > -1.9852242686138006 > -4.87 > 1 > 2 > 6 > 2 > 11.43869282944876 > 9.616029643128154 > 10.296033155517623 > 409.2999999999999 > 320.2783999999999 > 27 > 0 > 2.04e-02 g/l > (99Tc)technetium(5+) 2-({2-[(carboxylatomethyl)amino]ethyl}amino)acetate 4-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-19-[(2R)-2-[(6-hydrazinylpyridin-3-yl)formamido]-3-phenylpropanamido]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-16-yl]methyl}benzenolate chloride hydroxide > 0 > DB17161 > investigational > 99mTc-HYNIC (Tyr3)-octreotide > 99mtc-ethylenediamine n,n'-diacetic acid/hydrazinonicotinamide-tyr3-octreotide; 99mTc-HYNIC-[D-Phe1,Tyr3-Octreotide]; 99mTc-Hynic-TOC; 99mTcEDDA/HYNIC-TOC; Hynic (tyr3)-octreotide technetium tc-99m > 99mTc-HYNIC (Tyr3)-octreotide trifluoroacetate $$$$