mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:484 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.571938 |
40002:484 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)C(C)C)cc1 | 4.573315 |
40002:484 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1)COC | 4.845224 |
40002:484 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1)C1CCOCC1 | 4.464497 |
40002:484 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.773767 |
40002:484 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)c1 | 4.578724 |
40002:484 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1)C1COc2ccccc2C1 | 4.500367 |
40002:484 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.567956 |
40002:484 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.722612 |
40002:484 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.300626 |
40002:484 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(S(F)(F)(F)(F)F)c4)nn3)C2)cc1 | 5.096943 |
40002:484 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.710256 |
40002:484 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.790701 |
40002:484 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)CCCC1(F)F | 4.964796 |
40002:484 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.320606 |
40002:484 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(S(F)(F)(F)(F)F)c4)nn3)COC2)c(C)c1 | 5.743512 |
40002:484 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1)C(C)(C)C | 4.591028 |
40002:484 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 5.214901 |
40002:484 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.69632 |
40002:484 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.812661 |
40002:484 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn1)CO2 | 4.690246 |
40002:484 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.591404 |
40002:484 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.709587 |
40002:484 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.6865 |
40002:484 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)CCC1 | 5.216113 |
40002:484 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.601311 |
40002:484 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)c1 | 4.79177 |
40002:484 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(S(F)(F)(F)(F)F)c4)nn3)CC2)cc1 | 4.540474 |
40002:484 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn1)CC(C)(C)O2 | 5.446889 |
40002:484 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)(OC2CCC2)CC1 | 5.125523 |
40002:484 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.58222 |
40002:484 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)C2CCCCC2)c1 | 4.621354 |
40002:484 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)CC1 | 4.737266 |
40002:484 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.676549 |
40002:484 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.570131 |
40002:484 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1)c1csc2ccccc12 | 4.444902 |
40002:484 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)CCCOC1 | 4.810322 |
40002:484 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)c1 | 4.669687 |
40002:484 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)cc1 | 4.698903 |
40002:484 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)cc1 | 4.794571 |
40002:484 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.884532 |
40002:484 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.935612 |
40002:484 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)ccc1CS(C)(=O)=O | 4.983614 |
40002:484 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 4.905783 |
40002:484 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.948356 |
40002:484 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)c1C | 4.659797 |
40002:484 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)CCCC1 | 4.983671 |
40002:484 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.502053 |
40002:484 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nn1 | 4.70104 |
40002:484 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nn2)CC1 | 5.002258 |
40002:490 | 65,807 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.085997 |
40002:490 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)C(C)C)cc1 | 5.485265 |
40002:490 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)COC | 5.168456 |
40002:490 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)C1CCOCC1 | 5.73138 |
40002:490 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.263408 |
40002:490 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)c1 | 5.897685 |
40002:490 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)C1COc2ccccc2C1 | 5.521653 |
40002:490 | 65,842 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.643558 |
40002:490 | 65,843 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.456127 |
40002:490 | 65,849 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.506026 |
40002:490 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc([Si](C)(C)C(C)(C)C)nn3)C2)cc1 | 5.734786 |
40002:490 | 65,855 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.351174 |
40002:490 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.188975 |
40002:490 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)CCCC1(F)F | 5.575202 |
40002:490 | 65,863 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.912229 |
40002:490 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc([Si](C)(C)C(C)(C)C)nn3)COC2)c(C)c1 | 6.214717 |
40002:490 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)C(C)(C)C | 5.643998 |
40002:490 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.950491 |
40002:490 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.351358 |
40002:490 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.688133 |
40002:490 | 65,888 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.228624 |
40002:490 | 65,891 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.738152 |
40002:490 | 65,892 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.622947 |
40002:490 | 65,905 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.705435 |
40002:490 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)CCC1 | 5.418984 |
40002:490 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.232215 |
40002:490 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)c1 | 5.919629 |
40002:490 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc([Si](C)(C)C(C)(C)C)nn3)CC2)cc1 | 5.549851 |
40002:490 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)CC(C)(C)O2 | 5.983367 |
40002:490 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)(OC2CCC2)CC1 | 5.159506 |
40002:490 | 65,938 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.183484 |
40002:490 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)C2CCCCC2)c1 | 5.475048 |
40002:490 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)CC1 | 5.852365 |
40002:490 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.339911 |
40002:490 | 65,952 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.067283 |
40002:490 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)c1csc2ccccc12 | 5.789097 |
40002:490 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)CCCOC1 | 5.039815 |
40002:490 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)c1 | 5.483452 |
40002:490 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)cc1 | 5.550937 |
40002:490 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)cc1 | 5.558974 |
40002:490 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.579392 |
40002:490 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.30014 |
40002:490 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)ccc1CS(C)(=O)=O | 6.182446 |
40002:490 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.660802 |
40002:490 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc([Si](C)(C)C(C)(C)C)nn1 | 5.690405 |
40002:490 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)c1C | 5.368017 |
40002:490 | 66,021 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.514646 |
40002:490 | 66,029 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.701273 |
40002:490 | 66,039 | CC(C)(C)[Si](C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.030659 |
40002:490 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc([Si](C)(C)C(C)(C)C)nn2)CC1 | 5.600921 |
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