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5.7994 7.5315 46.6113 4.3511 4.2696 6.1233 6.0613 6.3603 6.3532 7.1873 0.576 0.4374 7.5513 1.6538 1.5149 10.1184 4.8737 32.8295 32.8295 31.0777 5.6343 5.6343 7.3942 8.3003 46.1761 47.9082 48.7742 46.1761 34.5733 30.249 27.6109 27.6109 25.8509 24.9849 24.1188 4.9334 48.3433 48.3433 3.4857 3.4455 3.0748 4.4544 4.4141 3.6923 3.0335 6.2438 5.9994 3.651 5.9581 6.9474 6.9474 5.2372 6.7615 5.1753 7.3583 2.7557 7.3789 6.7408 7.379 7.2551 2.29 5.8028 2.2429 3.5368 2.0431 3.5244 2.7034 7.3559 8.3698 5.1871 6.9996 7.2508 6.1804 5.1352 8.2466 8.0697 8.0733 2.6036 1.3609 2.6524 6.0579 1.4277 8.7487 6.2925 8.0647 6.9568 8.8872 8.8829 5.1602 2.4481 2.5258 5.1559 9.7396 5.2963 6.0508 9.7556 9.7466 6.3554 1.5272 2.2726 3.198 16.1792 17.1254 16.1792 17.709 17.1254 15.3132 17.4361 15.3132 16.1792 14.4471 14.4471 16.7682 18.4146 15.3132 18.7252 14.4471 19.7038 14.4471 20.0144 20.3716 13.5811 15.3132 13.5811 15.3132 20.9929 19.3466 14.4471 16.1792 31.8785 31.8785 30.9322 30.9322 30.6216 33.4173 29.6431 29.3324 28.3539 28.0432 44.6249 45.6248 44.6249 46.1282 43.7188 47.1282 47.6315 42.8248 45.1215 42.8248 48.6315 49.1348 41.9588 50.1348 41.9588 47.1348 50.6382 41.0928 41.0928 51.6382 41.9588 41.9588 52.1415 50.1415 40.2268 53.1415 53.6448 45.6892 54.6448 53.1482 45.6892 46.5553 46.5553 47.4213 47.4213 44.6892 45.1892 46.5553 48.2873 47.4213 47.4213 46.5553 48.2873 48.2873 49.1533 49.1533 48.2873 50.0194 50.0194 28.4797 29.3457 27.6136 27.9797 28.9797 30.2117 4.7682 5.6343 4.7682 31.9438 3.9022 4.7682 6.5003 32.8098 4.7682 3.8743 6.5003 3.9022 2.9682 3.8743 2.9682 33.6758 7.3942 2.1041 2.1041 8.3003 46.9852 46.6761 46.1761 47.2639 45.3671 47.0422 47.9362 46.8572 47.0422 47.9082 17.5295 17.5295 16.7204 48.7742 18.3955 17.0295 18.0295 49.6402 35.4374 35.4335 36.2976 36.3053 33.7053 32.8412 36.2937 32.8451 31.9733 31.1131 31.981 31.1092 29.381 28.5169 28.5169 26.7169 26.7169 25.8509 24.9849 4.9334 5.7994 4.0674 4.0674 4.9334 6.6654 5.7994 3.2013 47.4773 46.6113 48.3433 46.6113 47.4773 47.4773 4.1944 2.6825 2.332 2.3031 3.1794 7.577 6.2649 7.999 2.7529 1.9641 5.1829 1.8988 1.7271 2.5869 4.1567 3.6557 1.4956 2.2346 3.6562 4.1439 2.5053 2.116 2.9016 7.7829 7.8728 8.3453 8.9756 5.8063 5.156 4.5679 7.3553 7.5615 6.685 5.8202 5.6758 4.5157 5.1104 5.7547 8.5314 8.7973 7.9617 7.634 8.5108 8.5055 8.0762 1.9837 2.4847 2.5205 2.0329 6.6707 8.7732 8.1428 6.1672 6.8383 8.0618 4.6065 0 0.6655 0.205 0.0558 5.2703 6.6627 10.0631 10.2939 9.448 7.3038 8.1673 9.4342 10.2821 10.0591 1.1634 1.4184 1.0326 3.7864 5.7411 6.331 10.7328 9.739 4.256 5.2293 0.9366 1.2388 2.763 7.5215 3.433 3.7717 2.9629 17.9651 16.2691 18.1699 18.1699 16.8744 17.6628 15.7117 14.9146 16.8294 16.7992 16.1792 15.5592 14.2351 13.8366 13.8366 14.2351 17.2297 16.3542 16.3068 18.8286 15.8501 18.3112 13.9102 20.3104 20.207 19.9101 20.7857 20.8331 13.3691 12.9705 13.5811 15.5252 15.9237 21.1208 21.5996 20.8651 19.808 18.9325 18.8851 14.0486 14.8457 16.7161 16.1792 12.7151 31.8774 31.8774 30.3198 30.3949 31.1833 31.2354 30.6421 33.0211 33.0211 29.0293 29.6225 29.9462 29.353 27.7401 28.3333 26.8721 45.5148 46.2066 45.2357 44.8339 46.2382 45.5464 44.1124 43.3142 47.0182 47.71 47.0115 44.5834 45.4294 45.6596 48.5215 49.2133 49.2449 48.553 50.0248 50.7166 47.673 46.8269 46.5967 50.9502 51.5281 52.2199 42.5788 41.9588 41.3388 41.3388 41.9588 42.5788 52.2515 51.5597 50.6796 49.8336 49.6034 39.9168 39.6898 40.5368 53.0315 53.7233 