mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:442 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.401047 |
40002:442 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)C(C)C)cc1 | 5.536676 |
40002:442 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1)COC | 5.772656 |
40002:442 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1)C1CCOCC1 | 5.59377 |
40002:442 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.570162 |
40002:442 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)c1 | 5.470879 |
40002:442 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1)C1COc2ccccc2C1 | 5.681117 |
40002:442 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.698712 |
40002:442 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 6.200192 |
40002:442 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.697427 |
40002:442 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnc5ccc(F)cc45)nn3)C2)cc1 | 6.385958 |
40002:442 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.893536 |
40002:442 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.19661 |
40002:442 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)CCCC1(F)F | 5.708406 |
40002:442 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.11678 |
40002:442 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccnc5ccc(F)cc45)nn3)COC2)c(C)c1 | 6.522841 |
40002:442 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1)C(C)(C)C | 5.549971 |
40002:442 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.523543 |
40002:442 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.57935 |
40002:442 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.523144 |
40002:442 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccnc4ccc(F)cc34)nn1)CO2 | 5.681985 |
40002:442 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.70959 |
40002:442 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.823015 |
40002:442 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 6.317711 |
40002:442 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)CCC1 | 6.064851 |
40002:442 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 4.76942 |
40002:442 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)c1 | 6.046332 |
40002:442 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnc5ccc(F)cc45)nn3)CC2)cc1 | 5.259159 |
40002:442 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccnc4ccc(F)cc34)nn1)CC(C)(C)O2 | 6.385102 |
40002:442 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)(OC2CCC2)CC1 | 6.112118 |
40002:442 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.469959 |
40002:442 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)C2CCCCC2)c1 | 5.831795 |
40002:442 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)CC1 | 6.110807 |
40002:442 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.196455 |
40002:442 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.189333 |
40002:442 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1)c1csc2ccccc12 | 6.035624 |
40002:442 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)CCCOC1 | 6.01594 |
40002:442 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)c1 | 5.763415 |
40002:442 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)cc1 | 5.463888 |
40002:442 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)cc1 | 5.678454 |
40002:442 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 6.643567 |
40002:442 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.935979 |
40002:442 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)ccc1CS(C)(=O)=O | 5.7262 |
40002:442 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1)c1ccc2c(c1)OCCO2 | 6.284815 |
40002:442 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.838798 |
40002:442 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)c1C | 5.470107 |
40002:442 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)CCCC1 | 5.575476 |
40002:442 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.695732 |
40002:442 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccnc3ccc(F)cc23)nn1 | 5.611569 |
40002:442 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4ccc(F)cc34)nn2)CC1 | 6.343446 |
40002:443 | 65,807 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c2cccc(F)c2n1 | 5.370214 |
40002:443 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)C(C)C)cc1 | 5.571466 |
40002:443 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1)COC | 5.920187 |
40002:443 | 65,828 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c2cccc(F)c2n1 | 5.966049 |
40002:443 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1 | 5.619905 |
40002:443 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)c1 | 5.767998 |
40002:443 | 65,841 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c2cccc(F)c2n1 | 5.793548 |
40002:443 | 65,842 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c2cccc(F)c2n1 | 5.622335 |
40002:443 | 65,843 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c2cccc(F)c2n1 | 5.842734 |
40002:443 | 65,849 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c2cccc(F)c2n1 | 5.690976 |
40002:443 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5c(F)cccc45)nn3)C2)cc1 | 6.347719 |
40002:443 | 65,855 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c2cccc(F)c2n1 | 5.766312 |
40002:443 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1 | 5.185596 |
40002:443 | 65,860 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c2cccc(F)c2n1 | 5.635759 |
40002:443 | 65,863 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c2cccc(F)c2n1 | 5.11597 |
40002:443 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5c(F)cccc45)nn3)COC2)c(C)c1 | 6.488182 |
40002:443 | 65,867 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c2cccc(F)c2n1 | 5.948329 |
40002:443 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1 | 5.810576 |
40002:443 | 65,872 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c2cccc(F)c2n1 | 5.44823 |
40002:443 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1 | 5.65639 |
40002:443 | 65,888 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c2cccc(F)c2n1 | 5.599621 |
40002:443 | 65,891 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c2cccc(F)c2n1 | 5.655308 |
40002:443 | 65,892 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c2cccc(F)c2n1 | 5.546632 |
40002:443 | 65,905 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c2cccc(F)c2n1 | 6.067954 |
40002:443 | 65,917 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c2cccc(F)c2n1 | 6.134035 |
40002:443 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1 | 5.114381 |
40002:443 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)c1 | 6.132198 |
40002:443 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5c(F)cccc45)nn3)CC2)cc1 | 5.467471 |
40002:443 | 65,931 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c2cccc(F)c2n1 | 6.571569 |
40002:443 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)(OC2CCC2)CC1 | 6.131307 |
40002:443 | 65,938 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c2cccc(F)c2n1 | 5.31693 |
40002:443 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)C2CCCCC2)c1 | 5.88874 |
40002:443 | 65,942 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c2cccc(F)c2n1 | 6.045102 |
40002:443 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(F)cccc23)nn1 | 5.388016 |
40002:443 | 65,952 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c2cccc(F)c2n1 | 5.290348 |
40002:443 | 65,953 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c2cccc(F)c2n1 | 5.942932 |
40002:443 | 65,960 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c2cccc(F)c2n1 | 5.744609 |
40002:443 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)c1 | 5.801091 |
40002:443 | 65,981 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c2cccc(F)c2n1 | 5.766146 |
40002:443 | 65,984 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c2cccc(F)c2n1 | 5.405381 |
40002:443 | 65,986 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c2cccc(F)c2n1 | 6.601717 |
40002:443 | 66,002 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c2cccc(F)c2n1 | 5.387168 |
40002:443 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)ccc1CS(C)(=O)=O | 6.100454 |
40002:443 | 66,005 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c2cccc(F)c2n1 | 6.323323 |
40002:443 | 66,010 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c2cccc(F)c2n1 | 5.980464 |
40002:443 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)c1C | 5.610997 |
40002:443 | 66,021 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c2cccc(F)c2n1 | 5.793039 |
40002:443 | 66,029 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c2cccc(F)c2n1 | 5.557733 |
40002:443 | 66,039 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c2cccc(F)c2n1 | 5.536671 |
40002:443 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(F)cccc34)nn2)CC1 | 6.276633 |
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