Mrv1909 09222014412D 101105 0 0 0 0 999 V2000 -5.4923 -2.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3139 -2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6349 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0114 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5624 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 0.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 1.4765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 2.2553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9717 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9421 1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6611 2.3741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 3.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 3.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 3.5951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3639 4.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7048 4.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 4.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 3.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 4.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 3.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 2.7709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4080 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 3.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 4.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 4.5908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8343 4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 3.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 4.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 5.4147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7486 5.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 5.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 1.2944 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.4699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5823 -1.5594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -1.7353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7345 -2.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -3.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -3.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -4.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -3.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 -1.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -0.8898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 1.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 -1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 -2.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 -3.0384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 -2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6611 -3.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -2.0468 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9817 -3.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -3.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -4.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -5.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -5.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -4.8864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7752 -3.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -2.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -2.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -1.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6055 -2.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -4.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 -2.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -4.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 -1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -2.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4530 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9500 -2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6290 -3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -2.3239 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 1 5 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 26 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 28 29 2 0 0 0 0 30 28 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 44 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 49 48 2 0 0 0 0 50 49 1 0 0 0 0 51 50 2 0 0 0 0 52 51 1 0 0 0 0 53 52 2 0 0 0 0 48 53 1 0 0 0 0 46 54 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 60 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 57 80 1 0 0 0 0 55 81 2 0 0 0 0 42 82 1 0 0 0 0 82 83 2 0 0 0 0 84 82 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 1 0 0 0 86 87 1 0 0 0 0 88 87 2 0 0 0 0 89 88 1 0 0 0 0 90 89 2 0 0 0 0 91 90 1 0 0 0 0 92 91 2 0 0 0 0 87 92 1 0 0 0 0 90 93 1 0 0 0 0 85 94 1 0 0 0 0 94 95 2 0 0 0 0 96 94 1 0 0 0 0 96 7 1 0 0 0 0 97 3 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 2100 1 0 0 0 0 M CHG 3 71 -1 78 -1 101 2 M ISO 1 101 64 M END > DB15873 > drugbank > [64Cu++].C[C@@H](O)[C@H](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)C(O)=O > InChI=1S/C65H90N14O19S2.Cu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+2/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+0 > IJRLLVFQGCCPPI-NVGRTJHCSA-L > C65H88CuN14O19S2 > 1497.55 > 1496.508926883 > 24 > 189 > -2.267943986547628 > 143.58699661647194 > 0 > 15 > 0 > 0 > (64Cu)copper(2+) 2-[7-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]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)-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > -1.30 > -8.351902508942787 > -4.18 > 1 > -2 > 6 > -2 > 2.8652480104029667 > 0.466250036507415 > 10.28438052108588 > 503.11999999999995 > 386.5070000000001 > 26 > 0 > 1.03e-01 g/l > unii-71TH42O2CQ > 0 > DB15873 > approved > Copper oxodotreotide Cu-64 > 64Cu-dotatate; Copper 64-DOTA-tate; Copper Cu-64 dotatate; Copper dotatate Cu-64; Copper oxodotreotide Cu-64 > Detectnet $$$$