mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:257 | 65,807 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.156138 |
40002:257 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)C(C)C)cc1 | 5.14953 |
40002:257 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1)COC | 5.362083 |
40002:257 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1)C1CCOCC1 | 5.238135 |
40002:257 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.04999 |
40002:257 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)c1 | 5.123052 |
40002:257 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1)C1COc2ccccc2C1 | 5.382399 |
40002:257 | 65,842 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.554266 |
40002:257 | 65,843 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.553743 |
40002:257 | 65,849 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.502606 |
40002:257 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4ncnn4C)nn3)C2)cc1 | 5.97752 |
40002:257 | 65,855 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.633007 |
40002:257 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.155776 |
40002:257 | 65,860 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 4.99292 |
40002:257 | 65,863 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.893583 |
40002:257 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4ncnn4C)nn3)COC2)c(C)c1 | 6.152687 |
40002:257 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1)C(C)(C)C | 5.415082 |
40002:257 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.32641 |
40002:257 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.231854 |
40002:257 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.133609 |
40002:257 | 65,888 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.822845 |
40002:257 | 65,891 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.756096 |
40002:257 | 65,892 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.881618 |
40002:257 | 65,905 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.795721 |
40002:257 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)CCC1 | 5.977558 |
40002:257 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 4.500014 |
40002:257 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)c1 | 5.622937 |
40002:257 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4ncnn4C)nn3)CC2)cc1 | 4.970058 |
40002:257 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3ncnn3C)nn1)CC(C)(C)O2 | 6.362866 |
40002:257 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)(OC2CCC2)CC1 | 5.658522 |
40002:257 | 65,938 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.632529 |
40002:257 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)C2CCCCC2)c1 | 5.378803 |
40002:257 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)CC1 | 5.861291 |
40002:257 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.088135 |
40002:257 | 65,952 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.753695 |
40002:257 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1)c1csc2ccccc12 | 5.582467 |
40002:257 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)CCCOC1 | 5.358866 |
40002:257 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)c1 | 5.49349 |
40002:257 | 65,981 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.740979 |
40002:257 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)cc1 | 5.382623 |
40002:257 | 65,986 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.639905 |
40002:257 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.386752 |
40002:257 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)ccc1CS(C)(=O)=O | 5.43353 |
40002:257 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1)c1ccc2c(c1)OCCO2 | 5.71031 |
40002:257 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2ncnn2C)nn1 | 5.302136 |
40002:257 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)c1C | 5.055027 |
40002:257 | 66,021 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 4.811006 |
40002:257 | 66,029 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.373721 |
40002:257 | 66,039 | Cn1ncnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.919269 |
40002:257 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3ncnn3C)nn2)CC1 | 5.896451 |
40002:258 | 65,807 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.11891 |
40002:258 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)C(C)C)cc1 | 5.535602 |
40002:258 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1)COC | 5.624744 |
40002:258 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1)C1CCOCC1 | 5.513567 |
40002:258 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.357502 |
40002:258 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)c1 | 5.300349 |
40002:258 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1)C1COc2ccccc2C1 | 5.755759 |
40002:258 | 65,842 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.586744 |
40002:258 | 65,843 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.538914 |
40002:258 | 65,849 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.577661 |
40002:258 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4nncn4C)nn3)C2)cc1 | 6.220962 |
40002:258 | 65,855 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.644691 |
40002:258 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.334354 |
40002:258 | 65,860 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 4.976042 |
40002:258 | 65,863 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.884504 |
40002:258 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4nncn4C)nn3)COC2)c(C)c1 | 6.372706 |
40002:258 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1)C(C)(C)C | 5.835855 |
40002:258 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.630248 |
40002:258 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.517821 |
40002:258 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.377332 |
40002:258 | 65,888 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.817806 |
40002:258 | 65,891 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.722783 |
40002:258 | 65,892 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.83679 |
40002:258 | 65,905 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.769188 |
40002:258 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)CCC1 | 6.222623 |
40002:258 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 4.672997 |
40002:258 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)c1 | 5.915687 |
40002:258 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4nncn4C)nn3)CC2)cc1 | 5.246859 |
40002:258 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3nncn3C)nn1)CC(C)(C)O2 | 6.6281 |
40002:258 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)(OC2CCC2)CC1 | 5.691004 |
40002:258 | 65,938 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.621084 |
40002:258 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)C2CCCCC2)c1 | 5.625867 |
40002:258 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)CC1 | 6.081972 |
40002:258 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.462839 |
40002:258 | 65,952 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.725439 |
40002:258 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1)c1csc2ccccc12 | 5.924522 |
40002:258 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)CCCOC1 | 5.410691 |
40002:258 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)c1 | 5.7994 |
40002:258 | 65,981 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.749789 |
40002:258 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)cc1 | 5.65066 |
40002:258 | 65,986 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.696246 |
40002:258 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.538406 |
40002:258 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)ccc1CS(C)(=O)=O | 5.607014 |
40002:258 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1)c1ccc2c(c1)OCCO2 | 5.946915 |
40002:258 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2nncn2C)nn1 | 5.608561 |
40002:258 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)c1C | 5.330456 |
40002:258 | 66,021 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 4.741558 |
40002:258 | 66,029 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.341866 |
40002:258 | 66,039 | Cn1cnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.859973 |
40002:258 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3nncn3C)nn2)CC1 | 6.15967 |
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