53.0248 39.6898 54.6424 55.2648 54.6472 53.6863 52.8402 52.61 45.0787 45.4772 46.1567 46.9538 47.6333 48.0319 44.6892 44.0692 44.6892 45.7262 44.8792 44.6523 46.0183 48.5973 48.8242 47.9773 47.9582 46.8653 46.0183 46.2453 48.8242 47.7504 49.6903 48.5973 47.7504 47.9773 50.5563 49.8073 49.4088 50.8854 28.8087 27.2151 28.0122 28.5166 27.6697 27.4427 28.4427 29.2897 29.5166 4.7682 29.8826 6.2448 5.8463 5.3052 31.0777 26.2107 31.5452 32.3423 3.3653 33.2083 32.4113 3.8815 4.5128 4.1143 3.8815 3.3653 5.6343 33.2773 34.0743 2.4992 2.4162 1.5684 1.7921 1.7921 1.5684 2.4162 8.836 3.0362 35.0788 45.5656 45.9641 47.6946 47.7779 44.7775 47.7446 48.5259 48.1278 46.4265 46.3432 47.9082 18.2868 17.5295 18.6075 19.0061 46.1761 45.6392 47.1928 49.3302 50.1772 49.9502 16.6634 15.3086 18.9324 16.6938 34.8992 35.2192 34.8233 36.5119 36.9078 34.5757 33.3832 31.9709 31.9834 30.5711 30.2514 29.7777 28.9807 37.7075 37.1554 29.0527 25.8509 23.5819 24.1188 4.7213 4.3228 7.064 6.2669 6.3363 2.8913 2.6644 3.5113 2.6644 5.7994 8.0684 46.0744 48.8803 46.0744 47.4773 48.3433 48.8803 17.6573 12.5963 8.3132 9.884 5.1588 4.7898 5.9201 13.3604 12.5866 16.6133 6.9896 17.6811 7.556 4.7908 14.5659 9.1377 3.9955 5.3664 3.7921 3.9593 19.1177 9.884 14.159 14.6971 24.4017 26.4364 20.2141 19.6336 18.1336 17.1336 24.0412 26.0412 25.5412 27.5412 18.6336 20.0066 23.0653 7.6904 13.1176 15.2054 13.4266 16.2054 11.3575 11.3575 26.1 24.5967 27.0867 29.1 29.0934 25.5459 32.6804 34.1804 32.1804 37.5854 13.4412 11.6702 13.5238 11.7723 9.1048 7.58 12.2763 14.9696 11.5206 17.3047 7.8106 17.4118 16.2822 7.8089 10.693 9.075 18.6336 23.0412 21.0412 23.0758 21.5204 3.62 0.62 2.12 0.62 25.59 24.0734 24.5805 22.5112 22.5459 24.0459 22.5459 30.6804 34.5854 37.5854 13.3174 11.7527 14.1 14.3274 10.8254 14.7176 11.0103 12.6077 14.348 10.3928 10.845 11.8757 13.3999 14.7384 14.7795 10.434 11.0929 12.634 14.162 10.4753 12.6378 8.8094 14.7197 8.345 13.5451 15.7055 10.8714 9.4589 10.0731 15.5837 14.2966 15.7371 9.5094 7.8671 15.5934 9.4348 11.5523 10.3901 9.2768 16.0647 14.3499 9.1017 6.6851 11.6595 15.2221 8.8023 7.3921 16.5005 8.8019 7.8595 6.398 17.0526 8.1678 5.4557 15.3567 8.7151 5.1603 9.2979 7.3556 4.2079 6.8768 6.3002 6.6793 25.1177 25.4224 24.1177 24.6177 23.8129 25.6177 26.3729 23.6177 26.1177 25.1177 24.1177 27.1172 26.5791 22.6177 27.5297 22.1177 27.7359 21.1177 28.6864 26.9916 20.6177 20.6177 19.6177 19.6177 28.8926 29.4307 19.1177 21.1177 10.384 9.384 10.6888 9.0793 11.6393 9.884 11.8455 12.796 13.0022 13.9528 24.9156 24.9117 25.9572 25.7758 26.471 25.7719 26.636 25.9364 24.0476 24.9364 26.6322 27.4963 26.4364 27.4924 24.4364 27.504 28.3565 24.9364 25.9364 28.3527 27.4364 23.4364 29.2168 29.2245 24.4364 29.2129 30.077 12.2141 30.0731 30.9449 11.2141 10.7141 12.7141 11.2141 12.2141 12.2141 13.0801 13.7141 12.7141 14.2141 15.2141 15.7141 15.7141 16.7141 17.2141 18.2141 18.7141 18.7141 19.7141 18.1336 18.6336 17.6336 18.9996 17.2675 18.1336 24.5412 24.0412 25.5412 18.1336 26.0412 22.5412 22.5412 18.6336 21.5412 23.0758 21.5412 27.0412 22.562 21.0065 21.5204 18.1336 21.0065 23.0653 21.017 22.562 4.2078 5.1588 2.62 5.9679 4.2078 2.12 3.8988 6.8814 1.12 2.62 13.7054 14.7054 13.1176 1.12 15.2054 12.1665 12.1665 0.62 26.0934 27.0934 27.5967 25.5967 26.0867 25.5834 28.5967 24.5834 26.08 24.5767 24.08 25.5767 24.57 24.0667 23.0251 24.0459 23.0459 24.5459 23.0459 32.6804 32.1804 32.1804 31.1804 33.6804 32.6804 31.1804 30.6804 36.0854 35.5854 35.5854 34.5854 