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0.7924 1.1909 3.135 5.7331 4.3301 7.136 5.7331 7.4651 8.7297 7.9326 0 0.5369 8.6667 11.8715 14.1368 13.6035 47.6798 47.2812 50.0224 49.2253 49.2948 45.8498 45.6228 46.4698 45.6228 48.7578 51.0268 5.6655 8.4714 5.6655 7.0684 7.9344 8.4714 9.1914 21.7485 15.4962 1.3849 2.5152 9.9555 9.1817 13.2084 3.5846 14.2762 4.1511 1.3859 11.1609 5.7328 0.5905 1.9614 0.3871 0.5543 24.9282 21.7485 26.0234 26.5615 34.7391 36.7738 30.5515 31.498 29.998 22.7166 28.998 24.7166 24.2166 26.2166 18.682 30.498 21.7408 28.998 18.0278 18.9281 21.0159 19.2371 22.0159 17.1681 17.1681 41.8155 40.3155 42.8155 44.8155 44.8155 41.305 31.3558 32.8558 30.8558 51.5379 10.0362 8.2652 10.1189 8.3674 5.6998 4.175 8.8713 11.5647 8.1157 13.8997 4.4056 14.0069 12.8772 4.4039 22.5575 20.9395 21.7166 30.498 19.7166 21.7513 20.1958 13.9574 10.9574 12.4574 10.9574 41.3155 39.8155 40.3329 38.2636 38.305 39.8083 38.3117 29.3558 48.5379 51.5379 9.9125 8.3478 10.6951 10.9224 7.4205 11.3127 7.6053 9.2027 10.943 6.9878 7.4401 8.4707 9.995 11.3335 11.3746 7.0291 7.6879 9.229 10.7571 7.0704 9.2328 5.4045 11.3148 4.94 10.1402 12.3005 7.4664 6.054 6.6682 12.1787 10.8917 12.3322 6.1045 4.4621 12.1885 6.0299 8.1473 6.9851 5.8719 12.6598 10.945 5.6967 3.2802 8.2546 11.8172 5.3974 3.9872 13.0956 5.397 4.4546 2.9931 13.6476 4.7629 2.0507 11.9518 5.3102 1.7554 5.893 3.9506 0.8029 3.4718 2.8953 3.2744 30.9282 31.2329 29.9282 30.4282 29.6235 31.4282 32.1835 29.4282 31.9282 30.9282 29.9282 32.3897 32.9278 28.4282 33.3402 33.5464 27.9282 34.4969 26.9282 26.4282 34.7032 35.2412 26.4282 25.4282 25.4282 24.9282 26.9282 22.2485 21.2485 22.5532 20.9438 23.5037 21.7485 23.71 24.6605 24.8667 25.8172 35.253 35.2491 36.2946 36.1132 36.8084 36.1093 36.9734 36.2738 34.385 35.2738 36.9696 37.8337 36.7738 37.8298 34.7738 37.8414 38.6939 35.2738 36.2738 38.6901 37.7738 33.7738 39.5541 39.5619 34.7738 39.5503 40.4144 22.5515 40.4105 41.2823 21.5515 21.0515 23.0515 21.5515 22.5515 22.5515 23.4175 24.0515 23.0515 24.5515 25.5515 26.0515 26.0515 27.0515 27.5515 28.5515 29.0515 29.0515 30.0515 29.998 30.498 29.498 30.8641 29.132 29.998 23.2166 22.7166 24.2166 24.7166 21.2166 21.2166 20.2166 29.998 21.7513 20.2166 25.7166 21.2374 19.6819 20.1958 30.498 19.6819 21.7408 19.6925 21.2374 29.998 14.5452 15.4962 12.9574 16.3053 14.5452 12.4574 14.2362 17.2188 11.4574 12.9574 19.5159 20.5159 18.9281 11.4574 21.0159 17.9771 17.9771 10.9574 41.8155 42.8155 43.3155 41.3155 41.8155 41.3155 44.3155 41.8155 40.3155 40.3155 41.3155 39.8155 40.3155 39.8155 38.7739 39.8017 38.8017 40.305 38.8084 31.3558 30.8558 30.8558 29.8558 32.3558 31.3558 29.8558 29.3558 50.0379 49.5379 49.5379 48.5379 51.0379 48.0379 11.6764 8.1164 9.6816 8.8053 8.7764 11.3446 6.673 9.2277 11.7273 11.8423 4.9429 10.656 9.7961 9.6244 12.2891 12.909 7.1755 6.8767 5.4482 6.0786 7.2556 6.47 6.0807 11.7292 12.5211 10.2722 10.76 12.3633 12.9514 12.3011 5.5966 6.3665 12.5487 12.6931 11.8282 6.0547 5.4104 6.005 7.5966 8.4322 8.698 6.5441 6.5494 7.4262 6.4919 12.6712 12.0513 6.3025 5.6721 3.3743 12.4367 11.9488 4.7902 5.1031 3.3672 2.7142 11.3354 12.1782 7.5409 8.6044 1.4414 1.6556 5.3546 6.2005 6.4313 14.4682 13.8298 3.4151 3.6381 4.4861 4.785 14.6193 13.6172 3.3351 0.7195 0.1834 12.9607 13.3675 4.3499 3.896 3.6605 2.923 2.5159 0 2.7007 3.5094 3.8481 