mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:544 | 65,807 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.631901 |
40002:544 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)C(C)C)cc1 | 5.485384 |
40002:544 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1)COC | 6.042305 |
40002:544 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1)C1CCOCC1 | 5.306202 |
40002:544 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.648118 |
40002:544 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)c1 | 5.220413 |
40002:544 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1)C1COc2ccccc2C1 | 5.373797 |
40002:544 | 65,842 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.67377 |
40002:544 | 65,843 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.17526 |
40002:544 | 65,849 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.646557 |
40002:544 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(F)ccc4C#N)nn3)C2)cc1 | 6.099784 |
40002:544 | 65,855 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.934163 |
40002:544 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.363623 |
40002:544 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)CCCC1(F)F | 5.697345 |
40002:544 | 65,863 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.959781 |
40002:544 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(F)ccc4C#N)nn3)COC2)c(C)c1 | 6.3911 |
40002:544 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1)C(C)(C)C | 5.530301 |
40002:544 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.727768 |
40002:544 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.50891 |
40002:544 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.158342 |
40002:544 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc(F)ccc3C#N)nn1)CO2 | 5.602892 |
40002:544 | 65,891 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.533535 |
40002:544 | 65,892 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.881734 |
40002:544 | 65,905 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.131354 |
40002:544 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)CCC1 | 6.152174 |
40002:544 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 4.784474 |
40002:544 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)c1 | 5.598904 |
40002:544 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(F)ccc4C#N)nn3)CC2)cc1 | 5.024118 |
40002:544 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(F)ccc3C#N)nn1)CC(C)(C)O2 | 6.362091 |
40002:544 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)(OC2CCC2)CC1 | 6.221177 |
40002:544 | 65,938 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.719129 |
40002:544 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)C2CCCCC2)c1 | 5.624349 |
40002:544 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)CC1 | 5.808993 |
40002:544 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.479641 |
40002:544 | 65,952 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.375918 |
40002:544 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1)c1csc2ccccc12 | 5.678415 |
40002:544 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)CCCOC1 | 5.930674 |
40002:544 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)c1 | 5.600314 |
40002:544 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)cc1 | 5.540431 |
40002:544 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)cc1 | 5.580808 |
40002:544 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 6.462665 |
40002:544 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.786243 |
40002:544 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)ccc1CS(C)(=O)=O | 5.907435 |
40002:544 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1)c1ccc2c(c1)OCCO2 | 5.976783 |
40002:544 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C#N)nn1 | 5.404258 |
40002:544 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)c1C | 5.416317 |
40002:544 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)CCCC1 | 5.845203 |
40002:544 | 66,029 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.480686 |
40002:544 | 66,039 | N#Cc1ccc(F)cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.71226 |
40002:544 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C#N)nn2)CC1 | 6.151137 |
40002:566 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.517704 |
40002:566 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)C(C)C)cc1 | 5.951062 |
40002:566 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1)COC | 5.988133 |
40002:566 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1)C1CCOCC1 | 5.263066 |
40002:566 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.714968 |
40002:566 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)c1 | 5.430487 |
40002:566 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1)C1COc2ccccc2C1 | 5.599094 |
40002:566 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.77811 |
40002:566 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 6.214451 |
40002:566 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.956473 |
40002:566 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCSCC4)nn3)C2)cc1 | 6.274608 |
40002:566 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 6.173415 |
40002:566 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.068538 |
40002:566 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)CCCC1(F)F | 5.328966 |
40002:566 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.57441 |
40002:566 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCSCC4)nn3)COC2)c(C)c1 | 6.33225 |
40002:566 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1)C(C)(C)C | 6.060878 |
40002:566 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.731365 |
40002:566 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.929114 |
40002:566 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.101952 |
40002:566 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C3CCSCC3)nn1)CO2 | 5.545065 |
40002:566 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.584626 |
40002:566 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.187351 |
40002:566 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 6.408927 |
40002:566 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)CCC1 | 6.073823 |
40002:566 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 4.808031 |
40002:566 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)c1 | 5.951262 |
40002:566 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCSCC4)nn3)CC2)cc1 | 5.135404 |
40002:566 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCSCC3)nn1)CC(C)(C)O2 | 6.607423 |
40002:566 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)(OC2CCC2)CC1 | 5.700442 |
40002:566 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.135772 |
40002:566 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)C2CCCCC2)c1 | 5.582118 |
40002:566 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)CC1 | 6.070467 |
40002:566 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.461061 |
40002:566 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 4.758 |
40002:566 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1)c1csc2ccccc12 | 6.276841 |
40002:566 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)CCCOC1 | 5.822357 |
40002:566 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)c1 | 6.088033 |
40002:566 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)cc1 | 5.928398 |
40002:566 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)cc1 | 6.240187 |
40002:566 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 6.351279 |
40002:566 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.594362 |
40002:566 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)ccc1CS(C)(=O)=O | 6.044498 |
40002:566 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1)c1ccc2c(c1)OCCO2 | 6.29463 |
40002:566 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.554947 |
40002:566 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)c1C | 5.785417 |
40002:566 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)CCCC1 | 5.059453 |
40002:566 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.549193 |
40002:566 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C2CCSCC2)nn1 | 5.338342 |
40002:566 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCSCC3)nn2)CC1 | 6.008336 |
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