mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:395 | 65,807 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)ccc2nccn12 | 5.673982 |
40002:395 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)C(C)C)cc1 | 5.63544 |
40002:395 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1)COC | 5.854972 |
40002:395 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1)C1CCOCC1 | 5.727588 |
40002:395 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 5.479404 |
40002:395 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)c1 | 5.456358 |
40002:395 | 65,841 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)ccc2nccn12 | 6.045779 |
40002:395 | 65,842 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)ccc2nccn12 | 5.921283 |
40002:395 | 65,843 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)ccc2nccn12 | 6.169133 |
40002:395 | 65,849 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)ccc2nccn12 | 6.015955 |
40002:395 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc5nccn5c4C)nn3)C2)cc1 | 6.368104 |
40002:395 | 65,855 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)ccc2nccn12 | 6.132657 |
40002:395 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 5.232288 |
40002:395 | 65,860 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)ccc2nccn12 | 5.730683 |
40002:395 | 65,863 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)ccc2nccn12 | 5.190505 |
40002:395 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc5nccn5c4C)nn3)COC2)c(C)c1 | 6.498778 |
40002:395 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1)C(C)(C)C | 5.758463 |
40002:395 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 5.748037 |
40002:395 | 65,872 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)ccc2nccn12 | 5.750234 |
40002:395 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 5.485901 |
40002:395 | 65,888 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)ccc2nccn12 | 5.543585 |
40002:395 | 65,891 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)ccc2nccn12 | 6.002827 |
40002:395 | 65,892 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)ccc2nccn12 | 5.345664 |
40002:395 | 65,905 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)ccc2nccn12 | 6.316616 |
40002:395 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)CCC1 | 6.2596 |
40002:395 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 4.778308 |
40002:395 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)c1 | 6.11105 |
40002:395 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc5nccn5c4C)nn3)CC2)cc1 | 5.372928 |
40002:395 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc4nccn4c3C)nn1)CC(C)(C)O2 | 6.51666 |
40002:395 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)(OC2CCC2)CC1 | 5.993947 |
40002:395 | 65,938 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)ccc2nccn12 | 4.978839 |
40002:395 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)C2CCCCC2)c1 | 5.850683 |
40002:395 | 65,942 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)ccc2nccn12 | 6.314382 |
40002:395 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 5.264879 |
40002:395 | 65,952 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)ccc2nccn12 | 5.157932 |
40002:395 | 65,953 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)ccc2nccn12 | 6.290586 |
40002:395 | 65,960 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)ccc2nccn12 | 5.747046 |
40002:395 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)c1 | 5.887432 |
40002:395 | 65,981 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)ccc2nccn12 | 6.419341 |
40002:395 | 65,984 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)ccc2nccn12 | 5.584918 |
40002:395 | 65,986 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)ccc2nccn12 | 6.671378 |
40002:395 | 66,002 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)ccc2nccn12 | 5.58975 |
40002:395 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)ccc1CS(C)(=O)=O | 5.815772 |
40002:395 | 66,005 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)ccc2nccn12 | 6.640375 |
40002:395 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc3nccn3c2C)nn1 | 5.919451 |
40002:395 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)c1C | 5.546002 |
40002:395 | 66,021 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)ccc2nccn12 | 5.399664 |
40002:395 | 66,029 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)ccc2nccn12 | 5.691228 |
40002:395 | 66,039 | Cc1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)ccc2nccn12 | 5.393344 |
40002:395 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc4nccn4c3C)nn2)CC1 | 6.340294 |
40002:411 | 65,807 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.423493 |
40002:411 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)C(C)C)cc1 | 5.381074 |
40002:411 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1)COC | 5.723782 |
40002:411 | 65,828 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 6.159777 |
40002:411 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1 | 5.259963 |
40002:411 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)c1 | 5.097808 |
40002:411 | 65,841 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.951715 |
40002:411 | 65,842 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.842794 |
40002:411 | 65,843 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.100387 |
40002:411 | 65,849 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.847415 |
40002:411 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnccc4C)nn3)C2)cc1 | 6.367306 |
40002:411 | 65,855 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 6.011539 |
40002:411 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1 | 5.202291 |
40002:411 | 65,860 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.664508 |
40002:411 | 65,863 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.870344 |
40002:411 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnccc4C)nn3)COC2)c(C)c1 | 6.464551 |
40002:411 | 65,867 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 6.205057 |
40002:411 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1 | 5.342942 |
40002:411 | 65,872 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.41181 |
40002:411 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1 | 5.237802 |
40002:411 | 65,888 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.428431 |
40002:411 | 65,891 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.820725 |
40002:411 | 65,892 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.252312 |
40002:411 | 65,905 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.293973 |
40002:411 | 65,917 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.481829 |
40002:411 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1 | 4.283145 |
40002:411 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)c1 | 5.915454 |
40002:411 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnccc4C)nn3)CC2)cc1 | 4.921438 |
40002:411 | 65,931 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.754898 |
40002:411 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)(OC2CCC2)CC1 | 6.09867 |
40002:411 | 65,938 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.091754 |
40002:411 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)C2CCCCC2)c1 | 5.738421 |
40002:411 | 65,942 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.272434 |
40002:411 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnccc2C)nn1 | 5.113644 |
40002:411 | 65,952 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.077257 |
40002:411 | 65,953 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 6.195577 |
40002:411 | 65,960 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.658407 |
40002:411 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)c1 | 5.721391 |
40002:411 | 65,981 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.918143 |
40002:411 | 65,984 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.220468 |
40002:411 | 65,986 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.741303 |
40002:411 | 66,002 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.351172 |
40002:411 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)ccc1CS(C)(=O)=O | 5.680214 |
40002:411 | 66,005 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.483256 |
40002:411 | 66,010 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.937964 |
40002:411 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)c1C | 5.213563 |
40002:411 | 66,021 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.471619 |
40002:411 | 66,029 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.415383 |
40002:411 | 66,039 | Cc1ccncc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.40016 |
40002:411 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnccc3C)nn2)CC1 | 6.317648 |
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