mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:82 | 65,807 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C1CCC1 | 5.093038 |
40002:82 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)C(C)C)cc1 | 6.184353 |
40002:82 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1)COC | 5.616394 |
40002:82 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1)C1CCOCC1 | 5.678926 |
40002:82 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.747506 |
40002:82 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)c1 | 5.899161 |
40002:82 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1)C1COc2ccccc2C1 | 5.92382 |
40002:82 | 65,842 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C1CCC1 | 5.251028 |
40002:82 | 65,843 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C1CCC1 | 5.504526 |
40002:82 | 65,849 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C1CCC1 | 5.215912 |
40002:82 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(F)C4CCC4)nn3)C2)cc1 | 6.143567 |
40002:82 | 65,855 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C1CCC1 | 5.399393 |
40002:82 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.134316 |
40002:82 | 65,860 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C1CCC1 | 5.339136 |
40002:82 | 65,863 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C1CCC1 | 4.746107 |
40002:82 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(F)C4CCC4)nn3)COC2)c(C)c1 | 6.507466 |
40002:82 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1)C(C)(C)C | 5.99576 |
40002:82 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 6.302373 |
40002:82 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.771007 |
40002:82 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.695632 |
40002:82 | 65,888 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C1CCC1 | 5.004999 |
40002:82 | 65,891 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C1CCC1 | 5.275639 |
40002:82 | 65,892 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C1CCC1 | 4.534357 |
40002:82 | 65,905 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C1CCC1 | 5.583604 |
40002:82 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)CCC1 | 5.831848 |
40002:82 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.463677 |
40002:82 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)c1 | 6.154366 |
40002:82 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(F)C4CCC4)nn3)CC2)cc1 | 5.553134 |
40002:82 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(F)C3CCC3)nn1)CC(C)(C)O2 | 6.47171 |
40002:82 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)(OC2CCC2)CC1 | 5.531291 |
40002:82 | 65,938 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C1CCC1 | 4.743185 |
40002:82 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)C2CCCCC2)c1 | 5.782916 |
40002:82 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)CC1 | 6.056082 |
40002:82 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.442281 |
40002:82 | 65,952 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C1CCC1 | 4.146204 |
40002:82 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1)c1csc2ccccc12 | 6.245048 |
40002:82 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)CCCOC1 | 5.624164 |
40002:82 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)c1 | 5.849422 |
40002:82 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)cc1 | 5.630781 |
40002:82 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)cc1 | 6.094999 |
40002:82 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 6.053281 |
40002:82 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 5.611946 |
40002:82 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)ccc1CS(C)(=O)=O | 6.198549 |
40002:82 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1)c1ccc2c(c1)OCCO2 | 6.111624 |
40002:82 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(F)C2CCC2)nn1 | 6.064064 |
40002:82 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)c1C | 6.008647 |
40002:82 | 66,021 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C1CCC1 | 5.329813 |
40002:82 | 66,029 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C1CCC1 | 5.112642 |
40002:82 | 66,039 | CC(F)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C1CCC1 | 4.699158 |
40002:82 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(F)C3CCC3)nn2)CC1 | 5.930343 |
40002:127 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.123123 |
40002:127 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)C(C)C)cc1 | 5.61422 |
40002:127 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1)COC | 5.623303 |
40002:127 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1)C1CCOCC1 | 5.287468 |
40002:127 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.134238 |
40002:127 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)c1 | 5.013387 |
40002:127 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1)C1COc2ccccc2C1 | 5.495803 |
40002:127 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.434169 |
40002:127 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.93101 |
40002:127 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.724581 |
40002:127 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc5nncn5n4)nn3)C2)cc1 | 6.374004 |
40002:127 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.96673 |
40002:127 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.100556 |
40002:127 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)CCCC1(F)F | 4.961809 |
40002:127 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 4.976226 |
40002:127 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc5nncn5n4)nn3)COC2)c(C)c1 | 6.417131 |
40002:127 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1)C(C)(C)C | 5.942031 |
40002:127 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.458215 |
40002:127 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.578301 |
40002:127 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.093687 |
40002:127 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc4nncn4n3)nn1)CO2 | 5.254644 |
40002:127 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.288624 |
40002:127 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 4.938428 |
40002:127 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.937144 |
40002:127 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)CCC1 | 6.428493 |
40002:127 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 4.557273 |
40002:127 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)c1 | 5.739461 |
40002:127 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc5nncn5n4)nn3)CC2)cc1 | 5.173525 |
40002:127 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc4nncn4n3)nn1)CC(C)(C)O2 | 6.637408 |
40002:127 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)(OC2CCC2)CC1 | 5.583542 |
40002:127 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 4.419299 |
40002:127 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)C2CCCCC2)c1 | 5.691317 |
40002:127 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)CC1 | 5.99853 |
40002:127 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.239271 |
40002:127 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 4.508261 |
40002:127 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1)c1csc2ccccc12 | 6.042318 |
40002:127 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)CCCOC1 | 5.584065 |
40002:127 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)c1 | 5.816965 |
40002:127 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)cc1 | 5.991242 |
40002:127 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)cc1 | 5.676239 |
40002:127 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 6.318658 |
40002:127 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.569713 |
40002:127 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)ccc1CS(C)(=O)=O | 5.396287 |
40002:127 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1)c1ccc2c(c1)OCCO2 | 6.202827 |
40002:127 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.416022 |
40002:127 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)c1C | 5.139585 |
40002:127 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)CCCC1 | 4.823125 |
40002:127 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 5.342931 |
40002:127 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc3nncn3n2)nn1 | 4.844908 |
40002:127 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nncn4n3)nn2)CC1 | 6.032968 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.