mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1687 | 65,807 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.612692 |
40002:1687 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)C(C)C)cc1 | 5.936263 |
40002:1687 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1)COC | 5.510778 |
40002:1687 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1)C1CCOCC1 | 5.785151 |
40002:1687 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.538845 |
40002:1687 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)c1 | 5.838175 |
40002:1687 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1)C1COc2ccccc2C1 | 5.62409 |
40002:1687 | 65,842 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)N1[Si](C)(C)CC[Si]1(C)C | 6.000162 |
40002:1687 | 65,843 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.858103 |
40002:1687 | 65,849 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.778118 |
40002:1687 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N4[Si](C)(C)CC[Si]4(C)C)nn3)C2)cc1 | 5.83398 |
40002:1687 | 65,855 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.953713 |
40002:1687 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.538805 |
40002:1687 | 65,860 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.897542 |
40002:1687 | 65,863 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.695101 |
40002:1687 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4[Si](C)(C)CC[Si]4(C)C)nn3)COC2)c(C)c1 | 6.162536 |
40002:1687 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1)C(C)(C)C | 5.90208 |
40002:1687 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 6.020319 |
40002:1687 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.555352 |
40002:1687 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.752351 |
40002:1687 | 65,888 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.521281 |
40002:1687 | 65,891 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 6.058227 |
40002:1687 | 65,892 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.258699 |
40002:1687 | 65,905 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 6.090147 |
40002:1687 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)CCC1 | 5.577812 |
40002:1687 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.474497 |
40002:1687 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)c1 | 5.945078 |
40002:1687 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4[Si](C)(C)CC[Si]4(C)C)nn3)CC2)cc1 | 5.691006 |
40002:1687 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn1)CC(C)(C)O2 | 5.99147 |
40002:1687 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)(OC2CCC2)CC1 | 5.493337 |
40002:1687 | 65,938 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.482384 |
40002:1687 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)C2CCCCC2)c1 | 5.676992 |
40002:1687 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)CC1 | 5.896287 |
40002:1687 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.566803 |
40002:1687 | 65,952 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.536983 |
40002:1687 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1)c1csc2ccccc12 | 5.983846 |
40002:1687 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)CCCOC1 | 5.549047 |
40002:1687 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)c1 | 5.619278 |
40002:1687 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)cc1 | 5.677157 |
40002:1687 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)cc1 | 5.70579 |
40002:1687 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.587056 |
40002:1687 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.455301 |
40002:1687 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)ccc1CS(C)(=O)=O | 6.271025 |
40002:1687 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.785459 |
40002:1687 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2[Si](C)(C)CC[Si]2(C)C)nn1 | 5.779154 |
40002:1687 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)c1C | 5.654888 |
40002:1687 | 66,021 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.821715 |
40002:1687 | 66,029 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)N1[Si](C)(C)CC[Si]1(C)C | 6.192865 |
40002:1687 | 66,039 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)N1[Si](C)(C)CC[Si]1(C)C | 5.510313 |
40002:1687 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3[Si](C)(C)CC[Si]3(C)C)nn2)CC1 | 5.744744 |
40002:1690 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.078931 |
40002:1690 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)C(C)C)cc1 | 5.160078 |
40002:1690 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1)COC | 5.294843 |
40002:1690 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1)C1CCOCC1 | 5.288622 |
40002:1690 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.196009 |
40002:1690 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)c1 | 4.891312 |
40002:1690 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.193537 |
40002:1690 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.192755 |
40002:1690 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.271992 |
40002:1690 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 4.89941 |
40002:1690 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncccc4C(F)(F)F)nn3)C2)cc1 | 5.856702 |
40002:1690 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.270144 |
40002:1690 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.054739 |
40002:1690 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)CCCC1(F)F | 5.520607 |
40002:1690 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 4.68183 |
40002:1690 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncccc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.476333 |
40002:1690 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1)C(C)(C)C | 5.180646 |
40002:1690 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.594967 |
40002:1690 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.085659 |
40002:1690 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.180328 |
40002:1690 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncccc3C(F)(F)F)nn1)CO2 | 5.199993 |
40002:1690 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.176122 |
40002:1690 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.343648 |
40002:1690 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.402167 |
40002:1690 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)CCC1 | 5.819341 |
40002:1690 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 4.751425 |
40002:1690 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)c1 | 5.491617 |
40002:1690 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncccc4C(F)(F)F)nn3)CC2)cc1 | 4.854378 |
40002:1690 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncccc3C(F)(F)F)nn1)CC(C)(C)O2 | 6.191522 |
40002:1690 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.869189 |
40002:1690 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.190505 |
40002:1690 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.352288 |
40002:1690 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)CC1 | 5.565794 |
40002:1690 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.063486 |
40002:1690 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.124199 |
40002:1690 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1)c1csc2ccccc12 | 5.297536 |
40002:1690 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)CCCOC1 | 5.600974 |
40002:1690 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)c1 | 5.174959 |
40002:1690 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)cc1 | 5.185952 |
40002:1690 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)cc1 | 5.22173 |
40002:1690 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.869925 |
40002:1690 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.577112 |
40002:1690 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.39936 |
40002:1690 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.704528 |
40002:1690 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.503417 |
40002:1690 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)c1C | 5.112485 |
40002:1690 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)CCCC1 | 5.280189 |
40002:1690 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.075203 |
40002:1690 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncccc2C(F)(F)F)nn1 | 5.18015 |
40002:1690 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3C(F)(F)F)nn2)CC1 | 5.730789 |
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