mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2023 | 65,807 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C(C)(C)C | 5.08841 |
40002:2023 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)C(C)C)cc1 | 5.888952 |
40002:2023 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)COC | 5.565305 |
40002:2023 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)C1CCOCC1 | 5.674833 |
40002:2023 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.655669 |
40002:2023 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)c1 | 6.12341 |
40002:2023 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)C1COc2ccccc2C1 | 5.638121 |
40002:2023 | 65,842 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C(C)(C)C | 5.403801 |
40002:2023 | 65,843 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C(C)(C)C | 5.358079 |
40002:2023 | 65,849 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C(C)(C)C | 5.22465 |
40002:2023 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCN(C)C(C)(C)C)nn3)C2)cc1 | 6.13079 |
40002:2023 | 65,855 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C(C)(C)C | 5.162258 |
40002:2023 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.425327 |
40002:2023 | 65,860 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C(C)(C)C | 5.75577 |
40002:2023 | 65,863 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C(C)(C)C | 4.777 |
40002:2023 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCN(C)C(C)(C)C)nn3)COC2)c(C)c1 | 6.415913 |
40002:2023 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)C(C)(C)C | 5.90235 |
40002:2023 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 6.058665 |
40002:2023 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.699566 |
40002:2023 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.859354 |
40002:2023 | 65,888 | CN(CCc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C(C)(C)C | 4.919416 |
40002:2023 | 65,891 | CN(CCc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C(C)(C)C | 5.780026 |
40002:2023 | 65,892 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C(C)(C)C | 4.830695 |
40002:2023 | 65,905 | CN(CCc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C(C)(C)C | 5.499239 |
40002:2023 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)CCC1 | 5.830533 |
40002:2023 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.56692 |
40002:2023 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)c1 | 6.12612 |
40002:2023 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCN(C)C(C)(C)C)nn3)CC2)cc1 | 5.825446 |
40002:2023 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)CC(C)(C)O2 | 6.240172 |
40002:2023 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)(OC2CCC2)CC1 | 5.675737 |
40002:2023 | 65,938 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C(C)(C)C | 5.075882 |
40002:2023 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)C2CCCCC2)c1 | 5.607549 |
40002:2023 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)CC1 | 6.134062 |
40002:2023 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.726027 |
40002:2023 | 65,952 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C(C)(C)C | 4.963358 |
40002:2023 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)c1csc2ccccc12 | 5.923427 |
40002:2023 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)CCCOC1 | 5.31977 |
40002:2023 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)c1 | 5.879859 |
40002:2023 | 65,981 | CN(CCc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)C(C)(C)C | 5.232462 |
40002:2023 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)cc1 | 5.969559 |
40002:2023 | 65,986 | CN(CCc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)C(C)(C)C | 5.461639 |
40002:2023 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.482679 |
40002:2023 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)ccc1CS(C)(=O)=O | 6.213782 |
40002:2023 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.701909 |
40002:2023 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCN(C)C(C)(C)C)nn1 | 5.763798 |
40002:2023 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)c1C | 5.63768 |
40002:2023 | 66,021 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C(C)(C)C | 5.539125 |
40002:2023 | 66,029 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C(C)(C)C | 5.453062 |
40002:2023 | 66,039 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C(C)(C)C | 4.925485 |
40002:2023 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCN(C)C(C)(C)C)nn2)CC1 | 6.073625 |
40002:2025 | 65,807 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)C1 | 5.044156 |
40002:2025 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)C(C)C)cc1 | 5.988471 |
40002:2025 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1)COC | 5.814334 |
40002:2025 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1)C1CCOCC1 | 5.302259 |
40002:2025 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.502104 |
40002:2025 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)c1 | 5.637747 |
40002:2025 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1)C1COc2ccccc2C1 | 5.754911 |
40002:2025 | 65,842 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)C1 | 5.390583 |
40002:2025 | 65,843 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)C1 | 5.505096 |
40002:2025 | 65,849 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)C1 | 5.407004 |
40002:2025 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCN(C)C4)nn3)C2)cc1 | 6.186809 |
40002:2025 | 65,855 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)C1 | 5.481311 |
40002:2025 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.248882 |
40002:2025 | 65,860 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)C1 | 5.223279 |
40002:2025 | 65,863 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)C1 | 4.855842 |
40002:2025 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCN(C)C4)nn3)COC2)c(C)c1 | 6.361955 |
40002:2025 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1)C(C)(C)C | 6.0457 |
40002:2025 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.919394 |
40002:2025 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.725426 |
40002:2025 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.272138 |
40002:2025 | 65,888 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)C1 | 4.786403 |
40002:2025 | 65,891 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)C1 | 5.323081 |
40002:2025 | 65,892 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)C1 | 4.402401 |
40002:2025 | 65,905 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)C1 | 5.708331 |
40002:2025 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)CCC1 | 5.995703 |
40002:2025 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.026591 |
40002:2025 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)c1 | 6.067323 |
40002:2025 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCN(C)C4)nn3)CC2)cc1 | 5.209286 |
40002:2025 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCN(C)C3)nn1)CC(C)(C)O2 | 6.463053 |
40002:2025 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)(OC2CCC2)CC1 | 5.571478 |
40002:2025 | 65,938 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)C1 | 4.453961 |
40002:2025 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)C2CCCCC2)c1 | 5.556517 |
40002:2025 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)CC1 | 5.983716 |
40002:2025 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.509405 |
40002:2025 | 65,952 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)C1 | 4.07115 |
40002:2025 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1)c1csc2ccccc12 | 6.165091 |
40002:2025 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)CCCOC1 | 5.539886 |
40002:2025 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)c1 | 6.006042 |
40002:2025 | 65,981 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)C1 | 5.671828 |
40002:2025 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)cc1 | 6.074211 |
40002:2025 | 65,986 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)C1 | 5.962164 |
40002:2025 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.422472 |
40002:2025 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)ccc1CS(C)(=O)=O | 6.005735 |
40002:2025 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1)c1ccc2c(c1)OCCO2 | 6.123562 |
40002:2025 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCN(C)C2)nn1 | 5.759389 |
40002:2025 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)c1C | 5.791344 |
40002:2025 | 66,021 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)C1 | 4.981158 |
40002:2025 | 66,029 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)C1 | 5.13146 |
40002:2025 | 66,039 | CN1CCC(c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)C1 | 4.700151 |
40002:2025 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCN(C)C3)nn2)CC1 | 6.122672 |
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