mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:427 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.226903 |
40002:427 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)C(C)C)cc1 | 5.464207 |
40002:427 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1)COC | 5.629374 |
40002:427 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1)C1CCOCC1 | 5.285195 |
40002:427 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.221663 |
40002:427 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)c1 | 5.34518 |
40002:427 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1)C1COc2ccccc2C1 | 5.503012 |
40002:427 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.474801 |
40002:427 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.993712 |
40002:427 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.72838 |
40002:427 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5nccnc45)nn3)C2)cc1 | 6.219718 |
40002:427 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.939371 |
40002:427 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.209263 |
40002:427 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)CCCC1(F)F | 5.063266 |
40002:427 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.091649 |
40002:427 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5nccnc45)nn3)COC2)c(C)c1 | 6.207307 |
40002:427 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1)C(C)(C)C | 5.67854 |
40002:427 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.356157 |
40002:427 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.4275 |
40002:427 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.25426 |
40002:427 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncnc4nccnc34)nn1)CO2 | 5.289604 |
40002:427 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.398943 |
40002:427 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.270443 |
40002:427 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 6.013613 |
40002:427 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)CCC1 | 6.241025 |
40002:427 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 4.732121 |
40002:427 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)c1 | 5.69243 |
40002:427 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5nccnc45)nn3)CC2)cc1 | 5.382041 |
40002:427 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4nccnc34)nn1)CC(C)(C)O2 | 6.412538 |
40002:427 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)(OC2CCC2)CC1 | 5.641511 |
40002:427 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 4.676192 |
40002:427 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)C2CCCCC2)c1 | 5.687918 |
40002:427 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)CC1 | 5.903766 |
40002:427 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.255247 |
40002:427 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 4.765747 |
40002:427 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1)c1csc2ccccc12 | 5.936194 |
40002:427 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)CCCOC1 | 5.634736 |
40002:427 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)c1 | 5.753973 |
40002:427 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)cc1 | 5.697249 |
40002:427 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)cc1 | 5.580552 |
40002:427 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 6.145056 |
40002:427 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.462776 |
40002:427 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)ccc1CS(C)(=O)=O | 5.478109 |
40002:427 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1)c1ccc2c(c1)OCCO2 | 6.07823 |
40002:427 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.378869 |
40002:427 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)c1C | 5.1047 |
40002:427 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)CCCC1 | 4.912334 |
40002:427 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.566124 |
40002:427 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncnc3nccnc23)nn1 | 5.005067 |
40002:427 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nccnc34)nn2)CC1 | 5.991317 |
40002:428 | 65,807 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)c2nc1C | 5.312892 |
40002:428 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)C(C)C)cc1 | 5.462901 |
40002:428 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1)COC | 5.399859 |
40002:428 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1)C1CCOCC1 | 5.447516 |
40002:428 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.163497 |
40002:428 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)c1 | 5.612858 |
40002:428 | 65,841 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)c2nc1C | 5.584573 |
40002:428 | 65,842 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)c2nc1C | 5.684327 |
40002:428 | 65,843 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)c2nc1C | 5.529122 |
40002:428 | 65,849 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)c2nc1C | 5.752048 |
40002:428 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5nc(C)c(C)nc45)nn3)C2)cc1 | 6.088653 |
40002:428 | 65,855 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)c2nc1C | 5.725627 |
40002:428 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.24467 |
40002:428 | 65,860 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)c2nc1C | 4.82528 |
40002:428 | 65,863 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)c2nc1C | 5.065805 |
40002:428 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5nc(C)c(C)nc45)nn3)COC2)c(C)c1 | 6.009101 |
40002:428 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1)C(C)(C)C | 5.624775 |
40002:428 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.536181 |
40002:428 | 65,872 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)c2nc1C | 5.336726 |
40002:428 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.479949 |
40002:428 | 65,888 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)c2nc1C | 5.071983 |
40002:428 | 65,891 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)c2nc1C | 5.62295 |
40002:428 | 65,892 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)c2nc1C | 4.849083 |
40002:428 | 65,905 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)c2nc1C | 5.576708 |
40002:428 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)CCC1 | 6.020668 |
40002:428 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.060445 |
40002:428 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)c1 | 5.752695 |
40002:428 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5nc(C)c(C)nc45)nn3)CC2)cc1 | 5.469534 |
40002:428 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4nc(C)c(C)nc34)nn1)CC(C)(C)O2 | 6.241916 |
40002:428 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)(OC2CCC2)CC1 | 5.636499 |
40002:428 | 65,938 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)c2nc1C | 4.614774 |
40002:428 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)C2CCCCC2)c1 | 5.674474 |
40002:428 | 65,942 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)c2nc1C | 5.788377 |
40002:428 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.463982 |
40002:428 | 65,952 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)c2nc1C | 4.748629 |
40002:428 | 65,953 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)c2nc1C | 5.764831 |
40002:428 | 65,960 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)c2nc1C | 4.958757 |
40002:428 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)c1 | 5.748218 |
40002:428 | 65,981 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)c2nc1C | 6.041183 |
40002:428 | 65,984 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)c2nc1C | 5.31336 |
40002:428 | 65,986 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)c2nc1C | 5.539929 |
40002:428 | 66,002 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)c2nc1C | 4.947219 |
40002:428 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)ccc1CS(C)(=O)=O | 5.433046 |
40002:428 | 66,005 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)c2nc1C | 5.698237 |
40002:428 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3nc(C)c(C)nc23)nn1 | 5.521231 |
40002:428 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)c1C | 5.307129 |
40002:428 | 66,021 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)c2nc1C | 4.884235 |
40002:428 | 66,029 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)c2nc1C | 5.473618 |
40002:428 | 66,039 | Cc1nc2ncnc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)c2nc1C | 4.768827 |
40002:428 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4nc(C)c(C)nc34)nn2)CC1 | 5.818284 |
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