CID
int64 1
172M
| smiles
large_stringlengths 1
3.78k
| molecular_formula
large_stringlengths 1
110
⌀ |
|---|---|---|
80,382,286 | CC(C)CC(NC(=O)c1n[nH]c(C(C)C)n1)C(=O)N(C)C | C14H25N5O2 |
80,382,287 | CCCc1nc(C(=O)Nc2ccc(S(C)(=O)=O)nc2)n[nH]1 | C12H15N5O3S |
80,382,288 | CCc1nc(C(=O)Nc2ccc(N(C)C)cc2C)n[nH]1 | C14H19N5O |
80,382,289 | OC(Cc1ccc(F)c(F)c1)c1ccc(Br)s1 | C12H9BrF2OS |
80,382,290 | OC(Cc1c(F)cccc1F)c1ccc(Br)s1 | C12H9BrF2OS |
80,382,291 | CC(Cc1ccccc1Cl)NC(=O)c1n[nH]c(C2CC2)n1 | C15H17ClN4O |
80,382,292 | CC(Cc1ccccc1Cl)NC(=O)c1n[nH]c(C(C)C)n1 | C15H19ClN4O |
80,382,293 | COC(=O)c1cc(C)ccc1NC(=O)c1n[nH]c(C)n1 | C13H14N4O3 |
80,382,294 | CC(CN1CCOCC1)NC(=O)c1n[nH]c(C(C)C)n1 | C13H23N5O2 |
80,382,295 | CCCNC(=O)c1cccc(NC(=O)c2n[nH]c(C)n2)c1 | C14H17N5O2 |
80,382,296 | CCc1nc(C(=O)Nc2ccccc2-n2ccnn2)n[nH]1 | C13H13N7O |
80,382,297 | Cc1nc(C(=O)Nc2ccc(N(C)C)cc2C)n[nH]1 | C13H17N5O |
80,382,298 | Cc1cc(N(C)C)ccc1NC(=O)c1n[nH]c(C2CC2)n1 | C15H19N5O |
80,382,299 | Cc1cc(N(C)C)ccc1NC(=O)c1n[nH]c(C(C)C)n1 | C15H21N5O |
80,382,300 | Cc1nc(C(=O)NC(C)c2cccc(OC(F)F)c2)n[nH]1 | C13H14F2N4O2 |
80,382,301 | Cc1nc(C(=O)Nc2ccc(OCC(F)(F)F)nc2)n[nH]1 | C11H10F3N5O2 |
80,382,302 | CCC(=O)Nc1ccc(C)c(NC(=O)c2n[nH]c(C)n2)c1 | C14H17N5O2 |
80,382,303 | CCCc1nc(C(=O)NC(C)Cc2ccccc2Cl)n[nH]1 | C15H19ClN4O |
80,382,304 | CCCc1nc(C(=O)NC(C)Cc2ccc(Cl)cc2)n[nH]1 | C15H19ClN4O |
80,382,305 | CCc1nc(C(=O)NC(C)Cc2ccc(Cl)cc2)n[nH]1 | C14H17ClN4O |
80,382,306 | OC(Cc1ccc(F)c(F)c1)c1ccc(Cl)cc1Cl | C14H10Cl2F2O |
80,382,307 | Cc1nc(C(=O)Nc2ccccc2-n2ccnn2)n[nH]1 | C12H11N7O |
80,382,308 | O=c1[nH]c2ccc(C(O)Cc3ccc(F)c(F)c3)cc2o1 | C15H11F2NO3 |
80,382,309 | O=c1[nH]c2ccc(C(O)Cc3c(F)cccc3F)cc2o1 | C15H11F2NO3 |
80,382,310 | CCc1nc(C(=O)NC(C)Cc2ccccc2Cl)n[nH]1 | C14H17ClN4O |
80,382,311 | Cc1nc(C(=O)NC(C)Cc2ccc(Cl)cc2)n[nH]1 | C13H15ClN4O |
80,382,312 | CC(Cc1ccc(Cl)cc1)NC(=O)c1n[nH]c(C2CC2)n1 | C15H17ClN4O |
80,382,313 | CC(Cc1ccc(Cl)cc1)NC(=O)c1n[nH]c(C(C)C)n1 | C15H19ClN4O |
80,382,314 | COCc1ccccc1NC(=O)c1n[nH]c(C(C)(C)C)n1 | C15H20N4O2 |
80,382,315 | OC(Cc1c(F)cccc1F)c1ccc(Cl)cc1Cl | C14H10Cl2F2O |
80,382,316 | OC(Cc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1 | C14H10Cl2F2O |
80,382,317 | Cc1nc(C(=O)NC(C)Cc2ccccc2Cl)n[nH]1 | C13H15ClN4O |
80,382,318 | CCCc1nc(C(=O)Nc2ccccc2COC)n[nH]1 | C14H18N4O2 |
80,382,319 | Cc1ccsc1C(O)Cc1ccc(F)c(F)c1 | C13H12F2OS |
80,382,320 | Cc1ccsc1C(O)Cc1c(F)cccc1F | C13H12F2OS |
80,382,321 | Cc1nc(C(=O)Nc2ccc(N(C)C(C)C)c(F)c2)n[nH]1 | C14H18FN5O |
80,382,322 | CCCc1nc(C(=O)Nc2cc(C(N)=O)ccc2Cl)n[nH]1 | C13H14ClN5O2 |
80,382,323 | OC(Cc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1 | C14H10Cl2F2O |
80,382,324 | CCc1nc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)n[nH]1 | C14H16N4O3 |
80,382,325 | COc1ccc(C(O)Cc2ccc(F)c(F)c2)cc1F | C15H13F3O2 |
80,382,326 | CCc1nc(C(=O)Nc2ccccc2COC)n[nH]1 | C13H16N4O2 |
80,382,327 | OC(Cc1ccc(F)c(F)c1)C1=CCCCC1 | C14H16F2O |
80,382,328 | OC(Cc1c(F)cccc1F)C1=CCCCC1 | C14H16F2O |
80,382,329 | NC(=O)c1ccc(Cl)c(NC(=O)c2n[nH]c(C3CC3)n2)c1 | C13H12ClN5O2 |
80,382,330 | CCCc1nc(C(=O)NC(C)c2ccc(F)cc2F)n[nH]1 | C14H16F2N4O |
80,382,331 | Cc1nc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)n[nH]1 | C13H14N4O3 |
80,382,332 | CCc1nc(C(=O)Nc2cccnc2N2CCCC2)n[nH]1 | C14H18N6O |
80,382,333 | COc1ccc(C(O)Cc2c(F)cccc2F)cc1F | C15H13F3O2 |
80,382,334 | COCc1ccccc1NC(=O)c1n[nH]c(C)n1 | C12H14N4O2 |
80,382,335 | OC(Cc1ccc(F)c(F)c1)C1=CCCC1 | C13H14F2O |
80,382,336 | OC(Cc1c(F)cccc1F)C1=CCCC1 | C13H14F2O |
80,382,337 | CC(C)c1nc(C(=O)Nc2cc(C(N)=O)ccc2Cl)n[nH]1 | C13H14ClN5O2 |
80,382,338 | CCOc1ccc(C)cc1C(O)Cc1ccc(F)c(F)c1 | C17H18F2O2 |
80,382,339 | CCOc1ccc(C)cc1C(O)Cc1c(F)cccc1F | C17H18F2O2 |
80,382,340 | CCc1nc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)n[nH]1 | C12H10BrF3N4O |
80,382,341 | Cc1nc(C(=O)Nc2cccnc2N2CCCC2)n[nH]1 | C13H16N6O |
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