16212801 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 27 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 12 -1 17 -1 69 -1 1 1 2 2 2 2 3 4 5 6 7 8 9 10 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 39 40 40 40 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 48 50 51 51 51 52 52 52 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 61 61 61 62 63 63 63 65 65 65 67 68 68 68 70 70 70 71 71 71 72 72 72 74 74 74 75 75 75 78 78 79 79 79 80 80 80 81 81 82 82 83 84 84 85 85 86 87 88 88 89 89 90 90 91 92 92 92 93 93 93 17 69 10 11 12 13 49 53 64 66 73 76 77 78 80 82 83 81 171 84 173 31 37 33 41 50 60 49 131 132 54 62 53 138 139 66 75 150 64 151 152 69 73 155 156 76 158 159 77 160 161 83 85 86 86 87 32 33 39 34 38 40 35 94 37 42 95 36 43 96 41 44 45 46 49 97 98 99 100 101 102 103 104 47 48 105 106 53 107 108 52 109 110 111 112 113 50 56 54 59 64 114 115 51 55 61 63 66 116 117 57 60 65 118 119 120 121 58 68 122 62 70 71 123 124 125 67 73 126 127 67 128 129 130 72 133 134 135 74 136 137 140 141 142 143 144 145 76 146 147 77 148 149 78 153 154 79 157 162 163 164 81 82 165 83 166 84 167 168 169 170 87 88 172 89 90 174 91 175 91 92 93 176 177 178 179 180 181 6 6 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 31 17 33 32 39 2 1 32 31 38 34 40 2 1 33 18 31 35 94 1 1 34 32 37 42 95 1 1 35 33 36 43 96 1 1 36 35 44 41 45 2 1 51 50 61 55 63 2 1 55 51 60 65 118 1 1 57 54 68 58 122 2 1 78 10 75 79 157 1 1 80 11 81 82 165 1 1 81 15 83 80 166 2 1 82 14 80 84 167 1 1 83 14 29 81 168 3 1 37 17 34 46 50 56 1 1 47 41 59 54 21 57 1 1 60 19 55 67 62 135 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 9.5407 5.7014 12.7119 8.6916 12.8864 8.833 11.178 6.7087 3.6618 6.5104 4.8924 6.2892 5.1136 4.6605 6.7765 2.6064 10.468 9.0066 8.974 14.3182 7.5434 10.2782 7.1104 14.1015 7.9648 10.2897 8.1037 2.6131 6.3241 7.7193 11.0529 11.9636 9.7869 11.9636 9.4937 8.5194 11.0203 12.9538 11.5491 12.1368 8.2261 12.6763 10.0865 8.6239 7.6059 10.7287 7.2844 12.425 13.328 9.7869 9.4611 7.8149 9.6854 6.9912 8.4868 11.4636 6.0494 6.0494 6.6137 8.1935 9.4462 6.9912 10.4075 13.1377 7.8941 7.9194 7.2519 5.2536 8.7528 5.0497 5.7614 8.2952 10.3046 4.3313 7.2149 7.7025 3.5354 6.4059 5.4924 4.9969 5.8629 4.2537 5.655 3.2756 6.1166 7.3126 6.9835 5.2514 6.9852 5.2531 6.12 4.388 6.1217 10.5087 12.5355 9.214 13.5603 12.9325 11.0109 11.8568 12.0874 11.5262 12.2442 12.7474 13.0279 13.2402 10.6027 10.5144 8.8957 9.2199 7.3537 7.0395 7.858 12.0734 11.8611 7.5431 7.2189 7.8754 11.884 11.9192 11.0431 6.1666 6.1538 6.1978 7.0735 9.2254 8.8373 10.6079 10.9942 10.2071 14.7001 14.5502 7.378 7.4661 6.8171 4.9183 5.7089 10.8944 10.0295 5.0633 4.4298 5.036 6.3552 5.5829 5.1677 8.8114 8.7232 4.6666 3.8759 6.544 14.5434 14.2573 7.4867 7.8109 10.8219 9.7482 5.9043 7.7362 8.7199 2.1197 2.5347 5.7445 4.926 5.2402 4.4181 6.3447 3.8636 5.4328 3.5078 2.7498 7.278 7.6217 2 4.7139 7.5226 4.077 3.8516 4.6989 5.5017 6.1228 6.7417 4.6907 -4.1235 2.7558 0.3736 8.9237 -0.7779 8.9829 10.3733 2.7616 -3.5357 -4.7113 -4.9325 -3.3145 -7.2885 -5.7991 -6.9101 5.0651 3.7324 6.3979 3.4039 5.0651 -0.3211 -0.9589 7.6894 5.9221 10.4698 11.3999 4.14 -7.9271 -8.7294 4.3499 4.6106 3.1474 5.5848 2.2057 2.2057 5.8455 4.4709 3.4817 3.6257 3.1148 6.2863 1.4003 1.2112 1.799 6.7546 3.4081 7.2543 3.5436 7.048 7.9571 0.6234 0.4843 4.3173 7.9571 7.4328 4.578 5.5522 2.6664 7.0154 8.957 5.8129 8.2803 7.9558 8.7625 -0.3711 6.7546 3.9725 5.3064 5.5742 6.5098 9.6785 9.4699 4.359 -1.9534 10.4839 3.7535 -2.5412 -2.1345 -5.7058 -6.2058 -6.3749 -7.184 -6.167 -8.8993 -7.8224 -9.3978 -9.4008 -10.3978 -10.4008 -10.8993 -10.9023 -11.8993 2.6984 5.3453 1.6524 4.5995 5.0906 3.174 2.9434 3.7893 3.5183 3.015 3.733 5.7757 6.544 1.0568 1.849 0.6539 1.3821 2.3654 1.5468 1.2326 7.7649 6.9967 1.1806 0.4525 7.8545 6.9772 7.8533 7.8885 3.9691 3.0823 2.2066 2.2506 9.5363 8.8402 7.6936 8.4807 8.867 3.8923 2.829 9.106 8.3139 7.1966 3.451 3.5517 -0.2525 -0.889 6.1941 5.5879 4.9544 6.6884 7.1036 6.3313 9.3349 10.1271 4.8805 4.7798 -0.7067 8.1244 7.0893 -2.5107 -1.7825 10.7878 10.7717 -2.9056 11.8993 11.4685 3.7646 4.7551 -1.5681 -1.8823 -2.7008 -5.4836 -6.596 -6.8568 -7.7628 -5.5922 -5.8384 -6.1635 -7.2849 -6.7812 -9.0917 -10.7069 -10.3659 -11.2132 -11.4387 -11.9003 -12.5193 -11.8982 8 8 8 8 5 5 6 5 6 6 5 5 5 6 5 5 6 3 8 8 8 8 8 8 29 29 30 30 31 32 33 34 35 36 51 55 57 78 80 81 82 83 85 85 87 88 89 90 85 86 86 87 39 40 94 42 43 45 63 65 68 10 11 15 84 29 87 88 89 90 91 91 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC02000000100000000000000000000162C4881030000000000000005801F000001E00100820000FBCE19E0637D0B7CC1710B8432573748082802D3112A001D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobaltic;[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]ethyl] phosphate;cyanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(3+);[(2R,3S,4R)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propyl]amino]propan-2-yl] phosphate;cyanide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(3+);[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2<I>R</I>)-1-[3-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>Z</I>,7<I>S</I>,10<I>Z</I>,12<I>S</I>,13<I>S</I>,15<I>Z</I>,17<I>S</I>,18<I>S</I>,19<I>R</I>)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1<I>H</I>-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(3+);[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobalt(3+);[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cobaltic;[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]ethyl] phosphate;cyanide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57?,59-,60+,61+,62+;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FDJOLVPMNUYSCM-QJRSUKKJSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1354.567399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C63H88CoN14O14P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1355.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 476 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1354.567399 93 14 13 1 3 3 0 0 3 -1