product_smiles
stringlengths 36
108
| product_name
stringlengths 41
41
| heavy_atoms
int64 27
30
| score
float64 3.58
8.26
|
|---|---|---|---|
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC=CC(=C2)[S](=NC)(=O)C)(=O)=O)C3)C | 38A9E0343C74C662_52BC2CB46A0138BB_6029_UN | 29 | 7.304389 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC=CC(=C2)OC(F)(F)F)(=O)=O)C3)C | CFC670B31A39FDB7_F10FD3FD51FAF52C_6029_UN | 29 | 7.432848 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C(OCC)=O)N=CS2)(=O)=O)C3)C | F1BCE6F3EC8D7223_D858677DEE281716_6029_UN | 28 | 7.344516 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C(F)(F)F)N=CC(=C2)C#N)(=O)=O)C3)C | FBE88B6592ADD045_1FF81CEBCEFDC63C_6029_UN | 30 | 7.729783 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(OC)C=C(C=C2)C(=O)O)(=O)=O)C3)C | 97067EF075465DF2_AE1F281DED622A54_6029_UN | 29 | 7.324669 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=C(C(O)=O)C=C2OCOC2=C3)(=O)=O)C4)C | FAC944A48D14D7D0_24B72415893986B5_6029_UN | 30 | 7.573794 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=C2C=CN=CC2=C(OC)C=C3)(=O)=O)C4)C | A7A860D24E284BE0_FCE0B42EB41FB90C_6029_UN | 30 | 7.448408 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=NC=C[N]3N=CN=C23)(=O)=O)C4)C | BF9CFB7FA22CBB5A_76ECC6DCE5A6D006_6029_UN | 27 | 7.194594 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=C(Cl)C=C(N=C2)C3CC3)(=O)=O)C4)C | C16E1F925527BB13_20FE85C734513EDD_6029_UN | 28 | 7.572236 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC(=C(OC)C=C2)O)(=O)=O)C3)C | 2DA5BF67940428D3_265656AD1337C6C2_6029_UN | 27 | 7.34252 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C([C@H](C)N=[N]#N)C=CC=C2)(=O)=O)C3)C | 1D62784F22B44404_C27F4254B838EAA1_6029_UN | 29 | 7.586476 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC(=C(C=C2F)O)C)(=O)=O)C3)C | 95574B7F28199DDC_C407E0E0468D20F1_6029_UN | 27 | 7.651151 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C)C=CC=C2CC(=O)O)(=O)=O)C3)C | 1B46671AE94B044B_2457D3FC93865904_6029_UN | 29 | 7.411443 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(O)C(=CC(=C2)C#N)F)(=O)=O)C3)C | FDE064007848DDEF_B7D0B604E9E24D49_6029_UN | 28 | 7.718437 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C=CC(=C2)SCC)CO)(=O)=O)C3)C | 0EB47132A3E28DB8_E04AD21343561A1E_6029_UN | 29 | 7.289455 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C(C)=O)C=CC(=C2)[N](=O)=O)(=O)=O)C3)C | 7ACC610F0A0EEC39_F357017EA0CA8515_6029_UN | 30 | 7.816857 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=NC(=CS2)C3OCCO3)(=O)=O)C4)C | EDB13844D6CB34A6_30A592B3E1300171_6029_UN | 28 | 7.514355 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C(C(OC)=O)Br)C=CC=C2)(=O)=O)C3)C | CEA4A423EA3AB4D7_A4AED7735C014663_6029_UN | 30 | 7.460542 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC=CC3=C(C(O)=O)C=N[N]23)(=O)=O)C4)C | 9FE650C954D04DF3_1E5C699EA5EC380C_6029_UN | 30 | 7.605678 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC(=C[N](=C2C)=O)OC)(=O)=O)C3)C | 0CAFEFC63DC89FC5_82E6E9EF840E9C60_6029_UN | 28 | 7.400912 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=NC=C([N]2C)C(=O)O)(=O)=O)C3)C | 71E02CDFFE4B9D56_667271A8DF5C868F_6029_UN | 27 | 7.329341 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC=CC(=C2)[S](F)(=O)=O)(=O)=O)C3)C | 3B8097565E1CDE8D_CABE290B80EE9377_6029_UN | 28 | 7.416449 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC=CC(=C2[N](=O)=O)O)(=O)=O)C3)C | 76B4C172BD5DA077_ED4FFDC600CE3AD4_6029_UN | 28 | 7.523546 