42628071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 27 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 1 1 1 1 1 1 1 1 1 9 -1 10 -1 11 -1 12 -1 1 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 36 36 37 37 37 38 38 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40 2 1 23 9 24 31 68 3 1 24 22 23 42 69 1 1 25 21 26 43 70 1 1 26 25 44 27 45 2 1 28 12 35 37 71 3 1 29 11 36 41 72 3 1 34 30 48 36 50 2 1 36 29 47 34 76 2 1 37 28 49 38 77 2 1 27 10 26 35 28 51 1 1 30 11 34 31 23 46 1 1 33 12 38 41 29 83 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 8.7784 12.6697 8.4884 10.9756 14.0877 8.02 6.5299 3.5421 10.2411 8.8152 8.7834 7.3875 14.1848 10.075 10.0872 15.1367 6.2979 7.9249 2.4934 10.8119 9.5766 11.7005 10.7801 11.7005 9.2905 8.3398 8.0536 6.8486 8.0218 9.5766 10.4955 11.3081 6.8486 9.2587 7.1347 8.308 5.9298 5.9298 12.7003 11.9926 7.103 12.4962 9.8833 8.2332 7.3612 11.1674 7.7153 9.2437 5.1339 10.205 6.464 4.93 5.6418 13.4186 13.1849 7.3188 9.4822 8.1164 4.2116 10.1022 14.2143 7.2123 7.5237 3.4157 6.1913 5.2769 10.2984 11.2095 11.5831 9.0108 7.4605 8.6142 10.7698 11.6157 11.8464 7.6966 6.0469 13.2866 12.6035 11.3997 12.1738 12.5856 6.6682 12.8314 12.0408 10.3994 10.3112 8.382 8.8518 7.2336 6.7545 7.4889 11.6266 11.584 10.7082 7.1992 7.2873 9.023 8.6348 4.7986 5.5892 10.4054 10.7918 10.0046 6.0042 6.0482 6.9239 4.9437 4.3101 4.9163 6.2355 5.4632 5.048 13.0834 13.8741 7.1701 6.7003 8.6326 8.5444 4.5469 3.7562 14.4852 14.5042 10.6912 9.8263 10.6195 9.5457 15.6301 15.2152 5.797 7.5574 8.5411 2 2.4151 6.34 6.8099 5.0259 4.71 5.5279 0.1487 -2.0812 -4.5104 3.9594 2.4357 -5.6612 5.3498 -2.18 0.1118 -1.1887 1.4122 0.1118 -1.2419 -5.2051 5.4462 1.0574 -5.4766 6.3764 -0.8015 -0.5862 -1.7594 -0.3318 0.8732 0.6188 -2.6783 -2.6783 -1.7912 -0.618 2.0147 2.0465 1.7603 -1.4544 0.8414 2.9336 -1.505 2.9336 -0.3636 0.587 -0.3495 -1.2882 1.7603 1.2245 -3.4837 -3.6726 -2.8842 2.5009 3.739 3.9334 -0.9691 3.2568 -2.2468 0.6091 1.5446 0.8381 -1.2242 -4.0775 -4.3997 4.655 -0.5826 4.4464 1.4438 -5.0718 5.4604 -1.188 -6.4709 -6.8758 -2.2084 1.3205 1.2276 -3.2316 -0.718 2.1978 -1.762 -1.9927 -1.1467 2.831 -0.9724 -0.1478 0.2629 -1.4693 -1.8811 -1.107 2.2023 1.746 1.6451 -3.8272 -3.035 -4.2745 -3.6307 -2.2775 -3.0119 -3.4909 2.0843 2.9601 2.9175 4.0825 3.2904 4.5128 3.8167 -1.4906 -1.3898 2.67 3.4572 3.8435 -1.8309 -2.7066 -2.6626 1.2289 0.6227 -0.0108 1.7232 2.1384 1.3661 0.3166 0.4175 -3.4756 -4.1194 4.3114 5.1036 -0.061 -0.1618 -1.7842 -0.7105 -5.1365 -5.773 5.7642 5.7482 1.433 0.4424 -5.1112 6.8758 6.445 -1.1769 -0.1865 -7.0728 -6.429 -6.3088 -7.1268 -7.4427 5 6 5 3 5 6 6 3 3 5 5 5 20 21 22 23 24 25 26 28 29 34 36 37 32 67 40 31 42 43 45 35 41 50 47 49 -4 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000100000000000000000000162C58B16204080000000162C40000000001E00100000000FA8C18004020002C000008802255250008000002002000008810800080040120080001400000096008800031C89C09F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-(ethylamino)-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>Z</I>,7<I>S</I>,8<I>S</I>,10<I>Z</I>,13<I>S</I>,15<I>Z</I>,17<I>R</I>,18<I>R</I>,19<I>R</I>)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propyl)-17-[3-(ethylamino)-3-oxidanylidene-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-(ethylamino)-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H73N11O7.Co/c1-10-54-37(65)17-18-44(6)28(19-34(51)62)42-47(9)46(8,22-36(53)64)27(13-16-33(50)61)39(58-47)24(3)41-45(7,21-35(52)63)25(11-14-31(48)59)29(55-41)20-30-43(4,5)26(12-15-32(49)60)38(56-30)23(2)40(44)57-42;/h20,25-29,38-39,42H,10-19,21-22H2,1-9H3,(H2,48,59)(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H,54,65);/q-4;/b30-20-,40-23-,41-24-;/t25-,26-,27-,28+,29?,38?,39?,42-,44-,45+,46+,47+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IDGFISSNUAITOT-WTKPQNTOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 962.502637 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H73CoN11O7-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 963.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)CCC1(C(C2C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C([N-]5)C(=C1[N-]2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C.[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)CC[C@@]\1([C@H]([C@@H]2[C@]3([C@@]([C@@H](C([N-]3)/C(=C\4/[C@@]([C@@H](C([N-]4)/C=C\5/C([C@@H](C([N-]5)/C(=C1\[N-]2)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C.[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 292 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 962.502637 66 12 9 3 3 3 0 0 2 -1