mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:361 | 65,807 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c(C(F)(F)F)nn1C | 5.102352 |
40002:361 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)C(C)C)cc1 | 5.231624 |
40002:361 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1)COC | 5.271881 |
40002:361 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1)C1CCOCC1 | 5.251868 |
40002:361 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.162957 |
40002:361 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)c1 | 5.238879 |
40002:361 | 65,841 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c(C(F)(F)F)nn1C | 5.051049 |
40002:361 | 65,842 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c(C(F)(F)F)nn1C | 5.168783 |
40002:361 | 65,843 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c(C(F)(F)F)nn1C | 5.114636 |
40002:361 | 65,849 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c(C(F)(F)F)nn1C | 5.094631 |
40002:361 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(C(F)(F)F)nn(C)c4C)nn3)C2)cc1 | 5.746803 |
40002:361 | 65,855 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c(C(F)(F)F)nn1C | 5.133305 |
40002:361 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.138403 |
40002:361 | 65,860 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c(C(F)(F)F)nn1C | 5.569845 |
40002:361 | 65,863 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c(C(F)(F)F)nn1C | 4.857189 |
40002:361 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(C(F)(F)F)nn(C)c4C)nn3)COC2)c(C)c1 | 6.163909 |
40002:361 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1)C(C)(C)C | 5.232009 |
40002:361 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.575443 |
40002:361 | 65,872 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c(C(F)(F)F)nn1C | 5.013899 |
40002:361 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.19975 |
40002:361 | 65,888 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c(C(F)(F)F)nn1C | 4.996458 |
40002:361 | 65,891 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c(C(F)(F)F)nn1C | 5.2459 |
40002:361 | 65,892 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c(C(F)(F)F)nn1C | 5.003262 |
40002:361 | 65,905 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c(C(F)(F)F)nn1C | 5.130397 |
40002:361 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)CCC1 | 5.666867 |
40002:361 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.168455 |
40002:361 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)c1 | 5.473668 |
40002:361 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(C(F)(F)F)nn(C)c4C)nn3)CC2)cc1 | 5.038215 |
40002:361 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(C(F)(F)F)nn(C)c3C)nn1)CC(C)(C)O2 | 5.982786 |
40002:361 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)(OC2CCC2)CC1 | 5.561909 |
40002:361 | 65,938 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c(C(F)(F)F)nn1C | 4.820157 |
40002:361 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)C2CCCCC2)c1 | 5.249918 |
40002:361 | 65,942 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c(C(F)(F)F)nn1C | 5.505005 |
40002:361 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.330863 |
40002:361 | 65,952 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c(C(F)(F)F)nn1C | 4.98978 |
40002:361 | 65,953 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c(C(F)(F)F)nn1C | 5.067471 |
40002:361 | 65,960 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c(C(F)(F)F)nn1C | 5.006908 |
40002:361 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)c1 | 5.114122 |
40002:361 | 65,981 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c(C(F)(F)F)nn1C | 5.198355 |
40002:361 | 65,984 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c(C(F)(F)F)nn1C | 4.961327 |
40002:361 | 65,986 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c(C(F)(F)F)nn1C | 5.541682 |
40002:361 | 66,002 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c(C(F)(F)F)nn1C | 5.101005 |
40002:361 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)ccc1CS(C)(=O)=O | 5.38068 |
40002:361 | 66,005 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c(C(F)(F)F)nn1C | 5.239789 |
40002:361 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(C(F)(F)F)nn(C)c2C)nn1 | 5.346149 |
40002:361 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)c1C | 5.001581 |
40002:361 | 66,021 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c(C(F)(F)F)nn1C | 5.102774 |
40002:361 | 66,029 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c(C(F)(F)F)nn1C | 5.186697 |
40002:361 | 66,039 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c(C(F)(F)F)nn1C | 5.122579 |
40002:361 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(C(F)(F)F)nn(C)c3C)nn2)CC1 | 5.478781 |
40002:364 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.113553 |
40002:364 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)C(C)C)cc1 | 5.407086 |
40002:364 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1)COC | 5.452039 |
40002:364 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1)C1CCOCC1 | 5.298278 |
40002:364 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.32819 |
40002:364 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)c1 | 5.225201 |
40002:364 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.087806 |
40002:364 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.225923 |
40002:364 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.112663 |
40002:364 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 4.829193 |
40002:364 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn(CC(F)(F)F)nc4C(F)(F)F)nn3)C2)cc1 | 5.731852 |
40002:364 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.19996 |
40002:364 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.340111 |
40002:364 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)CCCC1(F)F | 5.573206 |
40002:364 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 4.901166 |
40002:364 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn(CC(F)(F)F)nc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.289705 |
40002:364 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1)C(C)(C)C | 5.518576 |
40002:364 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.778647 |
40002:364 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.341858 |
40002:364 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.225412 |
40002:364 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn1)CO2 | 5.175536 |
40002:364 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.158476 |
40002:364 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.318933 |
40002:364 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.13552 |
40002:364 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)CCC1 | 5.85315 |
40002:364 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.17928 |
40002:364 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)c1 | 5.479723 |
40002:364 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn(CC(F)(F)F)nc4C(F)(F)F)nn3)CC2)cc1 | 5.25506 |
40002:364 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn1)CC(C)(C)O2 | 6.141372 |
40002:364 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.706869 |
40002:364 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.012358 |
40002:364 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.279201 |
40002:364 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)CC1 | 5.463848 |
40002:364 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.376734 |
40002:364 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.286186 |
40002:364 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1)c1csc2ccccc12 | 5.283665 |
40002:364 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)CCCOC1 | 5.538831 |
40002:364 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)c1 | 5.139169 |
40002:364 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)cc1 | 5.584407 |
40002:364 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)cc1 | 5.465111 |
40002:364 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.664756 |
40002:364 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.573674 |
40002:364 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.585433 |
40002:364 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.543852 |
40002:364 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.399974 |
40002:364 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)c1C | 5.245308 |
40002:364 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)CCCC1 | 5.155023 |
40002:364 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.305991 |
40002:364 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cn(CC(F)(F)F)nc2C(F)(F)F)nn1 | 5.029305 |
40002:364 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn(CC(F)(F)F)nc3C(F)(F)F)nn2)CC1 | 5.562975 |
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