mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1984 | 65,807 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.249501 |
40002:1984 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)C(C)C)cc1 | 5.488684 |
40002:1984 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1)COC | 5.496293 |
40002:1984 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1)C1CCOCC1 | 5.949212 |
40002:1984 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.524211 |
40002:1984 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)c1 | 5.661792 |
40002:1984 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1)C1COc2ccccc2C1 | 5.732781 |
40002:1984 | 65,842 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.74876 |
40002:1984 | 65,843 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.61528 |
40002:1984 | 65,849 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.655811 |
40002:1984 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccccc4[Si](C)(C)C)nn3)C2)cc1 | 6.060768 |
40002:1984 | 65,855 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.483578 |
40002:1984 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.089992 |
40002:1984 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)CCCC1(F)F | 5.976328 |
40002:1984 | 65,863 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.89418 |
40002:1984 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccccc4[Si](C)(C)C)nn3)COC2)c(C)c1 | 6.502503 |
40002:1984 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1)C(C)(C)C | 5.509666 |
40002:1984 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.907811 |
40002:1984 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.603273 |
40002:1984 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.711998 |
40002:1984 | 65,888 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.332469 |
40002:1984 | 65,891 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.74383 |
40002:1984 | 65,892 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.016151 |
40002:1984 | 65,905 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.774349 |
40002:1984 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)CCC1 | 5.720088 |
40002:1984 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.018688 |
40002:1984 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)c1 | 6.114688 |
40002:1984 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccccc4[Si](C)(C)C)nn3)CC2)cc1 | 5.37951 |
40002:1984 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccccc3[Si](C)(C)C)nn1)CC(C)(C)O2 | 6.156636 |
40002:1984 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)(OC2CCC2)CC1 | 5.878623 |
40002:1984 | 65,938 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.221878 |
40002:1984 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)C2CCCCC2)c1 | 5.714334 |
40002:1984 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)CC1 | 6.075213 |
40002:1984 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.261839 |
40002:1984 | 65,952 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.319505 |
40002:1984 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1)c1csc2ccccc12 | 6.037588 |
40002:1984 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)CCCOC1 | 5.821991 |
40002:1984 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)c1 | 5.757547 |
40002:1984 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)cc1 | 5.610866 |
40002:1984 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)cc1 | 5.813101 |
40002:1984 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 6.147212 |
40002:1984 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.955457 |
40002:1984 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)ccc1CS(C)(=O)=O | 6.15228 |
40002:1984 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1)c1ccc2c(c1)OCCO2 | 6.043578 |
40002:1984 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccccc2[Si](C)(C)C)nn1 | 5.882426 |
40002:1984 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)c1C | 5.474806 |
40002:1984 | 66,021 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.695836 |
40002:1984 | 66,029 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.699215 |
40002:1984 | 66,039 | C[Si](C)(C)c1ccccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.381299 |
40002:1984 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3[Si](C)(C)C)nn2)CC1 | 5.994017 |
40002:1994 | 65,807 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C1CCc2ccccc21 | 5.144564 |
40002:1994 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)C(C)C)cc1 | 6.162156 |
40002:1994 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1)COC | 6.037123 |
40002:1994 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1)C1CCOCC1 | 6.035541 |
40002:1994 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.921643 |
40002:1994 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)c1 | 6.271164 |
40002:1994 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1)C1COc2ccccc2C1 | 6.305184 |
40002:1994 | 65,842 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C1CCc2ccccc21 | 5.230185 |
40002:1994 | 65,843 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C1CCc2ccccc21 | 6.081966 |
40002:1994 | 65,849 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C1CCc2ccccc21 | 5.530467 |
40002:1994 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CN(C)C4CCc5ccccc54)nn3)C2)cc1 | 6.494347 |
40002:1994 | 65,855 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C1CCc2ccccc21 | 5.316032 |
40002:1994 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.112553 |
40002:1994 | 65,860 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C1CCc2ccccc21 | 5.319635 |
40002:1994 | 65,863 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C1CCc2ccccc21 | 4.845164 |
40002:1994 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CN(C)C4CCc5ccccc54)nn3)COC2)c(C)c1 | 6.738798 |
40002:1994 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1)C(C)(C)C | 5.836669 |
40002:1994 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 6.42798 |
40002:1994 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.97181 |
40002:1994 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.996702 |
40002:1994 | 65,888 | CN(Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C1CCc2ccccc21 | 5.063676 |
40002:1994 | 65,891 | CN(Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C1CCc2ccccc21 | 5.75045 |
40002:1994 | 65,892 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C1CCc2ccccc21 | 5.319183 |
40002:1994 | 65,905 | CN(Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C1CCc2ccccc21 | 6.247704 |
40002:1994 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)CCC1 | 6.188391 |
40002:1994 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.815651 |
40002:1994 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)c1 | 6.51043 |
40002:1994 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CN(C)C4CCc5ccccc54)nn3)CC2)cc1 | 6.056725 |
40002:1994 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CN(C)C3CCc4ccccc43)nn1)CC(C)(C)O2 | 6.592132 |
40002:1994 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)(OC2CCC2)CC1 | 6.029004 |
40002:1994 | 65,938 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C1CCc2ccccc21 | 5.069993 |
40002:1994 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)C2CCCCC2)c1 | 6.035606 |
40002:1994 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)CC1 | 6.405396 |
40002:1994 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.528978 |
40002:1994 | 65,952 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C1CCc2ccccc21 | 5.153741 |
40002:1994 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1)c1csc2ccccc12 | 6.306046 |
40002:1994 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)CCCOC1 | 5.96942 |
40002:1994 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)c1 | 6.14499 |
40002:1994 | 65,981 | CN(Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)C1CCc2ccccc21 | 5.342391 |
40002:1994 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)cc1 | 6.378046 |
40002:1994 | 65,986 | CN(Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)C1CCc2ccccc21 | 6.042867 |
40002:1994 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 5.906772 |
40002:1994 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)ccc1CS(C)(=O)=O | 6.366141 |
40002:1994 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1)c1ccc2c(c1)OCCO2 | 6.310887 |
40002:1994 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CN(C)C2CCc3ccccc32)nn1 | 6.311058 |
40002:1994 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)c1C | 6.297886 |
40002:1994 | 66,021 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C1CCc2ccccc21 | 5.518673 |
40002:1994 | 66,029 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C1CCc2ccccc21 | 5.412768 |
40002:1994 | 66,039 | CN(Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C1CCc2ccccc21 | 5.428252 |
40002:1994 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CN(C)C3CCc4ccccc43)nn2)CC1 | 6.478662 |
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