37.0854 34.0854 15.0813 11.5214 13.0866 12.2102 12.1814 14.7495 10.078 12.6326 15.1322 15.2472 8.3478 14.0609 13.2011 13.0293 15.6941 16.314 10.5804 10.2817 8.8531 9.4836 10.6606 9.8749 9.4856 15.1341 15.9261 13.6771 14.1649 15.7682 16.3564 15.7061 9.0016 9.7714 15.9537 16.098 15.2331 9.4596 8.8153 9.41 11.0016 11.8371 12.103 9.949 9.9543 10.8311 9.8968 16.0761 15.4562 9.7075 9.077 6.7793 15.8416 15.3538 8.1951 8.5081 6.7721 6.1191 14.7404 15.5832 10.9458 12.0093 4.8463 5.0605 8.7596 9.6054 9.8363 17.8731 17.2347 6.82 7.0431 7.891 8.1899 18.0243 17.0221 6.74 4.1244 3.5884 16.3656 16.7725 7.7549 7.301 7.0655 6.3279 5.9209 3.4049 6.1056 6.9144 7.253 25.5543 23.2724 24.2029 25.0324 23.246 23.5037 26.0926 26.0926 26.2451 26.1177 26.7377 26.1177 25.7003 25.01 24.2253 23.5351 27.5313 27.5787 26.7032 26.1177 22.3077 27.9911 22.4277 27.8637 29.2757 26.5775 26.5301 27.4056 21.2003 20.51 18.9977 19.0351 19.7253 28.2859 29.0205 29.4993 29.8448 29.8922 29.0166 18.6427 18.6427 20.8077 21.7377 18.4977 11.234 8.534 10.7849 8.7701 8.5124 11.7266 12.2589 11.2827 8.4854 11.7581 11.2258 12.8834 13.4157 12.9149 12.3826 14.7483 24.3016 24.6974 25.8511 26.5409 26.386 25.9901 26.9501 26.9408 25.1618 25.5577 26.6384 23.7397 23.5095 24.3555 26.022 26.4179 28.1064 27.7106 26.8823 27.2781 27.8119 28.0421 27.1961 28.8923 27.7425 28.1384 27.4364 28.0564 27.4364 23.4364 22.8164 23.4364 29.8269 29.4311 29.5324 29.7626 28.9165 24.9733 24.1264 23.8994 28.6027 28.9986 30.0794 26.1264 29.4531 30.0707 30.6931 31.2529 31.4831 30.637 11.3217 10.6315 10.2391 10.2391 10.6315 11.3217 12.8341 12.2141 11.5941 13.3901 13.617 12.7701 14.0241 12.1771 13.0241 13.251 13.9041 16.251 16.0241 15.1771 15.4041 17.0241 16.9041 19.251 19.0241 18.1771 18.4041 20.2967 19.6064 20.8341 18.9436 17.1586 17.1586 19.3096 19.5365 18.6896 16.9575 16.7306 17.5775 23.9212 19.9436 23.9335 24.6238 25.2312 19.2536 17.8236 17.6586 17.6586 26.3512 19.1085 19.1085 23.6958 26.9335 27.6238 20.3866 24.3512 26.6612 17.6586 17.6586 25.8512 23.6011 23.3774 22.5296 21.5528 20.705 20.4813 21.2083 28.1612 18.3236 2.7277 2.0374 5.5219 6.3146 4.0162 3.3091 3.7072 4.4884 7.3274 6.5347 3.24 14.0912 15.3254 14.6227 15.313 0 0.93 8.2568 0.0831 0.31 1.1569 15.8254 13.0117 16.5154 10.7911 26.4013 27.6752 26.9834 27.0149 27.7067 24.97 24.2754 26.7 23.46 25.8846 23.4534 25.0465 25.0434 25.7921 29.72 22.713 21.9259 22.8559 21.9259 34.263 33.5728 33.1554 33.1554 30.8704 31.2174 30.3704 30.1435 32.3704 34.8004 32.4904 35.8954 35.8954 34.2754 33.4654 38.2054 37.2754 8.3132 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 5 6 6 6 5 6 6 8 8 8 8 8 6 8 3 6 5 6 8 8 8 8 8 8 8 8 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 58 58 59 59 71 71 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 98 103 107 108 110 110 122 127 131 135 137 139 142 145 150 152 153 154 158 168 174 180 181 182 190 196 197 197 199 202 204 206 207 240 245 247 249 250 250 253 254 255 257 258 265 270 270 275 276 283 288 288 290 291 292 292 296 298 298 302 302 303 304 310 310 311 313 266 269 110 112 112 122 250 251 253 255 251 264 261 264 265 269 273 278 274 278 296 298 297 299 299 301 300 301 305 308 312 315 106 113 114 115 117 123 119 121 122 127 135 137 59 138 138 10 13 148 151 160 403 404 163 171 20 447 448 184 198 205 199 202 204 208 207 213 208 27 30 31 32 253 254 258 257 261 259 259 266 273 274 593 39 79 290 291 293 294 293 294 297 299 300 303 304 308 305 311 312 313 315 1 