mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:745 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.344826 |
40002:745 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)C(C)C)cc1 | 5.544417 |
40002:745 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1)COC | 5.610344 |
40002:745 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1)C1CCOCC1 | 5.442691 |
40002:745 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.479361 |
40002:745 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)c1 | 5.460533 |
40002:745 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1)C1COc2ccccc2C1 | 5.754609 |
40002:745 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.438429 |
40002:745 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 6.096688 |
40002:745 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.514073 |
40002:745 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCN(Cc5ccccc5)CC4)nn3)C2)cc1 | 6.021152 |
40002:745 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.635419 |
40002:745 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 4.638075 |
40002:745 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)CCCC1(F)F | 5.198637 |
40002:745 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.262001 |
40002:745 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCN(Cc5ccccc5)CC4)nn3)COC2)c(C)c1 | 6.304673 |
40002:745 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1)C(C)(C)C | 5.40059 |
40002:745 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.835061 |
40002:745 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.628659 |
40002:745 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.375135 |
40002:745 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C3CCN(Cc4ccccc4)CC3)nn1)CO2 | 5.523233 |
40002:745 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.644108 |
40002:745 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.336264 |
40002:745 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 6.190818 |
40002:745 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)CCC1 | 5.800221 |
40002:745 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.143993 |
40002:745 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)c1 | 5.802177 |
40002:745 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCN(Cc5ccccc5)CC4)nn3)CC2)cc1 | 5.374325 |
40002:745 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCN(Cc4ccccc4)CC3)nn1)CC(C)(C)O2 | 6.232184 |
40002:745 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)(OC2CCC2)CC1 | 5.690315 |
40002:745 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.140124 |
40002:745 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)C2CCCCC2)c1 | 5.491183 |
40002:745 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)CC1 | 5.965512 |
40002:745 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 4.977739 |
40002:745 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.195878 |
40002:745 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1)c1csc2ccccc12 | 5.804798 |
40002:745 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)CCCOC1 | 5.730662 |
40002:745 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)c1 | 5.68944 |
40002:745 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)cc1 | 5.235316 |
40002:745 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)cc1 | 5.841635 |
40002:745 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.914493 |
40002:745 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.70122 |
40002:745 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)ccc1CS(C)(=O)=O | 5.889062 |
40002:745 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1)c1ccc2c(c1)OCCO2 | 5.903243 |
40002:745 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.719994 |
40002:745 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)c1C | 5.63057 |
40002:745 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)CCCC1 | 5.316145 |
40002:745 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.521257 |
40002:745 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C2CCN(Cc3ccccc3)CC2)nn1 | 5.472161 |
40002:745 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCN(Cc4ccccc4)CC3)nn2)CC1 | 5.986422 |
40002:787 | 65,807 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.120766 |
40002:787 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)C(C)C)cc1 | 5.894496 |
40002:787 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1)COC | 5.816438 |
40002:787 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1)C1CCOCC1 | 5.291705 |
40002:787 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.579362 |
40002:787 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)c1 | 5.456073 |
40002:787 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1)C1COc2ccccc2C1 | 5.805919 |
40002:787 | 65,842 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 5.41838 |
40002:787 | 65,843 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 5.654635 |
40002:787 | 65,849 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 5.511791 |
40002:787 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCN(C)CC4)nn3)C2)cc1 | 6.115148 |
40002:787 | 65,855 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 5.538951 |
40002:787 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.194262 |
40002:787 | 65,860 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 5.05196 |
40002:787 | 65,863 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 4.92428 |
40002:787 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCN(C)CC4)nn3)COC2)c(C)c1 | 6.248401 |
40002:787 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1)C(C)(C)C | 5.932965 |
40002:787 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.834315 |
40002:787 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.780362 |
40002:787 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.246455 |
40002:787 | 65,888 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 4.687477 |
40002:787 | 65,891 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 5.329482 |
40002:787 | 65,892 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 4.529827 |
40002:787 | 65,905 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 5.827754 |
40002:787 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)CCC1 | 5.851328 |
40002:787 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.045361 |
40002:787 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)c1 | 5.963381 |
40002:787 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCN(C)CC4)nn3)CC2)cc1 | 5.085434 |
40002:787 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCN(C)CC3)nn1)CC(C)(C)O2 | 6.339167 |
40002:787 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)(OC2CCC2)CC1 | 5.560038 |
40002:787 | 65,938 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 4.306827 |
40002:787 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)C2CCCCC2)c1 | 5.533444 |
40002:787 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)CC1 | 5.950853 |
40002:787 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.505898 |
40002:787 | 65,952 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 4.090127 |
40002:787 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1)c1csc2ccccc12 | 6.171591 |
40002:787 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)CCCOC1 | 5.633606 |
40002:787 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)c1 | 6.02609 |
40002:787 | 65,981 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)CC1 | 5.651754 |
40002:787 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)cc1 | 6.068679 |
40002:787 | 65,986 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)CC1 | 5.813413 |
40002:787 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.542773 |
40002:787 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)ccc1CS(C)(=O)=O | 5.802952 |
40002:787 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1)c1ccc2c(c1)OCCO2 | 6.22265 |
40002:787 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCN(C)CC2)nn1 | 5.793191 |
40002:787 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)c1C | 5.802596 |
40002:787 | 66,021 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 4.821034 |
40002:787 | 66,029 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 5.169825 |
40002:787 | 66,039 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 4.735837 |
40002:787 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)CC3)nn2)CC1 | 6.050368 |
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