mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1720 | 65,807 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc1 | 5.389416 |
40002:1720 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)C(C)C)cc1 | 5.596354 |
40002:1720 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1)COC | 5.793276 |
40002:1720 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1)C1CCOCC1 | 5.457743 |
40002:1720 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.422707 |
40002:1720 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)c1 | 5.264967 |
40002:1720 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1)C1COc2ccccc2C1 | 5.661331 |
40002:1720 | 65,842 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc1 | 5.361975 |
40002:1720 | 65,843 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc1 | 6.136025 |
40002:1720 | 65,849 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc1 | 5.564554 |
40002:1720 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4ccc(C#N)cc4)nn3)C2)cc1 | 6.174033 |
40002:1720 | 65,855 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc1 | 5.466218 |
40002:1720 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.097314 |
40002:1720 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)CCCC1(F)F | 5.625291 |
40002:1720 | 65,863 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc1 | 4.806805 |
40002:1720 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4ccc(C#N)cc4)nn3)COC2)c(C)c1 | 6.38422 |
40002:1720 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1)C(C)(C)C | 5.442575 |
40002:1720 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.641713 |
40002:1720 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.765179 |
40002:1720 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.246817 |
40002:1720 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3ccc(C#N)cc3)nn1)CO2 | 5.450258 |
40002:1720 | 65,891 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc1 | 5.482368 |
40002:1720 | 65,892 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc1 | 5.712828 |
40002:1720 | 65,905 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc1 | 6.204506 |
40002:1720 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)CCC1 | 6.026954 |
40002:1720 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 4.773828 |
40002:1720 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)c1 | 5.82757 |
40002:1720 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4ccc(C#N)cc4)nn3)CC2)cc1 | 5.046438 |
40002:1720 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3ccc(C#N)cc3)nn1)CC(C)(C)O2 | 6.320449 |
40002:1720 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)(OC2CCC2)CC1 | 6.125805 |
40002:1720 | 65,938 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc1 | 5.328629 |
40002:1720 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)C2CCCCC2)c1 | 5.588247 |
40002:1720 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)CC1 | 6.02186 |
40002:1720 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.311898 |
40002:1720 | 65,952 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc1 | 5.001027 |
40002:1720 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1)c1csc2ccccc12 | 5.884337 |
40002:1720 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)CCCOC1 | 5.966655 |
40002:1720 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)c1 | 5.67013 |
40002:1720 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)cc1 | 5.593338 |
40002:1720 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)cc1 | 5.691784 |
40002:1720 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 6.375348 |
40002:1720 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.989397 |
40002:1720 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)ccc1CS(C)(=O)=O | 5.713921 |
40002:1720 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1)c1ccc2c(c1)OCCO2 | 6.092181 |
40002:1720 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2ccc(C#N)cc2)nn1 | 5.613066 |
40002:1720 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)c1C | 5.429311 |
40002:1720 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)CCCC1 | 5.588481 |
40002:1720 | 66,029 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc1 | 5.096205 |
40002:1720 | 66,039 | N#Cc1ccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc1 | 5.631595 |
40002:1720 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3ccc(C#N)cc3)nn2)CC1 | 6.042112 |
40002:1728 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.228575 |
40002:1728 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)C(C)C)cc1 | 5.802808 |
40002:1728 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1)COC | 5.556481 |
40002:1728 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1)C1CCOCC1 | 5.42914 |
40002:1728 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.527579 |
40002:1728 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)c1 | 5.2476 |
40002:1728 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1)C1COc2ccccc2C1 | 5.612046 |
40002:1728 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.49807 |
40002:1728 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.622065 |
40002:1728 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.334537 |
40002:1728 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CC(F)(F)C4)nn3)C2)cc1 | 6.058839 |
40002:1728 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.449013 |
40002:1728 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.204194 |
40002:1728 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)CCCC1(F)F | 5.616472 |
40002:1728 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 4.621848 |
40002:1728 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CC(F)(F)C4)nn3)COC2)c(C)c1 | 6.545761 |
40002:1728 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1)C(C)(C)C | 5.91746 |
40002:1728 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 6.093072 |
40002:1728 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.516016 |
40002:1728 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.582258 |
40002:1728 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C3CC(F)(F)C3)nn1)CO2 | 5.460266 |
40002:1728 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.393579 |
40002:1728 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.029867 |
40002:1728 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.578299 |
40002:1728 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)CCC1 | 6.002546 |
40002:1728 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 4.986635 |
40002:1728 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)c1 | 5.795262 |
40002:1728 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CC(F)(F)C4)nn3)CC2)cc1 | 5.232788 |
40002:1728 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CC(F)(F)C3)nn1)CC(C)(C)O2 | 6.553315 |
40002:1728 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)(OC2CCC2)CC1 | 5.698493 |
40002:1728 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.084285 |
40002:1728 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)C2CCCCC2)c1 | 5.550286 |
40002:1728 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)CC1 | 5.841433 |
40002:1728 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.414442 |
40002:1728 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 4.788216 |
40002:1728 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1)c1csc2ccccc12 | 5.807592 |
40002:1728 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)CCCOC1 | 5.526122 |
40002:1728 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)c1 | 5.731122 |
40002:1728 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)cc1 | 5.784083 |
40002:1728 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)cc1 | 5.691654 |
40002:1728 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 6.400773 |
40002:1728 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.690902 |
40002:1728 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)ccc1CS(C)(=O)=O | 5.792316 |
40002:1728 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1)c1ccc2c(c1)OCCO2 | 6.015998 |
40002:1728 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.930903 |
40002:1728 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)c1C | 5.715324 |
40002:1728 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)CCCC1 | 5.179468 |
40002:1728 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 5.177198 |
40002:1728 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C2CC(F)(F)C2)nn1 | 4.97374 |
40002:1728 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CC(F)(F)C3)nn2)CC1 | 5.76489 |
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