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC3=C(N=C2)SC(=C3)C(O)=O)(=O)=O)C4)C | 9BF4143D370547C1_F7B8F12FCD8B5951_6029_UN | 30 | 7.736802 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=C(F)C=CC3=C2C=NC=C3)(=O)=O)C4)C | DB14CD33CBDC6D82_3BFCB89D95B2B878_6029_UN | 29 | 7.514202 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CN=C(OC)C=C2CO)(=O)=O)C3)C | 13718C763B9482F6_E767311861D4C2B3_6029_UN | 28 | 7.524202 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC(=CS2)[C@@H]3C[C@H]3C(O)=O)(=O)=O)C4)C | F2CCDF304B798651_AC26334A3749C005_6029_UN | 29 | 7.824633 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=C[N](C2=C(C)C=CC=C2)N=C3)(=O)=O)C4)C | 14BD37A6A2860810_C92C2DDC397EB2E1_6029_UN | 30 | 7.426758 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC(=CC3=C2C=CN=C3)F)(=O)=O)C4)C | 9189D87EB49E3C18_8CDB5E012C5CEB8F_6029_UN | 29 | 7.550468 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC3=C(C=C2)C=CN=C3C#N)(=O)=O)C4)C | 95F8CC7E9924A058_3817B98E0DE3CBC2_6029_UN | 30 | 7.713178 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C=CC(=C2O)[N](=O)=O)F)(=O)=O)C3)C | AD98195F5AF8FB3C_27CE287458765290_6029_UN | 29 | 7.642559 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(C=CC(=C2)SCC)CCl)(=O)=O)C3)C | D1296B44F8DA6AE2_9492FD1290D79F7A_6029_UN | 29 | 7.310706 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=NC=C[N]3C=CN=C23)(=O)=O)C4)C | A4E7356E7250C964_B79231E6B0C427EC_6029_UN | 27 | 7.063021 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CN=C(OCC(O)=O)C=C2)(=O)=O)C3)C | 8614B28DF607D804_7B39D6A69C3A74B4_6029_UN | 29 | 7.382794 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=C2CCOCC2=CC=C3)(=O)=O)C4)C | E3A590A58BF03472_C89CD2C85F820B91_6029_UN | 28 | 7.456568 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC(=CS2)C3=CC=CC(=C3)F)(=O)=O)C4)C | A360C407795DF926_0C5EDF621F4F936C_6029_UN | 30 | 7.621896 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC(=CC3=C2C=NC=C3)C)(=O)=O)C4)C | D9780FF50E71048B_847C1EE913335EF2_6029_UN | 29 | 7.521052 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=N[N](CC(O)=O)N=C2)(=O)=O)C3)C | 24A2EE4317A3E163_16EA5DBFEAD1A87E_6029_UN | 27 | 7.257536 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=C[N]2CCOCC2=N3)(=O)=O)C4)C | C384334198FB71A1_7B10AE96A7C7090E_6029_UN | 27 | 7.462991 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC(=C(C(C)(C)O)C=C2)F)(=O)=O)C3)C | 6C7CBEB7C61AC284_6DFEC49F6BAAAA70_6029_UN | 29 | 7.623771 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC=C(C(C(C)=O)C#N)C=C2)(=O)=O)C3)C | 1A5EBD06573EB6D1_175B0801D9F27332_6029_UN | 30 | 7.628234 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=CC(=CC(=C2F)C#N)C)(=O)=O)C3)C | BB351E9934AC38DD_7A09A93112624E53_6029_UN | 28 | 7.773853 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=CC2=C([N](C(F)F)C=C2)C=C3)(=O)=O)C4)C | B94DF777DFAA86EC_99A2C90D50BBC4B1_6029_UN | 30 | 7.662775 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C3=C2OCC(C2=CC=C3)=O)(=O)=O)C4)C | E28C961805174797_32DDE13506E20611_6029_UN | 28 | 7.509914 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CSC(=N2)OC3CCOC3)(=O)=O)C4)C | 1BF6EAA8F67937C0_14C03A5740CE653A_6029_UN | 29 | 7.647497 |
CC1=NC(=NC(=C1)N4CCCC(N[S](C2=CC3=C(C=C2)C=CC=N3)(=O)=O)C4)C | 9A0EBD8A7DA4B322_2514175CC0F9BBC6_6029_UN | 28 | 7.187429 |
CC1=NC(=NC(=C1)N3CCCC(N[S](C2=C(CCl)C(=CC=C2)Cl)(=O)=O)C3)C | E6690145F34A1F46_FB0A6078748AA181_6029_UN | 27 | 7.400833 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.