mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:191 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.06928 |
40002:191 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)C(C)C)cc1 | 5.45792 |
40002:191 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1)COC | 5.48762 |
40002:191 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1)C1CCOCC1 | 5.387377 |
40002:191 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.382945 |
40002:191 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)c1 | 5.152216 |
40002:191 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1)C1COc2ccccc2C1 | 5.32255 |
40002:191 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.232305 |
40002:191 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.179265 |
40002:191 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 4.963079 |
40002:191 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnn4CC(F)(F)F)nn3)C2)cc1 | 5.874399 |
40002:191 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.289495 |
40002:191 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.309719 |
40002:191 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)CCCC1(F)F | 5.567864 |
40002:191 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 4.713055 |
40002:191 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccnn4CC(F)(F)F)nn3)COC2)c(C)c1 | 6.467979 |
40002:191 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1)C(C)(C)C | 5.582291 |
40002:191 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.868938 |
40002:191 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.262534 |
40002:191 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.409495 |
40002:191 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccnn3CC(F)(F)F)nn1)CO2 | 5.283619 |
40002:191 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.156273 |
40002:191 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.118824 |
40002:191 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.265307 |
40002:191 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)CCC1 | 5.913617 |
40002:191 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.083618 |
40002:191 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)c1 | 5.646227 |
40002:191 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnn4CC(F)(F)F)nn3)CC2)cc1 | 5.175846 |
40002:191 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccnn3CC(F)(F)F)nn1)CC(C)(C)O2 | 6.259621 |
40002:191 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)(OC2CCC2)CC1 | 5.676993 |
40002:191 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 4.973253 |
40002:191 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)C2CCCCC2)c1 | 5.480906 |
40002:191 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)CC1 | 5.549763 |
40002:191 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.325258 |
40002:191 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.04054 |
40002:191 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1)c1csc2ccccc12 | 5.385938 |
40002:191 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)CCCOC1 | 5.496739 |
40002:191 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)c1 | 5.32267 |
40002:191 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)cc1 | 5.423863 |
40002:191 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)cc1 | 5.455459 |
40002:191 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 6.037338 |
40002:191 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.684501 |
40002:191 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.512192 |
40002:191 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.764226 |
40002:191 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.600118 |
40002:191 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)c1C | 5.407287 |
40002:191 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)CCCC1 | 5.167576 |
40002:191 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 5.140173 |
40002:191 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccnn2CC(F)(F)F)nn1 | 4.777198 |
40002:191 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3CC(F)(F)F)nn2)CC1 | 5.709826 |
40002:252 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.927222 |
40002:252 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)C(C)C)cc1 | 5.677198 |
40002:252 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1)COC | 5.766355 |
40002:252 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1)C1CCOCC1 | 5.785963 |
40002:252 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.632047 |
40002:252 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)c1 | 5.479424 |
40002:252 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1)C1COc2ccccc2C1 | 5.803246 |
40002:252 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.831421 |
40002:252 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.613677 |
40002:252 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.157687 |
40002:252 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc5c4sc4ccccc45)nn3)C2)cc1 | 6.427181 |
40002:252 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.951202 |
40002:252 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 4.657956 |
40002:252 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)CCCC1(F)F | 5.434563 |
40002:252 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.494532 |
40002:252 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc5c4sc4ccccc45)nn3)COC2)c(C)c1 | 6.458708 |
40002:252 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1)C(C)(C)C | 5.525253 |
40002:252 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.664103 |
40002:252 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.918672 |
40002:252 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.446189 |
40002:252 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cccc4c3sc3ccccc34)nn1)CO2 | 5.465606 |
40002:252 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.205782 |
40002:252 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.088246 |
40002:252 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.673489 |
40002:252 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)CCC1 | 6.198942 |
40002:252 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 4.823854 |
40002:252 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)c1 | 6.178592 |
40002:252 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc5c4sc4ccccc45)nn3)CC2)cc1 | 5.575615 |
40002:252 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc4c3sc3ccccc34)nn1)CC(C)(C)O2 | 6.40275 |
40002:252 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)(OC2CCC2)CC1 | 6.302943 |
40002:252 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.668813 |
40002:252 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)C2CCCCC2)c1 | 5.884452 |
40002:252 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)CC1 | 6.388301 |
40002:252 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.053635 |
40002:252 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.637534 |
40002:252 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1)c1csc2ccccc12 | 6.160429 |
40002:252 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)CCCOC1 | 6.046404 |
40002:252 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)c1 | 5.889754 |
40002:252 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)cc1 | 5.717102 |
40002:252 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)cc1 | 5.892363 |
40002:252 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.624691 |
40002:252 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.111653 |
40002:252 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)ccc1CS(C)(=O)=O | 5.799542 |
40002:252 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1)c1ccc2c(c1)OCCO2 | 6.340758 |
40002:252 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.914153 |
40002:252 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)c1C | 5.326049 |
40002:252 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)CCCC1 | 5.53849 |
40002:252 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 5.794061 |
40002:252 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cccc3c2sc2ccccc23)nn1 | 6.179289 |
40002:252 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc4c3sc3ccccc34)nn2)CC1 | 6.396335 |
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