mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1820 | 65,807 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)[Si](C)(C)C | 4.734539 |
40002:1820 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)C(C)C)cc1 | 5.574688 |
40002:1820 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)COC | 5.302981 |
40002:1820 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)C1CCOCC1 | 5.321032 |
40002:1820 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.334589 |
40002:1820 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)c1 | 5.746062 |
40002:1820 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)C1COc2ccccc2C1 | 5.226904 |
40002:1820 | 65,842 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)[Si](C)(C)C | 5.029895 |
40002:1820 | 65,843 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)[Si](C)(C)C | 5.228403 |
40002:1820 | 65,849 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)[Si](C)(C)C | 5.07183 |
40002:1820 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CN([Si](C)(C)C)[Si](C)(C)C)nn3)C2)cc1 | 5.659235 |
40002:1820 | 65,855 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)[Si](C)(C)C | 5.102943 |
40002:1820 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.371914 |
40002:1820 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)CCCC1(F)F | 5.277731 |
40002:1820 | 65,863 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)[Si](C)(C)C | 4.889711 |
40002:1820 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CN([Si](C)(C)C)[Si](C)(C)C)nn3)COC2)c(C)c1 | 5.975508 |
40002:1820 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)C(C)(C)C | 5.43536 |
40002:1820 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.81503 |
40002:1820 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.36256 |
40002:1820 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.421855 |
40002:1820 | 65,888 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)[Si](C)(C)C | 4.758075 |
40002:1820 | 65,891 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)[Si](C)(C)C | 5.404199 |
40002:1820 | 65,892 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)[Si](C)(C)C | 4.738264 |
40002:1820 | 65,905 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)[Si](C)(C)C | 5.297051 |
40002:1820 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)CCC1 | 5.406245 |
40002:1820 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.349461 |
40002:1820 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)c1 | 5.589914 |
40002:1820 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CN([Si](C)(C)C)[Si](C)(C)C)nn3)CC2)cc1 | 5.53725 |
40002:1820 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)CC(C)(C)O2 | 5.764084 |
40002:1820 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)(OC2CCC2)CC1 | 5.108845 |
40002:1820 | 65,938 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)[Si](C)(C)C | 5.178546 |
40002:1820 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)C2CCCCC2)c1 | 5.331986 |
40002:1820 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)CC1 | 5.586796 |
40002:1820 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.353802 |
40002:1820 | 65,952 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)[Si](C)(C)C | 4.820768 |
40002:1820 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)c1csc2ccccc12 | 5.565747 |
40002:1820 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)CCCOC1 | 5.153443 |
40002:1820 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)c1 | 5.423872 |
40002:1820 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)cc1 | 5.414262 |
40002:1820 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)cc1 | 5.512895 |
40002:1820 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.143259 |
40002:1820 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.005724 |
40002:1820 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)ccc1CS(C)(=O)=O | 6.206977 |
40002:1820 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.371956 |
40002:1820 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CN([Si](C)(C)C)[Si](C)(C)C)nn1 | 5.356443 |
40002:1820 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)c1C | 5.316368 |
40002:1820 | 66,021 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)[Si](C)(C)C | 5.651078 |
40002:1820 | 66,029 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)[Si](C)(C)C | 5.354189 |
40002:1820 | 66,039 | C[Si](C)(C)N(Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)[Si](C)(C)C | 4.820014 |
40002:1820 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CN([Si](C)(C)C)[Si](C)(C)C)nn2)CC1 | 5.467817 |
40002:1848 | 65,807 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc1 | 5.506712 |
40002:1848 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)C(C)C)cc1 | 5.744358 |
40002:1848 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1)COC | 5.977483 |
40002:1848 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1)C1CCOCC1 | 6.095572 |
40002:1848 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 5.824329 |
40002:1848 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)c1 | 6.072861 |
40002:1848 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1)C1COc2ccccc2C1 | 6.14083 |
40002:1848 | 65,842 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc1 | 5.827213 |
40002:1848 | 65,843 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc1 | 5.898751 |
40002:1848 | 65,849 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc1 | 5.789437 |
40002:1848 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(CN(C)C)cc4)nn3)C2)cc1 | 6.453644 |
40002:1848 | 65,855 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc1 | 5.681355 |
40002:1848 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 5.172555 |
40002:1848 | 65,860 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cc1 | 5.756225 |
40002:1848 | 65,863 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc1 | 5.110405 |
40002:1848 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(CN(C)C)cc4)nn3)COC2)c(C)c1 | 6.636212 |
40002:1848 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1)C(C)(C)C | 5.60589 |
40002:1848 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 6.020717 |
40002:1848 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 5.829514 |
40002:1848 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 6.108279 |
40002:1848 | 65,888 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cc1 | 5.340711 |
40002:1848 | 65,891 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc1 | 5.944397 |
40002:1848 | 65,892 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc1 | 5.197011 |
40002:1848 | 65,905 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc1 | 6.041748 |
40002:1848 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)CCC1 | 6.014504 |
40002:1848 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 5.478404 |
40002:1848 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)c1 | 6.468119 |
40002:1848 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(CN(C)C)cc4)nn3)CC2)cc1 | 5.806298 |
40002:1848 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(CN(C)C)cc3)nn1)CC(C)(C)O2 | 6.364904 |
40002:1848 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)(OC2CCC2)CC1 | 6.352029 |
40002:1848 | 65,938 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc1 | 5.327837 |
40002:1848 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)C2CCCCC2)c1 | 6.052167 |
40002:1848 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)CC1 | 6.41841 |
40002:1848 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 5.637227 |
40002:1848 | 65,952 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc1 | 5.637913 |
40002:1848 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1)c1csc2ccccc12 | 6.162458 |
40002:1848 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)CCCOC1 | 6.042553 |
40002:1848 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)c1 | 6.080858 |
40002:1848 | 65,981 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cc1 | 5.383421 |
40002:1848 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)cc1 | 6.06551 |
40002:1848 | 65,986 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cc1 | 6.250386 |
40002:1848 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 6.269055 |
40002:1848 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)ccc1CS(C)(=O)=O | 6.07895 |
40002:1848 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1)c1ccc2c(c1)OCCO2 | 6.282914 |
40002:1848 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(C)C)cc2)nn1 | 6.160368 |
40002:1848 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)c1C | 5.827265 |
40002:1848 | 66,021 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cc1 | 5.827082 |
40002:1848 | 66,029 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc1 | 5.873035 |
40002:1848 | 66,039 | CN(C)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc1 | 5.475008 |
40002:1848 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(C)C)cc3)nn2)CC1 | 6.675914 |
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