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3 1 16 -1 19 -1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 6 7 8 8 9 10 11 12 13 14 14 15 18 18 19 19 20 20 21 21 22 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 33 33 33 34 34 35 35 36 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 43 44 45 46 46 46 47 47 47 48 48 49 49 50 51 51 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 70 70 70 71 71 71 73 73 74 74 75 75 75 76 76 76 78 78 79 80 80 83 83 86 86 86 87 87 88 88 88 89 89 90 90 90 91 91 92 92 92 3 18 19 20 21 22 11 15 16 17 94 95 96 73 87 69 72 77 80 170 81 82 83 84 85 89 180 91 31 34 32 35 39 42 40 41 51 52 52 59 73 69 153 154 72 155 156 77 162 163 81 90 167 82 168 169 84 173 174 85 175 176 32 33 43 36 93 38 53 54 38 44 37 45 37 55 97 56 58 57 98 44 46 45 48 47 50 49 50 99 100 101 60 62 49 61 65 48 66 67 63 102 64 103 104 59 68 105 69 106 107 108 109 110 72 111 112 70 113 114 71 115 116 117 118 119 74 120 121 122 77 123 124 125 126 127 75 128 129 76 130 131 132 133 134 135 136 137 138 139 140 78 141 81 142 143 82 144 145 80 146 79 147 84 148 149 85 150 151 79 86 88 83 152 87 157 158 159 160 89 161 164 165 166 171 172 91 177 178 92 179 181 182 183 6 6 6 6 6 6 1 1 1 2 1 1 1 1 1 2 2 2 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 2 2 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 2 1 1 1 1 1 1 1 2 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 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 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 31 18 32 33 43 1 1 32 19 31 36 93 1 1 33 31 53 38 54 2 1 36 32 37 55 97 1 1 37 35 36 56 58 1 1 38 33 34 57 98 1 1 46 39 61 49 65 2 1 48 40 63 47 102 2 1 49 42 64 46 103 2 1 73 4 80 23 146 2 1 80 8 73 83 152 1 1 83 11 80 87 157 1 1 87 4 83 89 161 1 1 91 15 90 92 179 1 1 35 19 37 45 40 62 1 1 39 20 46 44 34 60 1 1 41 21 47 50 42 104 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 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9.2508 7.1871 9.3559 7.1352 8.9996 10.3698 8.1804 10.2466 10.0697 10.0733 3.3609 4.6524 4.6036 3.4277 8.0579 10.0647 8.2925 10.7487 8.9568 10.8873 10.8829 7.1602 4.5258 4.4481 7.1559 7.2963 11.7396 11.7556 8.0508 11.7466 8.3554 3.5272 4.2726 5.0683 4.6254 7.7104 7.7644 8.8531 4.6825 6.1944 4.3711 3.908 4.6525 8.2649 9.577 9.999 7.1829 4.7529 3.9641 3.8988 3.7271 4.5869 3.4956 4.2346 5.6562 6.1439 6.1567 5.6557 4.5052 4.116 4.9016 7.8063 7.156 6.5679 9.7829 9.8728 6.5157 7.1104 7.7548 9.3553 9.5615 10.3453 10.9757 8.685 7.8202 7.6758 10.5314 10.7973 9.9617 9.634 10.5108 10.5055 10.0762 4.5205 4.0329 3.9837 4.4847 8.898 10.0618 8.0975 8.8202 10.7731 10.1428 6.9714 2 2.6655 2.205 2.0558 7.3127 12.0631 12.2939 11.448 8.6627 9.3038 10.1673 11.4342 12.2821 12.0591 3.1634 3.4184 3.0326 5.8478 7.7411 8.331 5.9153 6.5313 12.7328 11.739 2.9366 3.2388 4.8876 9.5215 5.4438 5.5616 4.6928 1.8817 -5.9248 1.893 -4.7945 2.6458 1.872 5.8987 -4.3119 -3.1586 6.9665 -5.9238 -1.2516 3.8513 -6.7191 -5.3482 -6.7554 -6.9225 2.7265 0.9555 2.8092 1.0577 -1.6098 -3.1346 4.255 0.806 6.59 -2.904 6.6972 -2.3987 5.5676 2.6028 1.0381 3.3854 3.6128 0.1108 0.2957 -0.3219 4.003 3.6334 0.1304 1.161 2.6853 2.3758 4.0238 -0.2806 4.0649 0.3782 -0.2393 3.4474 1.9232 -1.9052 -2.3696 4.0051 2.8305 0.1568 -1.2557 4.9909 -0.6415 -2.8475 5.0225 4.869 -1.2798 -1.2052 3.582 4.8788 0.8377 -0.3245 -1.4378 3.6353 -1.613 5.3501 0.9449 -4.0295 -3.3225 -1.9123 4.5075 5.7859 -1.9127 -2.8551 -4.3166 -2.5468 6.338 -5.2589 -1.8252 4.6421 -1.4167 -5.5543 -3.3591 -6.5068 -3.8379 -4.4144 -3.8087 1.2617 1.577 2.2862 2.0076 0.8067 4.3667 2.9797 2.2352 1.772 -0.6366 4.0349 1.918 -2.3668 4.4176 4.5326 3.3463 2.4865 2.3147 -0.1342 -0.433 -1.8615 -1.231 4.9794 5.5994 -0.054 -0.8397 -1.229 5.0536 5.6417 4.9915 4.4195 5.2115 -1.255 -1.8993 -1.3046 -1.7131 -0.9432 2.9625 3.4503 5.239 5.3834 4.5185 0.287 1.1225 1.3884 -0.7656 -0.7603 0.1165 -0.8178 -1.0071 -1.6376 5.3615 4.7416 -3.9004 -3.9425 -2.5008 -2.2378 5.127 4.6392 -3.726 4.0258 4.8686 0.2312 1.2947 -6.0944 -1.9551 -1.1092 -0.8783 -5.6541 7.1585 6.5201 -3.8946 -3.6715 -2.8236 -2.5247 7.3097 6.3075 -4.8474 -6.5902 -7.1263 -2.1366 -3.0164 5.651 6.0579 -3.6492 -4.3867 -4.3358 -7.3097 -4.302 -3.4332 -3.3154 8 8 8 8 6 5 6 5 5 6 6 6 6 8 8 8 8 6 8 8 5 6 6 5 22 22 23 23 31 32 33 36 37 38 46 48 49 51 51 59 68 73 74 78 80 83 87 91 51 52 52 59 43 93 54 55 58 57 65 63 64 59 68 74 78 146 79 79 8 157 89 92 -1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC02000000100000000000000000000162C5891030408100000010005801F000001E00100820000FBCE19E0637D0B7CC1710A8432573748082802D3112A001D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxonium;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propanoylamino]ethyl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxonium;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propyl]amino]propan-2-yl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidanium;cobalt;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</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>,4<I>Z</I>,7<I>S</I>,9<I>Z</I>,12<I>S</I>,13<I>S</I>,14<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-21-id-3-yl]propanoylamino]propan-2-yl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidanium;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propanoylamino]propan-2-yl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidanium;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propanoylamino]propan-2-yl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxonium;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propanoylamino]ethyl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C62H90N13O14P.Co.H2O/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;;/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);;1H2/p-1/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 ITFLMCXLENHUAD-WZHZPDAFSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1347.582715 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C62H91CoN13O15P- Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1348.4 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(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)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)O.[OH3+].[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[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(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/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)O.[OH3+].[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1347.582715 92 14 14 0 3 3 0 0 3 1000