31.3648 29.083 30.0135 30.8429 29.0566 29.3143 31.9032 31.9032 32.0556 31.9282 32.5482 31.9282 31.5108 30.8206 30.0359 29.3456 31.77 32.3023 33.3418 33.3892 32.5137 28.1182 33.9599 33.4276 32.9268 33.4591 28.2382 35.0863 27.0108 26.3206 34.0965 34.831 35.3098 35.6553 35.7027 34.8272 24.8082 24.8456 25.5359 24.4533 24.4533 26.6182 27.5482 24.3082 23.0985 20.3985 22.6494 20.6345 20.3769 23.5911 24.1234 23.1472 20.3498 23.6226 23.0903 24.7478 25.2801 24.7794 24.247 26.6128 34.6389 35.0348 36.1885 36.8783 36.7234 36.3275 37.2875 37.2782 35.4992 35.895 36.9758 34.0771 33.8469 34.6929 36.3594 36.7553 38.4438 38.048 37.2197 37.6155 38.1493 38.3795 37.5335 39.2296 38.0799 38.4758 37.7738 38.3938 37.7738 33.7738 33.1538 33.7738 40.1643 39.7684 39.8698 40.1 39.2539 35.3107 34.4638 34.2368 38.9401 39.336 40.4168 36.4638 39.7905 40.4081 41.0305 41.5903 41.8205 40.9744 21.6591 20.9689 20.5765 20.5765 20.9689 21.6591 23.1715 22.5515 21.9315 23.7275 23.9544 23.1075 24.3615 22.5145 23.3615 23.5884 24.2415 26.5884 26.3615 25.5145 25.7415 27.3615 27.2415 29.5884 29.3615 28.5145 28.7415 30.6341 29.9438 31.1715 30.808 29.0231 29.0231 31.1741 31.401 30.5541 28.822 28.5951 29.442 22.5966 22.6089 23.2992 23.9066 31.808 25.0266 31.118 29.688 29.5231 29.5231 22.3712 25.6089 26.2992 19.062 23.0266 30.973 30.973 25.3366 24.5266 22.2765 22.0528 21.205 20.2282 19.3804 19.1567 19.8837 26.8366 30.188 13.0651 12.3748 15.8593 16.652 14.3536 13.6465 14.0446 14.8258 17.6648 16.8721 13.5774 19.9018 21.1359 20.4333 21.1236 10.3374 11.2674 18.5942 10.4205 10.6474 11.4943 21.6359 18.8223 22.3259 16.6017 42.1255 42.7079 43.3982 43.4232 42.7329 40.6955 42.4355 40.0055 41.6255 39.1955 39.1955 40.7905 40.7905 41.5055 45.4355 38.4598 37.685 38.6238 37.6917 32.9385 32.2482 31.8308 31.8308 29.5458 29.8928 29.0458 28.8189 31.0458 33.4758 31.1658 49.8479 49.8479 48.2279 47.4179 52.1579 51.2279 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 3 8 8 3 3 3 3 5 6 6 6 6 6 6 5 6 6 8 8 8 8 8 6 8 5 6 5 6 8 8 8 8 8 8 8 8 8 8 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 58 58 59 59 70 70 72 72 73 73 74 74 75 75 76 76 77 77 81 81 82 82 83 83 84 84 86 86 87 87 89 91 94 95 98 103 107 108 110 110 122 127 131 135 137 139 142 145 150 152 153 154 158 175 179 180 181 189 195 196 196 198 201 203 205 206 239 244 246 247 248 248 250 252 253 255 256 264 269 269 274 275 282 287 287 289 290 291 291 295 297 297 301 301 302 303 309 309 310 312 265 268 110 112 112 122 248 249 250 253 249 262 259 262 264 268 272 277 273 277 295 297 296 298 298 300 299 300 304 307 311 314 106 113 114 115 117 123 119 121 122 127 135 137 59 138 138 9 12 148 151 160 402 403 164 19 446 447 183 197 204 198 201 203 207 206 212 207 26 28 30 31 250 252 256 255 259 257 257 265 272 273 590 39 79 289 290 292 293 292 293 296 298 299 302 303 307 304 310 311 312 314 1 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE026000001000000000000000000001E2C589123C78F1E3400016207891FE00001E04100820000FFCE5DF06BFFFB7CC1718BC4337F77C8682F8AD777AB809D8B5FD7CD88F7FFAF6FDFB9E7DA8EFD733FBF9E7FEFFF39FC9000340001800209200068000300041000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(4Z,9Z,14Z)-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-tetrahydrocorrin-3-yl]propanoylamino]ethyl] phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;cyanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol;(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;cobalt(2+);3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] 