mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2121 | 65,807 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C1CC1 | 5.406023 |
40002:2121 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)C(C)C)cc1 | 5.978554 |
40002:2121 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1)COC | 5.470477 |
40002:2121 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1)C1CCOCC1 | 5.816764 |
40002:2121 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.526846 |
40002:2121 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)c1 | 5.903259 |
40002:2121 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1)C1COc2ccccc2C1 | 6.095914 |
40002:2121 | 65,842 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C1CC1 | 5.879651 |
40002:2121 | 65,843 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C1CC1 | 5.623795 |
40002:2121 | 65,849 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C1CC1 | 5.75226 |
40002:2121 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)C4CC4)nn3)C2)cc1 | 6.22857 |
40002:2121 | 65,855 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C1CC1 | 5.71988 |
40002:2121 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.188164 |
40002:2121 | 65,860 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C1CC1 | 5.4725 |
40002:2121 | 65,863 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C1CC1 | 5.107111 |
40002:2121 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)C4CC4)nn3)COC2)c(C)c1 | 6.473554 |
40002:2121 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1)C(C)(C)C | 5.953446 |
40002:2121 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 6.10435 |
40002:2121 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.754171 |
40002:2121 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.687957 |
40002:2121 | 65,888 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C1CC1 | 5.307617 |
40002:2121 | 65,891 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C1CC1 | 5.754249 |
40002:2121 | 65,892 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C1CC1 | 4.578508 |
40002:2121 | 65,905 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C1CC1 | 6.022136 |
40002:2121 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)CCC1 | 5.842855 |
40002:2121 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.148035 |
40002:2121 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)c1 | 6.240053 |
40002:2121 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)C4CC4)nn3)CC2)cc1 | 5.491198 |
40002:2121 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C3CC3)nn1)CC(C)(C)O2 | 6.358501 |
40002:2121 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)(OC2CCC2)CC1 | 5.507212 |
40002:2121 | 65,938 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C1CC1 | 4.901372 |
40002:2121 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)C2CCCCC2)c1 | 5.71693 |
40002:2121 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)CC1 | 6.21337 |
40002:2121 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.497839 |
40002:2121 | 65,952 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C1CC1 | 4.768817 |
40002:2121 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1)c1csc2ccccc12 | 6.310423 |
40002:2121 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)CCCOC1 | 5.444828 |
40002:2121 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)c1 | 5.932159 |
40002:2121 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)cc1 | 5.623465 |
40002:2121 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)cc1 | 6.068408 |
40002:2121 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 6.066083 |
40002:2121 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 5.572741 |
40002:2121 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)ccc1CS(C)(=O)=O | 6.203532 |
40002:2121 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1)c1ccc2c(c1)OCCO2 | 6.17956 |
40002:2121 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)C2CC2)nn1 | 6.129852 |
40002:2121 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)c1C | 5.84742 |
40002:2121 | 66,021 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C1CC1 | 5.442231 |
40002:2121 | 66,029 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C1CC1 | 5.699759 |
40002:2121 | 66,039 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C1CC1 | 4.818175 |
40002:2121 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C3CC3)nn2)CC1 | 6.050173 |
40002:2123 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.259334 |
40002:2123 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)C(C)C)cc1 | 6.014105 |
40002:2123 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1)COC | 5.777959 |
40002:2123 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1)C1CCOCC1 | 5.473173 |
40002:2123 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.799241 |
40002:2123 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)c1 | 5.56016 |
40002:2123 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1)C1COc2ccccc2C1 | 5.685674 |
40002:2123 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.506053 |
40002:2123 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.697098 |
40002:2123 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.326883 |
40002:2123 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCC(F)(F)C4)nn3)C2)cc1 | 6.15959 |
40002:2123 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.56694 |
40002:2123 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.293918 |
40002:2123 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)CCCC1(F)F | 5.643587 |
40002:2123 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 4.891136 |
40002:2123 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCC(F)(F)C4)nn3)COC2)c(C)c1 | 6.628177 |
40002:2123 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1)C(C)(C)C | 6.091623 |
40002:2123 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 6.30884 |
40002:2123 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.673519 |
40002:2123 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.643358 |
40002:2123 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C3CCC(F)(F)C3)nn1)CO2 | 5.613773 |
40002:2123 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.526078 |
40002:2123 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.128549 |
40002:2123 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.668912 |
40002:2123 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)CCC1 | 6.094293 |
40002:2123 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.273678 |
40002:2123 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)c1 | 5.891291 |
40002:2123 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCC(F)(F)C4)nn3)CC2)cc1 | 5.482588 |
40002:2123 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCC(F)(F)C3)nn1)CC(C)(C)O2 | 6.633938 |
40002:2123 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)(OC2CCC2)CC1 | 5.763043 |
40002:2123 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.268709 |
40002:2123 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)C2CCCCC2)c1 | 5.722762 |
40002:2123 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)CC1 | 5.893189 |
40002:2123 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.493919 |
40002:2123 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 4.854289 |
40002:2123 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1)c1csc2ccccc12 | 5.92812 |
40002:2123 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)CCCOC1 | 5.680231 |
40002:2123 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)c1 | 5.882895 |
40002:2123 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)cc1 | 5.880111 |
40002:2123 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)cc1 | 5.916931 |
40002:2123 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 6.3775 |
40002:2123 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.683266 |
40002:2123 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)ccc1CS(C)(=O)=O | 5.987938 |
40002:2123 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1)c1ccc2c(c1)OCCO2 | 6.016662 |
40002:2123 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.927184 |
40002:2123 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)c1C | 5.90711 |
40002:2123 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)CCCC1 | 5.290267 |
40002:2123 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.240774 |
40002:2123 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C2CCC(F)(F)C2)nn1 | 5.092133 |
40002:2123 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)C3)nn2)CC1 | 5.931712 |
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