mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:888 | 65,807 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.134147 |
40002:888 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)C(C)C)cc1 | 5.971892 |
40002:888 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1)COC | 5.589396 |
40002:888 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1)C1CCOCC1 | 5.474498 |
40002:888 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.503854 |
40002:888 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)c1 | 5.900645 |
40002:888 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1)C1COc2ccccc2C1 | 5.813054 |
40002:888 | 65,842 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 5.34686 |
40002:888 | 65,843 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 5.374293 |
40002:888 | 65,849 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 5.401523 |
40002:888 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CN4CCN(C(C)(C)C)CC4)nn3)C2)cc1 | 6.048399 |
40002:888 | 65,855 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 5.304666 |
40002:888 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.217666 |
40002:888 | 65,860 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 5.170509 |
40002:888 | 65,863 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 5.080238 |
40002:888 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CN4CCN(C(C)(C)C)CC4)nn3)COC2)c(C)c1 | 6.360489 |
40002:888 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1)C(C)(C)C | 5.784525 |
40002:888 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 6.049134 |
40002:888 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.700744 |
40002:888 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.695609 |
40002:888 | 65,888 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 4.696449 |
40002:888 | 65,891 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 5.583373 |
40002:888 | 65,892 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 4.684048 |
40002:888 | 65,905 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 5.570807 |
40002:888 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)CCC1 | 5.636022 |
40002:888 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.533604 |
40002:888 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)c1 | 6.001254 |
40002:888 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CN4CCN(C(C)(C)C)CC4)nn3)CC2)cc1 | 5.705703 |
40002:888 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CN3CCN(C(C)(C)C)CC3)nn1)CC(C)(C)O2 | 6.210033 |
40002:888 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)(OC2CCC2)CC1 | 5.593232 |
40002:888 | 65,938 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 4.64429 |
40002:888 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)C2CCCCC2)c1 | 5.509252 |
40002:888 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)CC1 | 6.092387 |
40002:888 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.572616 |
40002:888 | 65,952 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 4.661315 |
40002:888 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1)c1csc2ccccc12 | 5.991833 |
40002:888 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)CCCOC1 | 5.516688 |
40002:888 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)c1 | 5.732842 |
40002:888 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)cc1 | 5.598818 |
40002:888 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)cc1 | 5.897503 |
40002:888 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.707001 |
40002:888 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.475313 |
40002:888 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)ccc1CS(C)(=O)=O | 6.003745 |
40002:888 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1)c1ccc2c(c1)OCCO2 | 5.906445 |
40002:888 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CN2CCN(C(C)(C)C)CC2)nn1 | 5.839748 |
40002:888 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)c1C | 5.764296 |
40002:888 | 66,021 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 5.276695 |
40002:888 | 66,029 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 5.429632 |
40002:888 | 66,039 | CC(C)(C)N1CCN(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 4.945798 |
40002:888 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CN3CCN(C(C)(C)C)CC3)nn2)CC1 | 5.976259 |
40002:889 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.039234 |
40002:889 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)C(C)C)cc1 | 5.470313 |
40002:889 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1)COC | 5.440706 |
40002:889 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1)C1CCOCC1 | 5.250005 |
40002:889 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.318902 |
40002:889 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)c1 | 5.008969 |
40002:889 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1)C1COc2ccccc2C1 | 5.244358 |
40002:889 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.294658 |
40002:889 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.068742 |
40002:889 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.871454 |
40002:889 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cn4cc(C(F)(F)F)cn4)nn3)C2)cc1 | 5.926676 |
40002:889 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.333288 |
40002:889 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.284132 |
40002:889 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)CCCC1(F)F | 5.419343 |
40002:889 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.732318 |
40002:889 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cn4cc(C(F)(F)F)cn4)nn3)COC2)c(C)c1 | 6.449109 |
40002:889 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1)C(C)(C)C | 5.543065 |
40002:889 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.897234 |
40002:889 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.295214 |
40002:889 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.253375 |
40002:889 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cn3cc(C(F)(F)F)cn3)nn1)CO2 | 5.320879 |
40002:889 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.182305 |
40002:889 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.906917 |
40002:889 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.266237 |
40002:889 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)CCC1 | 5.911615 |
40002:889 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.945292 |
40002:889 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)c1 | 5.538393 |
40002:889 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cn4cc(C(F)(F)F)cn4)nn3)CC2)cc1 | 4.971803 |
40002:889 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cn3cc(C(F)(F)F)cn3)nn1)CC(C)(C)O2 | 6.286738 |
40002:889 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)(OC2CCC2)CC1 | 5.616283 |
40002:889 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.846147 |
40002:889 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)C2CCCCC2)c1 | 5.35636 |
40002:889 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)CC1 | 5.55773 |
40002:889 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.371847 |
40002:889 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.913802 |
40002:889 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1)c1csc2ccccc12 | 5.426389 |
40002:889 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)CCCOC1 | 5.347768 |
40002:889 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)c1 | 5.331913 |
40002:889 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)cc1 | 5.517778 |
40002:889 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)cc1 | 5.477011 |
40002:889 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.986733 |
40002:889 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.563896 |
40002:889 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)ccc1CS(C)(=O)=O | 5.491643 |
40002:889 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1)c1ccc2c(c1)OCCO2 | 5.697863 |
40002:889 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.630678 |
40002:889 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)c1C | 5.289049 |
40002:889 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)CCCC1 | 5.095069 |
40002:889 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 5.201526 |
40002:889 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cn2cc(C(F)(F)F)cn2)nn1 | 4.662968 |
40002:889 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cn3cc(C(F)(F)F)cn3)nn2)CC1 | 5.671192 |
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