mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2091 | 65,807 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.363345 |
40002:2091 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)C(C)C)cc1 | 5.582124 |
40002:2091 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1)COC | 5.925701 |
40002:2091 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1)C1CCOCC1 | 5.708342 |
40002:2091 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.423035 |
40002:2091 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)c1 | 5.028057 |
40002:2091 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1)C1COc2ccccc2C1 | 5.768376 |
40002:2091 | 65,842 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.736848 |
40002:2091 | 65,843 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.750832 |
40002:2091 | 65,849 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.631474 |
40002:2091 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn(C)cn4)nn3)C2)cc1 | 6.535418 |
40002:2091 | 65,855 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.773398 |
40002:2091 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.35119 |
40002:2091 | 65,860 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.356912 |
40002:2091 | 65,863 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 4.773766 |
40002:2091 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn(C)cn4)nn3)COC2)c(C)c1 | 6.763876 |
40002:2091 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1)C(C)(C)C | 5.913869 |
40002:2091 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.614966 |
40002:2091 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.762085 |
40002:2091 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.300161 |
40002:2091 | 65,888 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.183701 |
40002:2091 | 65,891 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 5.721564 |
40002:2091 | 65,892 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 4.846096 |
40002:2091 | 65,905 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 5.973031 |
40002:2091 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)CCC1 | 6.442543 |
40002:2091 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 4.367941 |
40002:2091 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)c1 | 6.054712 |
40002:2091 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn(C)cn4)nn3)CC2)cc1 | 5.037052 |
40002:2091 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cn(C)cn3)nn1)CC(C)(C)O2 | 6.821551 |
40002:2091 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)(OC2CCC2)CC1 | 6.083231 |
40002:2091 | 65,938 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 4.81611 |
40002:2091 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)C2CCCCC2)c1 | 5.796066 |
40002:2091 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)CC1 | 6.25133 |
40002:2091 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.320748 |
40002:2091 | 65,952 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 4.828547 |
40002:2091 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1)c1csc2ccccc12 | 6.194388 |
40002:2091 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)CCCOC1 | 6.035706 |
40002:2091 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)c1 | 5.872881 |
40002:2091 | 65,981 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.942372 |
40002:2091 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)cc1 | 5.794776 |
40002:2091 | 65,986 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.187809 |
40002:2091 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 6.050087 |
40002:2091 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)ccc1CS(C)(=O)=O | 5.529347 |
40002:2091 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1)c1ccc2c(c1)OCCO2 | 6.474378 |
40002:2091 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cn(C)cn2)nn1 | 5.761595 |
40002:2091 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)c1C | 5.275749 |
40002:2091 | 66,021 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 4.978592 |
40002:2091 | 66,029 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.27645 |
40002:2091 | 66,039 | Cn1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.041081 |
40002:2091 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)cn3)nn2)CC1 | 6.429917 |
40002:2092 | 65,807 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C1CC1 | 5.942265 |
40002:2092 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)C(C)C)cc1 | 5.957904 |
40002:2092 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1)COC | 5.701807 |
40002:2092 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1)C1CCOCC1 | 5.471082 |
40002:2092 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.54968 |
40002:2092 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)c1 | 5.648217 |
40002:2092 | 65,841 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1)C1CC1 | 6.184243 |
40002:2092 | 65,842 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C1CC1 | 5.97954 |
40002:2092 | 65,843 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C1CC1 | 6.132238 |
40002:2092 | 65,849 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C1CC1 | 6.14421 |
40002:2092 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)C4CC4)nn3)C2)cc1 | 6.221457 |
40002:2092 | 65,855 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C1CC1 | 6.169448 |
40002:2092 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.079545 |
40002:2092 | 65,860 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C1CC1 | 5.570187 |
40002:2092 | 65,863 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C1CC1 | 5.681375 |
40002:2092 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)C4CC4)nn3)COC2)c(C)c1 | 6.391973 |
40002:2092 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1)C(C)(C)C | 5.856092 |
40002:2092 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.828157 |
40002:2092 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.721659 |
40002:2092 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.22799 |
40002:2092 | 65,888 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C1CC1 | 5.305913 |
40002:2092 | 65,891 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C1CC1 | 5.952517 |
40002:2092 | 65,892 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C1CC1 | 4.969657 |
40002:2092 | 65,905 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C1CC1 | 6.442347 |
40002:2092 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)CCC1 | 5.990458 |
40002:2092 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 4.858434 |
40002:2092 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)c1 | 6.032713 |
40002:2092 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)C4CC4)nn3)CC2)cc1 | 5.249723 |
40002:2092 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)C3CC3)nn1)CC(C)(C)O2 | 6.551268 |
40002:2092 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)(OC2CCC2)CC1 | 5.567336 |
40002:2092 | 65,938 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C1CC1 | 5.041041 |
40002:2092 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)C2CCCCC2)c1 | 5.650217 |
40002:2092 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)CC1 | 6.106108 |
40002:2092 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.287903 |
40002:2092 | 65,952 | CC(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C1CC1 | 4.745073 |
40002:2092 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1)c1csc2ccccc12 | 6.191494 |
40002:2092 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)CCCOC1 | 5.613885 |
40002:2092 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)c1 | 5.9846 |
40002:2092 | 65,981 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)C1CC1 | 6.312148 |
40002:2092 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)cc1 | 6.085312 |
40002:2092 | 65,986 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)C1CC1 | 6.548175 |
40002:2092 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.541568 |
40002:2092 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)ccc1CS(C)(=O)=O | 6.160175 |
40002:2092 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1)c1ccc2c(c1)OCCO2 | 6.070008 |
40002:2092 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)C2CC2)nn1 | 5.677645 |
40002:2092 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)c1C | 5.699008 |
40002:2092 | 66,021 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C1CC1 | 5.476709 |
40002:2092 | 66,029 | CC(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C1CC1 | 5.865326 |
40002:2092 | 66,039 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C1CC1 | 5.298133 |
40002:2092 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)C3CC3)nn2)CC1 | 6.084889 |
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