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE026400001000000000000000000001E2C589123C78F1E3400016207891FE00001E04100820000FFCE5DF06BFFFB7CC1718BC4337F77C8682F8AD777AB809D8B5FD7CD88F7FFAF6FDFB9E7DA8EFD733FBF9E7FEFFF39FC9000340001800209200068000300041000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-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;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide;[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;hydrochloride 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)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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+);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[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;hydrochloride 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>)-1-[(<I>E</I>,2<I>R</I>,5<I>R</I>)-5,6-dimethylhept-3-en-2-yl]-7<I>a</I>-methyl-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+);(2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3,4-dihydroxy-2<I>H</I>-furan-5-one;2,4-dihydroxy-<I>N</I>-(3-hydroxypropyl)-3,3-dimethylbutanamide;[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;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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+);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[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;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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;3,3-dimethyl-2,4-bis(oxidanyl)-N-(3-oxidanylpropyl)butanamide;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;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-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;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyramide;[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;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H88N13O14P.C29H50O2.C28H44O.C20H30O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H19NO4.C8H11NO3.C6H6N2O.C6H8O6.CN.ClH.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)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;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(2,6-12)7(13)8(14)10-4-3-5-11;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;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;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);7,11-13H,3-6H2,1-2H3,(H,10,14);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);2,5,7-10H,1H2;;1H;/q;;;;;;+1;;;;;;-1;;+2/p-1/b42-23-,54-32-,55-33-;;10-9+,23-12+,24-13-;9-6+,12-11+,16-8+,17-13+;;;;;;;;;;;/t;21-,22-,29-;20-,22+,25-,26+,27-,28+;;12-;11-,12+,14-;;6-,7-,9-;;;;2-,5+;;;/m.10.00.0...0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OEAZWGYJQSTMHE-XLYNUAQISA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4503.256763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C227H328ClCoN35O48PS2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4505 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)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.CC(C)(CO)C(C(=O)NCCCO)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.Cl.[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](/C=C/[C@H](C)C(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(C(=O)NCCCO)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.Cl.[Co+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1460 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4501.250053 315 32 18 14 10 10 0 0 15 -1