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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 64 2 2 3 3 4 5 5 6 6 7 7 8 9 10 11 12 13 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 41 41 42 42 42 43 43 44 44 45 45 45 46 46 46 47 47 47 48 48 48 50 50 50 51 51 51 52 52 52 55 55 55 57 57 57 58 58 58 59 59 59 61 61 62 62 62 65 65 65 66 66 66 67 67 67 69 69 70 70 70 71 71 72 73 75 75 76 76 77 77 79 79 80 80 81 81 82 82 83 83 84 84 84 85 85 85 86 86 87 88 88 89 89 90 90 91 91 92 92 94 95 95 96 96 98 98 98 99 99 101 101 101 77 181 92 187 49 53 157 54 158 56 159 53 54 56 60 63 64 68 75 177 74 78 93 97 191 99 192 100 193 100 37 38 45 39 41 46 40 42 47 43 44 48 49 50 127 51 60 138 52 68 140 63 66 147 64 67 148 62 74 149 72 73 154 78 85 167 76 173 174 93 98 185 39 102 103 40 104 105 106 107 108 109 43 110 111 44 112 113 114 115 116 117 49 118 119 53 120 121 54 122 123 56 124 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14.4694 1.3906 11.4874 11.0371 15.1372 13.1337 11.1767 12.4194 9.748 15.7586 14.8266 10.1052 17.4049 12.1087 10.2305 13.3979 11.3478 11.7603 10.2305 10.773 17.7156 15.4944 9.1266 18.0728 13.7085 9.3645 9.3645 12.3263 10.68 17.0477 19.7191 8.4984 8.4984 14.687 13.0407 12.637 10.9906 19.4085 20.6976 11.9691 14.9977 13.3513 14.3298 22.344 23.0118 22.6546 22.7012 5.4832 6.6482 6.4758 7.0691 6.5277 5.9917 5.5641 5.7573 3.8858 3.4505 3.181 3.8618 4.1922 4.6274 2.4768 2.7275 8.2708 7.5132 5.4981 5.0478 4.453 5.0582 2.706 1.9102 9.452 9.5834 14.9727 12.0518 13.9225 14.0868 11.4668 10.8735 11.0577 11.651 15.6842 15.5198 14.3048 12.612 13.3832 14.2797 14.444 9.6911 17.2123 13.4184 14.0117 11.0225 16.2338 11.9441 12.3803 17.9082 16.0413 15.877 11.3693 8.6003 9.3579 3.3434 7.3078 0 9.3645 9.3645 12.7404 10.0733 17.5092 16.6337 16.5863 19.2439 19.9117 7.9615 7.9615 15.1011 12.434 15.5978 14.5771 13.2437 10.5766 18.8867 18.8615 19.0259 12.1617 7.8521 15.6044 12.9373 22.1514 21.1729 23.2044 19.8837 22.1118 22.5085 23.2905 15.2472 24.4044 24.0472 0 13.0455 3.9882 14.7403 20.5308 14.0364 16.8409 18.9688 12.3339 15.2963 6.8848 13.996 8.454 10.0683 8.1222 10.8126 5.2706 6.8398 15.2333 4.8131 6.5079 7.046 16.2289 18.1046 14.4043 16.2012 15.897 8.0416 9.5302 13.4579 6.7592 11.9693 5.8135 6.4273 2.9571 5.1449 16.9732 15.2784 17.794 15.0722 17.6522 14.4584 16.6537 15.2027 16.4351 19.1017 13.4611 16.7473 15.6908 15.1527 7.2973 8.5797 19.5338 13.2772 6.3468 16.2949 8.3734 15.3589 5.6024 7.8354 7.4229 11.225 14.2022 7.5035 4.6519 12.5074 6.9654 10.2745 7.1182 11.4312 16.3095 6.6182 6.1182 11.7631 7.9159 3.9076 12.3012 6.2211 12.3817 7.6182 5.6182 16.5157 17.0538 8.6602 5.683 7.1182 6.1182 12.588 13.126 17.4662 18.0043 4.7325 5.8892 18.2105 13.5385 14.0766 14.2828 5.3512 4.6069 6.3017 3.6563 17.0526 17.2591 14.6587 15.191 17.8226 18.4084 15.686 14.5192 18.2454 17.5777 14.1779 13.8517 16.0604 16.7282 15.3953 14.6833 16.7628 17.0104 19.0412 19.6989 13.3598 12.8411 17.2 17.2431 15.0249 16.4864 7.8866 9.0411 6.6388 5.8588 8.9931 8.4608 14.7393 15.2716 5.3104 6.0904 8.6309 11.8143 9.658 4.944 4.164 12.9689 6.3761 10.8116 11.3439 13.5858 6.1699 12.5586 6.6182 8.5052 3.6156 4.3955 5.2241 11.9735 11.7259 20.7987 13.9224 16.5604 8.2382 4.9982 16.0542 16.9259 9.0743 9.1217 8.2462 7.0166 6.2724 7.4282 5.8082 12.1265 12.9982 2.4956 2.8293 17.5941 18.4658 8.7115 5.0245 4.2446 18.7998 12.9176 13.6663 14.538 4.7618 4.5556 5.1962 3.3989 3.849 3.067 3.4637 15.3612 4.3516 6.0464 8 8 6 6 5 8 8 5 6 5 8 8 8 8 8 5 8 8 8 8 8 8 6 8 8 8 8 8 8 8 6 6 33 33 50 51 52 61 61 62 66 67 69 69 71 71 73 75 79 79 80 81 82 83 85 86 88 89 90 91 95 96 98 99 72 73 27 28 29 69 72 32 30 31 73 80 82 83 81 15 88 89 86 87 90 91 34 87 95 96 94 94 97 97 36 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE006000000400000000000000000001600000003060C000000000005801F400001E04100800000C3CE5DE06BECEF3C99204A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700867F611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoic acid;copper-64 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-1-oxo-2-[[(2R)-1-oxo-2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-3-phenylpropyl]amino]propyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxybutanoic acid;copper-64 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>R</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-2-[[(2<I>R</I>)-2-[[(2<I>R</I>)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid;copper-64 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid;copper-64 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid;copper-64 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butyric acid;copper-64 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C65H92N14O19S2.Cu/c1-38(80)56(64(96)73-51(37-100)63(95)75-57(39(2)81)65(97)98)74-58(90)46(14-8-9-19-66)69-61(93)49(30-42-31-67-45-13-7-6-12-44(42)45)71-60(92)48(29-41-15-17-43(82)18-16-41)70-62(94)50(36-99)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;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82,99-100H,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);/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+0 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IUTFSIWDWHKMSJ-NVGRTJHCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1500.540223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C65H92CuN14O19S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1501.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)O.[Cu] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)O.[64Cu] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1500.540223 101 10 10 0 0 0 0 1 2 -1