mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:340 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.523262 |
40002:340 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)C(C)C)cc1 | 5.448314 |
40002:340 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1)COC | 5.765364 |
40002:340 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1)C1CCOCC1 | 5.415655 |
40002:340 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.378907 |
40002:340 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)c1 | 5.024428 |
40002:340 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1)C1COc2ccccc2C1 | 5.556966 |
40002:340 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.690251 |
40002:340 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 6.096333 |
40002:340 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.782915 |
40002:340 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4cccs4)nn3)C2)cc1 | 6.312848 |
40002:340 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.989642 |
40002:340 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 4.914267 |
40002:340 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)CCCC1(F)F | 5.380047 |
40002:340 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.193542 |
40002:340 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4cccs4)nn3)COC2)c(C)c1 | 6.578501 |
40002:340 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1)C(C)(C)C | 5.395107 |
40002:340 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.302281 |
40002:340 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.57424 |
40002:340 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.11154 |
40002:340 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3cccs3)nn1)CO2 | 5.244072 |
40002:340 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.698038 |
40002:340 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.329685 |
40002:340 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 6.348322 |
40002:340 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)CCC1 | 6.165048 |
40002:340 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 4.385954 |
40002:340 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)c1 | 5.927596 |
40002:340 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4cccs4)nn3)CC2)cc1 | 5.016209 |
40002:340 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3cccs3)nn1)CC(C)(C)O2 | 6.620615 |
40002:340 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)(OC2CCC2)CC1 | 5.922607 |
40002:340 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.174837 |
40002:340 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)C2CCCCC2)c1 | 5.579245 |
40002:340 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)CC1 | 6.059308 |
40002:340 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.035306 |
40002:340 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 4.999815 |
40002:340 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1)c1csc2ccccc12 | 5.865676 |
40002:340 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)CCCOC1 | 5.796926 |
40002:340 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)c1 | 5.742002 |
40002:340 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)cc1 | 5.523124 |
40002:340 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)cc1 | 5.664144 |
40002:340 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 6.423875 |
40002:340 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.838044 |
40002:340 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)ccc1CS(C)(=O)=O | 5.605307 |
40002:340 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1)c1ccc2c(c1)OCCO2 | 6.002465 |
40002:340 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.525574 |
40002:340 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)c1C | 5.177951 |
40002:340 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)CCCC1 | 5.164747 |
40002:340 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.471932 |
40002:340 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2cccs2)nn1 | 5.559693 |
40002:340 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3cccs3)nn2)CC1 | 6.291763 |
40002:341 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.393533 |
40002:341 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)C(C)C)cc1 | 5.289012 |
40002:341 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1)COC | 5.583309 |
40002:341 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1)C1CCOCC1 | 5.315898 |
40002:341 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.195311 |
40002:341 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)c1 | 4.948861 |
40002:341 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1)C1COc2ccccc2C1 | 5.474148 |
40002:341 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.670898 |
40002:341 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 6.073301 |
40002:341 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.66599 |
40002:341 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4ccsc4)nn3)C2)cc1 | 6.232468 |
40002:341 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.891272 |
40002:341 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 4.889777 |
40002:341 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)CCCC1(F)F | 5.288485 |
40002:341 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.037015 |
40002:341 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4ccsc4)nn3)COC2)c(C)c1 | 6.377931 |
40002:341 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1)C(C)(C)C | 5.213845 |
40002:341 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.085002 |
40002:341 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.438951 |
40002:341 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.022614 |
40002:341 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3ccsc3)nn1)CO2 | 5.088503 |
40002:341 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.593095 |
40002:341 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.444917 |
40002:341 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 6.2671 |
40002:341 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)CCC1 | 5.987333 |
40002:341 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 4.239014 |
40002:341 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)c1 | 5.842637 |
40002:341 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4ccsc4)nn3)CC2)cc1 | 4.9171 |
40002:341 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3ccsc3)nn1)CC(C)(C)O2 | 6.407948 |
40002:341 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)(OC2CCC2)CC1 | 5.994193 |
40002:341 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.19446 |
40002:341 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)C2CCCCC2)c1 | 5.472853 |
40002:341 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)CC1 | 6.05764 |
40002:341 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 4.952028 |
40002:341 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 4.926745 |
40002:341 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1)c1csc2ccccc12 | 5.802104 |
40002:341 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)CCCOC1 | 5.77419 |
40002:341 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)c1 | 5.573329 |
40002:341 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)cc1 | 5.466042 |
40002:341 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)cc1 | 5.534473 |
40002:341 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 6.363927 |
40002:341 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.724209 |
40002:341 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)ccc1CS(C)(=O)=O | 5.453698 |
40002:341 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1)c1ccc2c(c1)OCCO2 | 5.931542 |
40002:341 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.38665 |
40002:341 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)c1C | 4.985976 |
40002:341 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)CCCC1 | 5.181674 |
40002:341 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.377874 |
40002:341 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2ccsc2)nn1 | 5.561156 |
40002:341 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3ccsc3)nn2)CC1 | 6.237573 |
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