mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:710 | 65,807 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.797133 |
40002:710 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CC(C)CC)nn2)C(C)C)cc1 | 5.45088 |
40002:710 | 65,822 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.249965 |
40002:710 | 65,828 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.970387 |
40002:710 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CC(C)CC)nn1 | 5.291852 |
40002:710 | 65,835 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 6.004549 |
40002:710 | 65,841 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 6.033734 |
40002:710 | 65,842 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.912438 |
40002:710 | 65,843 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.041472 |
40002:710 | 65,849 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 6.231117 |
40002:710 | 65,852 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC(c3ccc(C(C)CC)cc3)C2)nn1 | 6.518796 |
40002:710 | 65,855 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.680061 |
40002:710 | 65,858 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.114284 |
40002:710 | 65,860 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.634597 |
40002:710 | 65,863 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.200723 |
40002:710 | 65,866 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 6.281855 |
40002:710 | 65,867 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.888485 |
40002:710 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CC(C)CC)nn1 | 5.588054 |
40002:710 | 65,872 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.661701 |
40002:710 | 65,873 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.938548 |
40002:710 | 65,888 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.096321 |
40002:710 | 65,891 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.27041 |
40002:710 | 65,892 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.011408 |
40002:710 | 65,905 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.33051 |
40002:710 | 65,917 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.263575 |
40002:710 | 65,918 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 5.091074 |
40002:710 | 65,919 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 6.414778 |
40002:710 | 65,920 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 5.959583 |
40002:710 | 65,931 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.321813 |
40002:710 | 65,935 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OC3CCC3)CCC(CC)CC2)nn1 | 5.698934 |
40002:710 | 65,938 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.090616 |
40002:710 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CC(C)CC)nn2)C2CCCCC2)c1 | 5.486681 |
40002:710 | 65,942 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.479069 |
40002:710 | 65,947 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.219017 |
40002:710 | 65,952 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.188136 |
40002:710 | 65,953 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 6.049305 |
40002:710 | 65,960 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.305163 |
40002:710 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CC(C)CC)nn2)c1 | 5.534383 |
40002:710 | 65,981 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.996813 |
40002:710 | 65,984 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.476101 |
40002:710 | 65,986 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.195287 |
40002:710 | 66,002 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.337201 |
40002:710 | 66,004 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.204523 |
40002:710 | 66,005 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.343251 |
40002:710 | 66,010 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.784124 |
40002:710 | 66,011 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.690113 |
40002:710 | 66,021 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.371597 |
40002:710 | 66,029 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.724097 |
40002:710 | 66,039 | CCC(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.417191 |
40002:710 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CC(C)CC)nn2)CC1 | 5.959243 |
40002:731 | 65,807 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.597979 |
40002:731 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)C(C)C)cc1 | 5.353618 |
40002:731 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1)COC | 5.182638 |
40002:731 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1)C1CCOCC1 | 5.487889 |
40002:731 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.005436 |
40002:731 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)c1 | 5.77811 |
40002:731 | 65,841 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.966506 |
40002:731 | 65,842 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 6.012833 |
40002:731 | 65,843 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.003748 |
40002:731 | 65,849 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.803818 |
40002:731 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(N(C)[C@H](C)Cc4ccccc4)nn3)C2)cc1 | 5.830209 |
40002:731 | 65,855 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.759666 |
40002:731 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 4.570186 |
40002:731 | 65,860 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.848428 |
40002:731 | 65,863 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.377039 |
40002:731 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(N(C)[C@H](C)Cc4ccccc4)nn3)COC2)c(C)c1 | 6.291061 |
40002:731 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1)C(C)(C)C | 5.03413 |
40002:731 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.616285 |
40002:731 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.251429 |
40002:731 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.495997 |
40002:731 | 65,888 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.294102 |
40002:731 | 65,891 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.140806 |
40002:731 | 65,892 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.428578 |
40002:731 | 65,905 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.288761 |
40002:731 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)CCC1 | 5.58974 |
40002:731 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.207678 |
40002:731 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)c1 | 5.634243 |
40002:731 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(N(C)[C@H](C)Cc4ccccc4)nn3)CC2)cc1 | 5.518984 |
40002:731 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc3ccccc3)nn1)CC(C)(C)O2 | 5.995329 |
40002:731 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)(OC2CCC2)CC1 | 5.375975 |
40002:731 | 65,938 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.320306 |
40002:731 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)C2CCCCC2)c1 | 5.5056 |
40002:731 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)CC1 | 5.681329 |
40002:731 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.042765 |
40002:731 | 65,952 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.759366 |
40002:731 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1)c1csc2ccccc12 | 5.604227 |
40002:731 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)CCCOC1 | 5.217101 |
40002:731 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)c1 | 5.435483 |
40002:731 | 65,981 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.796614 |
40002:731 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)cc1 | 5.5138 |
40002:731 | 65,986 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.175552 |
40002:731 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.330653 |
40002:731 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)ccc1CS(C)(=O)=O | 5.758866 |
40002:731 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 5.607118 |
40002:731 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(N(C)[C@H](C)Cc2ccccc2)nn1 | 5.518964 |
40002:731 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)c1C | 5.456018 |
40002:731 | 66,021 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.720271 |
40002:731 | 66,029 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.905993 |
40002:731 | 66,039 | C[C@H](Cc1ccccc1)N(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.513619 |
40002:731 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(N(C)[C@H](C)Cc3ccccc3)nn2)CC1 | 5.676685 |
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