Mrv2304 09132321012D 124127 0 0 1 0 999 V2000 -0.0893 -3.7400 0.0000 Ac 0 1 0 0 0 0 0 0 0 0 0 0 17.6539 -5.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9850 -5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0686 -4.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2324 -5.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1487 -6.2748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3961 -6.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7271 -6.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8108 -5.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 -6.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3056 -5.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5530 -6.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4693 -7.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8840 -5.8402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9676 -5.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7202 -4.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8892 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7094 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0473 -4.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4360 -5.0918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1314 -6.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4624 -5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5460 -4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7098 -6.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6262 -6.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2952 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0478 -6.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -7.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6331 -8.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8805 -8.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2115 -8.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 -5.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -5.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2046 -6.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 -5.4057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7029 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 -4.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 -3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8701 -2.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -3.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 1.8134 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 -8.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -8.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -9.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -5.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -5.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -6.5364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3860 -7.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -7.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -7.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -6.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -6.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -5.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -6.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3900 -7.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -7.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -8.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 -8.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -9.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -10.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -10.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -6.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -6.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 -7.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -6.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 -5.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -5.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -4.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -4.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -3.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -3.6564 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0688 -2.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 -2.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -2.8791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 -0.7548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4148 -1.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 -2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -3.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1766 -3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6594 -4.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 -4.4233 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3214 -5.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 -4.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 -5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8177 -6.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7341 -7.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5703 -6.4196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2393 -6.9024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9919 -6.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6609 -7.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4135 -6.7093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.1661 -6.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7514 -7.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0755 -5.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1557 -7.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8246 -8.2059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4031 -8.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 14 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 24 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 33 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 35 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 44 42 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 44 50 1 6 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 53 51 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 60 58 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 60 66 1 6 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 67 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 69 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 76 74 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 76 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 91 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100102 2 0 0 0 0 98103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 2 0 0 0 0 105110 1 0 0 0 0 110111 1 0 0 0 0 88111 1 0 0 0 0 6112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 118120 2 0 0 0 0 118121 2 0 0 0 0 115122 1 0 0 0 0 122123 1 0 0 0 0 122124 2 0 0 0 0 M CHG 4 1 3 94 -1 101 -1 108 -1 M ISO 1 1 225 M END > DB18208 > drugbank > [225Ac+3].CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O > InChI=1S/C77H122N22O22S2.Ac/c1-47(2)39-55(71(114)88-50(67(81)110)24-38-123(3,120)121)87-62(102)42-85-68(111)57(41-49-15-12-37-122-49)93-72(115)56(40-48-13-5-4-6-14-48)92-70(113)51(20-22-60(79)100)89-69(112)52(21-23-61(80)101)90-73(116)58-18-10-28-99(58)76(119)54(16-7-8-25-78)91-74(117)59-19-11-27-98(59)75(118)53(17-9-26-84-77(82)83)86-63(103)43-94-29-31-95(44-64(104)105)33-35-97(46-66(108)109)36-34-96(32-30-94)45-65(106)107;/h4-6,12-15,37,47,50-59H,7-11,16-36,38-46,78H2,1-3H3,(H2,79,100)(H2,80,101)(H2,81,110)(H,85,111)(H,86,103)(H,87,102)(H,88,114)(H,89,112)(H,90,116)(H,91,117)(H,92,113)(H,93,115)(H,104,105)(H,106,107)(H,108,109)(H4,82,83,84);/q;+3/p-3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-;/m0./s1/i;1-2 > FMQURNZNWLIWQS-BCAUDCSCSA-K > C77H119AcN22O22S2 > 1994.07 > 1992.854291484 > 30 > 243 > 19.14647951309671 > 179.13886734857942 > 0 > 16 > 0 > 0 > (225Ac)actinium(3+) 2-[4-({[(2S)-1-[(2S)-2-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-methanesulfonylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(thiophen-2-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > -14.942797393704778 > 1 > 2 > 5 > 2 > 1.3592232693899644 > 0.6256013455835128 > 11.920588689255096 > 687.2000000000002 > 486.3769000000004 > 51 > 0 > (225Ac)actinium(3+) 2-[4-({[(2S)-1-[(2S)-2-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-methanesulfonylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(thiophen-2-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > 0 > DB18208 > investigational > DOTA-Arg-Pro-Lys-Pro-Gln-Gln-Phe-2Thi-Gly-Leu-Met(O2)-NH2 Actinium AC-225 > [225Ac]Butanamide, N2-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-L-arginyl-L-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-glutaminyl-L-phenylalanyl-3-(2-thienyl)-L-alanylglycyl-L-leucyl-2-amino-4-(methylsulfonyl)-, (2S)-; DOTA-2Thi-Met(O2)-Substance P analog Actinium AC-225; H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-2Thi-Gly-Leu-Met(O2)-NH2-DOTA-225-actinium $$$$