mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:259 | 65,807 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.156268 |
40002:259 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)C(C)C)cc1 | 5.270355 |
40002:259 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1)COC | 5.378959 |
40002:259 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1)C1CCOCC1 | 5.240269 |
40002:259 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.152253 |
40002:259 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)c1 | 5.096514 |
40002:259 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1)C1COc2ccccc2C1 | 5.411858 |
40002:259 | 65,842 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.653048 |
40002:259 | 65,843 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.603561 |
40002:259 | 65,849 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.682149 |
40002:259 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4nnnn4C)nn3)C2)cc1 | 6.009382 |
40002:259 | 65,855 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.680438 |
40002:259 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.037484 |
40002:259 | 65,860 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 4.95546 |
40002:259 | 65,863 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.014273 |
40002:259 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4nnnn4C)nn3)COC2)c(C)c1 | 6.167116 |
40002:259 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1)C(C)(C)C | 5.508507 |
40002:259 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.421588 |
40002:259 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.312225 |
40002:259 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.213946 |
40002:259 | 65,888 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.843082 |
40002:259 | 65,891 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.768258 |
40002:259 | 65,892 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.889429 |
40002:259 | 65,905 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.716718 |
40002:259 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)CCC1 | 6.00354 |
40002:259 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 4.659153 |
40002:259 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)c1 | 5.608264 |
40002:259 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4nnnn4C)nn3)CC2)cc1 | 5.053662 |
40002:259 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3nnnn3C)nn1)CC(C)(C)O2 | 6.366522 |
40002:259 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)(OC2CCC2)CC1 | 5.596294 |
40002:259 | 65,938 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.703506 |
40002:259 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)C2CCCCC2)c1 | 5.368383 |
40002:259 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)CC1 | 5.972392 |
40002:259 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.236664 |
40002:259 | 65,952 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.736242 |
40002:259 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1)c1csc2ccccc12 | 5.592152 |
40002:259 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)CCCOC1 | 5.318327 |
40002:259 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)c1 | 5.579809 |
40002:259 | 65,981 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.980516 |
40002:259 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)cc1 | 5.43475 |
40002:259 | 65,986 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.664376 |
40002:259 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.423822 |
40002:259 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)ccc1CS(C)(=O)=O | 5.336505 |
40002:259 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1)c1ccc2c(c1)OCCO2 | 5.629113 |
40002:259 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2nnnn2C)nn1 | 5.30131 |
40002:259 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)c1C | 5.042074 |
40002:259 | 66,021 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 4.712437 |
40002:259 | 66,029 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.358172 |
40002:259 | 66,039 | Cn1nnnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.991368 |
40002:259 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3nnnn3C)nn2)CC1 | 5.871933 |
40002:263 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.255227 |
40002:263 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)C(C)C)cc1 | 5.451523 |
40002:263 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1)COC | 5.646128 |
40002:263 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1)C1CCOCC1 | 5.452677 |
40002:263 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.15443 |
40002:263 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)c1 | 5.126516 |
40002:263 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1)C1COc2ccccc2C1 | 5.694161 |
40002:263 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.616195 |
40002:263 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.985875 |
40002:263 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.665262 |
40002:263 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4cccnn4)nn3)C2)cc1 | 6.382652 |
40002:263 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.866537 |
40002:263 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.164005 |
40002:263 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)CCCC1(F)F | 5.363802 |
40002:263 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 4.911624 |
40002:263 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4cccnn4)nn3)COC2)c(C)c1 | 6.563792 |
40002:263 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1)C(C)(C)C | 5.573736 |
40002:263 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.224107 |
40002:263 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.483496 |
40002:263 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.280399 |
40002:263 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3cccnn3)nn1)CO2 | 5.476152 |
40002:263 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.602533 |
40002:263 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.133726 |
40002:263 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 6.21482 |
40002:263 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)CCC1 | 6.297769 |
40002:263 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 4.474998 |
40002:263 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)c1 | 5.8369 |
40002:263 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4cccnn4)nn3)CC2)cc1 | 5.187317 |
40002:263 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3cccnn3)nn1)CC(C)(C)O2 | 6.648274 |
40002:263 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)(OC2CCC2)CC1 | 5.763309 |
40002:263 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.080049 |
40002:263 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)C2CCCCC2)c1 | 5.696325 |
40002:263 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)CC1 | 6.069605 |
40002:263 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.082688 |
40002:263 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 4.772342 |
40002:263 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1)c1csc2ccccc12 | 6.005007 |
40002:263 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)CCCOC1 | 5.692718 |
40002:263 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)c1 | 5.722 |
40002:263 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)cc1 | 5.660774 |
40002:263 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)cc1 | 5.608709 |
40002:263 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 6.323441 |
40002:263 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.728131 |
40002:263 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)ccc1CS(C)(=O)=O | 5.609273 |
40002:263 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1)c1ccc2c(c1)OCCO2 | 6.2454 |
40002:263 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.580506 |
40002:263 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)c1C | 5.097833 |
40002:263 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)CCCC1 | 5.16769 |
40002:263 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.438305 |
40002:263 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2cccnn2)nn1 | 5.152243 |
40002:263 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3cccnn3)nn2)CC1 | 6.152968 |
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