mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:968 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 4.941002 |
40002:968 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)C(C)C)cc1 | 5.556257 |
40002:968 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1)COC | 5.610245 |
40002:968 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1)C1CCOCC1 | 5.571533 |
40002:968 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.394556 |
40002:968 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)c1 | 5.296885 |
40002:968 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1)C1COc2ccccc2C1 | 5.481447 |
40002:968 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.232673 |
40002:968 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.425421 |
40002:968 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.052444 |
40002:968 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnn4CC(F)F)nn3)C2)cc1 | 6.13725 |
40002:968 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.473607 |
40002:968 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.070656 |
40002:968 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)CCCC1(F)F | 5.525107 |
40002:968 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 4.902147 |
40002:968 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccnn4CC(F)F)nn3)COC2)c(C)c1 | 6.61159 |
40002:968 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1)C(C)(C)C | 5.644732 |
40002:968 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.945593 |
40002:968 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.38006 |
40002:968 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.313018 |
40002:968 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccnn3CC(F)F)nn1)CO2 | 5.275489 |
40002:968 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.174713 |
40002:968 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.236838 |
40002:968 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.649212 |
40002:968 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)CCC1 | 6.06352 |
40002:968 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 4.901482 |
40002:968 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)c1 | 5.818557 |
40002:968 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnn4CC(F)F)nn3)CC2)cc1 | 5.196648 |
40002:968 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccnn3CC(F)F)nn1)CC(C)(C)O2 | 6.542895 |
40002:968 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)(OC2CCC2)CC1 | 5.845944 |
40002:968 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.153545 |
40002:968 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)C2CCCCC2)c1 | 5.667639 |
40002:968 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)CC1 | 5.843268 |
40002:968 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.190731 |
40002:968 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 4.749376 |
40002:968 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1)c1csc2ccccc12 | 5.67391 |
40002:968 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)CCCOC1 | 5.71181 |
40002:968 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)c1 | 5.45572 |
40002:968 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)cc1 | 5.364244 |
40002:968 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)cc1 | 5.601059 |
40002:968 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 6.251267 |
40002:968 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.748752 |
40002:968 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)ccc1CS(C)(=O)=O | 5.556189 |
40002:968 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1)c1ccc2c(c1)OCCO2 | 6.011183 |
40002:968 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.651521 |
40002:968 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)c1C | 5.417783 |
40002:968 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)CCCC1 | 5.173963 |
40002:968 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 5.243243 |
40002:968 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)F)nn1 | 4.663249 |
40002:968 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)F)nn2)CC1 | 6.02831 |
40002:969 | 65,807 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.214217 |
40002:969 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)C(C)C)cc1 | 5.123445 |
40002:969 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1)COC | 5.419475 |
40002:969 | 65,828 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.820905 |
40002:969 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1 | 5.279622 |
40002:969 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)c1 | 5.211155 |
40002:969 | 65,841 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.311759 |
40002:969 | 65,842 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.437581 |
40002:969 | 65,843 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.602136 |
40002:969 | 65,849 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.290686 |
40002:969 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)ccc4C)nn3)C2)cc1 | 5.815646 |
40002:969 | 65,855 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.386546 |
40002:969 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1 | 5.147021 |
40002:969 | 65,860 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.752662 |
40002:969 | 65,863 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.606731 |
40002:969 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)ccc4C)nn3)COC2)c(C)c1 | 6.372294 |
40002:969 | 65,867 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.833334 |
40002:969 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1 | 5.684133 |
40002:969 | 65,872 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.045551 |
40002:969 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1 | 5.242823 |
40002:969 | 65,888 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.3509 |
40002:969 | 65,891 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.397389 |
40002:969 | 65,892 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.259494 |
40002:969 | 65,905 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.564848 |
40002:969 | 65,917 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 5.972517 |
40002:969 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1 | 4.880913 |
40002:969 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)c1 | 5.537393 |
40002:969 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)ccc4C)nn3)CC2)cc1 | 4.945746 |
40002:969 | 65,931 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.306642 |
40002:969 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)(OC2CCC2)CC1 | 5.905969 |
40002:969 | 65,938 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.298338 |
40002:969 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)C2CCCCC2)c1 | 5.290927 |
40002:969 | 65,942 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.833465 |
40002:969 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2C)nn1 | 5.293029 |
40002:969 | 65,952 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.142762 |
40002:969 | 65,953 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.461297 |
40002:969 | 65,960 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.320843 |
40002:969 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)c1 | 5.230312 |
40002:969 | 65,981 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.404944 |
40002:969 | 65,984 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 4.967328 |
40002:969 | 65,986 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.115237 |
40002:969 | 66,002 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.158683 |
40002:969 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)ccc1CS(C)(=O)=O | 5.630992 |
40002:969 | 66,005 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.829917 |
40002:969 | 66,010 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.612533 |
40002:969 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)c1C | 5.176054 |
40002:969 | 66,021 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.750758 |
40002:969 | 66,029 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.307711 |
40002:969 | 66,039 | Cc1ccc(C(F)(F)F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.299351 |
40002:969 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3C)nn2)CC1 | 5.782677 |
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