Mrv1909 12052219062D 111115 0 0 1 0 999 V2000 -2.6376 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -1.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -4.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -3.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -4.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 4.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 5.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 5.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 4.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 5.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 5.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -4.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -5.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -3.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -3.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -5.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -3.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -5.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -2.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 4.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -5.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -6.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -4.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 2.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3603 -1.3143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8826 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 4.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 4.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 5.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 4.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5236 -2.4675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1843 1.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1422 3.2948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6745 -0.4567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2365 0.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9445 -5.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 -7.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 2.7802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1054 -0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5757 4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 3.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 7.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7515 -5.9926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -1.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -7.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 5.5859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -3.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 3.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 2.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -1.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 1.3825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 3.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -4.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -3.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -5.7636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -4.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -1.1683 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3925 -6.4342 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7578 -2.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -6.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 4.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 -2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 2.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 4.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 1.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -0.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 0.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -1.4128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -0.7997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -1.7814 0.0000 Pb 0 2 0 0 0 0 0 0 0 0 0 0 -2.8926 2.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 4.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -1.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 0.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 2.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 0.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 2.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 -0.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 7 6 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 5 2 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 19 9 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 38 1 1 0 0 0 0 39 2 1 0 0 0 0 40 10 2 0 0 0 0 40 11 1 0 0 0 0 40 28 1 0 0 0 0 41 15 2 0 0 0 0 41 16 1 0 0 0 0 41 29 1 0 0 0 0 42 30 1 0 0 0 0 42 31 2 0 0 0 0 43 17 2 0 0 0 0 43 18 1 0 0 0 0 44 12 2 0 0 0 0 44 42 1 0 0 0 0 45 13 2 0 0 0 0 45 44 1 0 0 0 0 46 14 1 0 0 0 0 47 28 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 50 36 1 1 0 0 0 51 37 1 0 0 0 0 52 32 1 0 0 0 0 53 33 1 0 0 0 0 54 34 1 0 0 0 0 55 35 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 48 60 1 0 0 0 0 49 61 1 0 0 0 0 50 62 1 0 0 0 0 51 63 1 0 0 0 0 56 64 1 0 0 0 0 57 65 1 0 0 0 0 66 19 1 0 0 0 0 67 52 2 0 0 0 0 68 53 2 0 0 0 0 69 54 2 0 0 0 0 70 31 1 0 0 0 0 70 45 1 0 0 0 0 47 71 1 0 0 0 0 71 55 2 0 0 0 0 46 72 1 0 0 0 0 72 61 2 0 0 0 0 48 73 1 6 0 0 0 73 62 2 0 0 0 0 49 74 1 0 0 0 0 74 60 2 0 0 0 0 50 75 1 0 0 0 0 75 59 2 0 0 0 0 51 76 1 0 0 0 0 76 64 2 0 0 0 0 56 77 1 6 0 0 0 77 58 2 0 0 0 0 57 78 1 0 0 0 0 78 63 2 0 0 0 0 79 20 1 0 0 0 0 79 21 1 0 0 0 0 79 32 1 0 0 0 0 80 22 1 0 0 0 0 80 24 1 0 0 0 0 80 33 1 0 0 0 0 81 23 1 0 0 0 0 81 25 1 0 0 0 0 81 34 1 0 0 0 0 82 26 1 0 0 0 0 82 27 1 0 0 0 0 82 35 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 85 43 1 0 0 0 0 86 52 1 0 0 0 0 87 53 1 0 0 0 0 88 54 1 0 0 0 0 55 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 62 94 1 4 0 0 0 63 95 1 4 0 0 0 64 96 1 4 0 0 0 97 65 2 0 0 0 0 98 65 1 0 0 0 0 99 36 1 0 0 0 0 100 37 1 0 0 0 0 100 99 1 0 0 0 0 38102 1 1 0 0 0 39103 1 6 0 0 0 46104 1 1 0 0 0 47105 1 6 0 0 0 48106 1 1 0 0 0 49107 1 6 0 0 0 50108 1 6 0 0 0 51109 1 6 0 0 0 56110 1 1 0 0 0 57111 1 6 0 0 0 M CHG 3 85 -1 86 -1 101 2 M ISO 1 101 212 M END > DB17312 > drugbank > [212Pb++].[H][C@](C)(O)[C@]([H])(N=C(O)[C@]1([H])CSSC[C@]([H])(N=C(O)[C@@]([H])(CC2=CC=CC=C2)N=C(O)CN2CCN(CC(O)=N)CCN(CC([O-])=N)CCN(CC(O)=N)CC2)C(O)=N[C@@]([H])(CC2=CC=C([O-])C=C2)C(O)=N[C@]([H])(CC2=CNC3=CC=CC=C23)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C(O)=N1)[C@@]([H])(C)O)C(O)=O > InChI=1S/C65H93N17O16S2.Pb/c1-38(83)56-64(96)76-51(63(95)78-57(39(2)84)65(97)98)37-100-99-36-50(75-59(91)47(28-40-10-4-3-5-11-40)71-55(89)35-82-26-24-80(33-53(68)87)22-20-79(32-52(67)86)21-23-81(25-27-82)34-54(69)88)62(94)73-48(29-41-15-17-43(85)18-16-41)60(92)74-49(30-42-31-70-45-13-7-6-12-44(42)45)61(93)72-46(58(90)77-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,70,83-85H,8-9,14,19-30,32-37,66H2,1-2H3,(H2,67,86)(H2,68,87)(H2,69,88)(H,71,89)(H,72,93)(H,73,94)(H,74,92)(H,75,91)(H,76,96)(H,77,90)(H,78,95)(H,97,98);/q;+2/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+5 > XWRQOPLCTVHUPG-DGSPUKEMSA-L > C65H91N17O16PbS2 > 1642.66 > 1641.618999761 > 32 > 192 > 11.184846035815067 > 147.52797605474757 > 0 > 18 > 0 > 0 > lambda2-(212Pb)lead(2+) 2-[7-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-16-[(4-oxidophenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-4,10-bis[(C-hydroxycarbonimidoyl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]ethanimidate > 0.94 > 3.44532057066667 > -4.05 > 1 > 0 > 6 > 0 > 2.928707886823521 > 2.4816460304042893 > 551.3800000000003 > 428.3833999999999 > 26 > 0 > 1.52e-01 g/l > lambda2-(212Pb)lead(2+) 2-[7-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-[(4-oxidophenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-4,10-bis(C-hydroxycarbonimidoylmethyl)-1,4,7,10-tetraazacyclododecan-1-yl]ethanimidate > 0 > DB17312 > investigational > Dotamtate Pb-212 > 212Pb-dotamtate; Alphamedix; Dotamtate lead Pb-212; Lead-212 dotamtate $$$$