mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:446 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.194357 |
40002:446 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)C(C)C)cc1 | 5.244596 |
40002:446 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1)COC | 5.32981 |
40002:446 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1)C1CCOCC1 | 5.297678 |
40002:446 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.288577 |
40002:446 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)c1 | 5.237499 |
40002:446 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1)C1COc2ccccc2C1 | 5.165258 |
40002:446 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.31273 |
40002:446 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.371287 |
40002:446 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.060338 |
40002:446 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5ccc(F)cc45)nn3)C2)cc1 | 5.858882 |
40002:446 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.347655 |
40002:446 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.15474 |
40002:446 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)CCCC1(F)F | 5.504872 |
40002:446 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 4.954671 |
40002:446 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5ccc(F)cc45)nn3)COC2)c(C)c1 | 6.296182 |
40002:446 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1)C(C)(C)C | 5.299603 |
40002:446 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.57971 |
40002:446 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.205019 |
40002:446 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.302935 |
40002:446 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn1)CO2 | 5.237257 |
40002:446 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.306072 |
40002:446 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.457335 |
40002:446 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.484114 |
40002:446 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)CCC1 | 5.758992 |
40002:446 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.120537 |
40002:446 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)c1 | 5.533162 |
40002:446 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5ccc(F)cc45)nn3)CC2)cc1 | 5.092192 |
40002:446 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn1)CC(C)(C)O2 | 6.028084 |
40002:446 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)(OC2CCC2)CC1 | 5.838425 |
40002:446 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.162468 |
40002:446 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)C2CCCCC2)c1 | 5.352307 |
40002:446 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)CC1 | 5.62373 |
40002:446 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.24068 |
40002:446 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.211421 |
40002:446 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1)c1csc2ccccc12 | 5.292338 |
40002:446 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)CCCOC1 | 5.529545 |
40002:446 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)c1 | 5.221328 |
40002:446 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)cc1 | 5.19982 |
40002:446 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)cc1 | 5.331837 |
40002:446 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.721277 |
40002:446 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.481859 |
40002:446 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)ccc1CS(C)(=O)=O | 5.443274 |
40002:446 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1)c1ccc2c(c1)OCCO2 | 5.521728 |
40002:446 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.476926 |
40002:446 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)c1C | 5.234934 |
40002:446 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)CCCC1 | 5.310147 |
40002:446 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.355969 |
40002:446 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(F)cc23)nn1 | 5.24559 |
40002:446 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(F)cc34)nn2)CC1 | 5.689894 |
40002:455 | 65,807 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)ccnc12 | 6.08892 |
40002:455 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)C(C)C)cc1 | 5.833071 |
40002:455 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1)COC | 6.120362 |
40002:455 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1)C1CCOCC1 | 6.144519 |
40002:455 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 5.790755 |
40002:455 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)c1 | 5.900674 |
40002:455 | 65,841 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)ccnc12 | 6.31473 |
40002:455 | 65,842 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)ccnc12 | 6.177046 |
40002:455 | 65,843 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)ccnc12 | 6.518226 |
40002:455 | 65,849 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)ccnc12 | 6.297793 |
40002:455 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnc5c(C)cccc45)nn3)C2)cc1 | 6.678722 |
40002:455 | 65,855 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)ccnc12 | 6.213582 |
40002:455 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 5.190041 |
40002:455 | 65,860 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)ccnc12 | 5.957834 |
40002:455 | 65,863 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)ccnc12 | 5.40776 |
40002:455 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccnc5c(C)cccc45)nn3)COC2)c(C)c1 | 6.746267 |
40002:455 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1)C(C)(C)C | 5.936766 |
40002:455 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 5.814396 |
40002:455 | 65,872 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)ccnc12 | 5.76493 |
40002:455 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 5.881976 |
40002:455 | 65,888 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)ccnc12 | 5.771989 |
40002:455 | 65,891 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)ccnc12 | 6.196021 |
40002:455 | 65,892 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)ccnc12 | 5.894959 |
40002:455 | 65,905 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)ccnc12 | 6.683893 |
40002:455 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)CCC1 | 6.393287 |
40002:455 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 5.032472 |
40002:455 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)c1 | 6.46609 |
40002:455 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnc5c(C)cccc45)nn3)CC2)cc1 | 5.81763 |
40002:455 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccnc4c(C)cccc34)nn1)CC(C)(C)O2 | 6.626786 |
40002:455 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)(OC2CCC2)CC1 | 6.396687 |
40002:455 | 65,938 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)ccnc12 | 5.511107 |
40002:455 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)C2CCCCC2)c1 | 6.194126 |
40002:455 | 65,942 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)ccnc12 | 6.530378 |
40002:455 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 5.470818 |
40002:455 | 65,952 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)ccnc12 | 5.779326 |
40002:455 | 65,953 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)ccnc12 | 6.444953 |
40002:455 | 65,960 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)ccnc12 | 6.128973 |
40002:455 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)c1 | 6.210947 |
40002:455 | 65,981 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)ccnc12 | 6.142775 |
40002:455 | 65,984 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)ccnc12 | 5.666565 |
40002:455 | 65,986 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)ccnc12 | 6.925475 |
40002:455 | 66,002 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)ccnc12 | 5.910312 |
40002:455 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)ccc1CS(C)(=O)=O | 6.166197 |
40002:455 | 66,005 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)ccnc12 | 6.872661 |
40002:455 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(C)cccc23)nn1 | 6.102999 |
40002:455 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)c1C | 5.731235 |
40002:455 | 66,021 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)ccnc12 | 5.803936 |
40002:455 | 66,029 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)ccnc12 | 5.916027 |
40002:455 | 66,039 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)ccnc12 | 5.985099 |
40002:455 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(C)cccc34)nn2)CC1 | 6.657747 |
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