1-[[1-oxo-3-[(4Z,9Z,14Z)-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-tetrahydrocorrin-3-yl]propyl]amino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;3-pyridinecarboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol;cyanide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,3<I>Z</I>)-3-[(2<I>E</I>)-2-[(1<I>R</I>,3<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-7<I>a</I>-methyl-1-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3<I>a</I><I>S</I>,4<I>S</I>,6<I>a</I><I>R</I>)-2-oxo-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2<I>S</I>)-2-[[4-[(2-amino-4-oxo-1<I>H</I>-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);3-[[(2<I>R</I>)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3,4-dihydroxy-2<I>H</I>-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4<I>Z</I>,9<I>Z</I>,14<I>Z</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-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2<I>S</I>,3<I>S</I>,4<I>R</I>)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2<I>R</I>)-2,5,7,8-tetramethyl-2-[(4<I>R</I>,8<I>R</I>)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)-2H-furan-5-one;cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol;5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]valeric acid;(2S)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [1-methyl-2-[3-[(4Z,9Z,14Z)-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-tetrahydrocorrin-3-yl]propanoylamino]ethyl] phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-quinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;2-methyl-4,5-dimethylol-pyridin-3-ol;nicotinamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;thiamin;cyanide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H88N13O14P.C29H50O2.C27H44O.C20H30O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H17NO5.C8H11NO3.C6H6N2O.C6H8O6.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;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5-2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5;1-2;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);20-22,30H,9-19H2,1-8H3;12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);2,5,7-10H,1H2;;/q;;;;;;+1;;;;;;-1;+2/p-1/b42-23-,54-32-,55-33-;;22-12+,23-13-;9-6+,12-11+,16-8+,17-13+;;;;;;;;;;/t;21-,22-,29-;21-,24+,25-,26+,27-;;12-;11-,12+,14-;;6-,7-,9-;7-;;;2-,5+;;/m.11.00.00..0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WXLVZXYWNABBEF-VOSUULAESA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4469.259349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C226H325CoN35O49PS2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4470 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.CC(C)(CO)C(C(=O)NCCC(=O)O)O.[C-]#N.C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Co+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C(C6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O.CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O.[C-]#N.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.[Co+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1470 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4467.252640 314 31 18 13 9 9 0 0 14 -1