mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2093 | 65,807 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.154814 |
40002:2093 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)C(C)C)cc1 | 5.768879 |
40002:2093 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1)COC | 5.692294 |
40002:2093 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1)C1CCOCC1 | 5.179709 |
40002:2093 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.583571 |
40002:2093 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)c1 | 5.295982 |
40002:2093 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1)C1COc2ccccc2C1 | 5.52407 |
40002:2093 | 65,842 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.519684 |
40002:2093 | 65,843 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.672968 |
40002:2093 | 65,849 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.590028 |
40002:2093 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCCN4C)nn3)C2)cc1 | 6.017566 |
40002:2093 | 65,855 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.62322 |
40002:2093 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.112227 |
40002:2093 | 65,860 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.4207 |
40002:2093 | 65,863 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.057015 |
40002:2093 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCCN4C)nn3)COC2)c(C)c1 | 6.260821 |
40002:2093 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1)C(C)(C)C | 5.821185 |
40002:2093 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.66898 |
40002:2093 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.622127 |
40002:2093 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 4.985133 |
40002:2093 | 65,888 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.959609 |
40002:2093 | 65,891 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.515239 |
40002:2093 | 65,892 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.63351 |
40002:2093 | 65,905 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.879098 |
40002:2093 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)CCC1 | 5.877815 |
40002:2093 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 4.832094 |
40002:2093 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)c1 | 5.868216 |
40002:2093 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCCN4C)nn3)CC2)cc1 | 4.929527 |
40002:2093 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCCN3C)nn1)CC(C)(C)O2 | 6.399832 |
40002:2093 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)(OC2CCC2)CC1 | 5.511484 |
40002:2093 | 65,938 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.61298 |
40002:2093 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)C2CCCCC2)c1 | 5.334199 |
40002:2093 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)CC1 | 5.811429 |
40002:2093 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.317122 |
40002:2093 | 65,952 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.293961 |
40002:2093 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1)c1csc2ccccc12 | 5.894905 |
40002:2093 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)CCCOC1 | 5.477741 |
40002:2093 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)c1 | 5.758335 |
40002:2093 | 65,981 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.85519 |
40002:2093 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)cc1 | 5.864077 |
40002:2093 | 65,986 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.22206 |
40002:2093 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.371448 |
40002:2093 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)ccc1CS(C)(=O)=O | 5.755776 |
40002:2093 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1)c1ccc2c(c1)OCCO2 | 5.786771 |
40002:2093 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCCN2C)nn1 | 5.478838 |
40002:2093 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)c1C | 5.622059 |
40002:2093 | 66,021 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.098474 |
40002:2093 | 66,029 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.237136 |
40002:2093 | 66,039 | CN1CCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.883466 |
40002:2093 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCCN3C)nn2)CC1 | 6.103054 |
40002:2099 | 65,807 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C1CCC1 | 5.763744 |
40002:2099 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)C(C)C)cc1 | 5.969461 |
40002:2099 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1)COC | 5.67977 |
40002:2099 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1)C1CCOCC1 | 5.368183 |
40002:2099 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.568454 |
40002:2099 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)c1 | 5.632352 |
40002:2099 | 65,841 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1)C1CCC1 | 6.018644 |
40002:2099 | 65,842 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C1CCC1 | 5.7886 |
40002:2099 | 65,843 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C1CCC1 | 6.067215 |
40002:2099 | 65,849 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C1CCC1 | 6.038869 |
40002:2099 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)C4CCC4)nn3)C2)cc1 | 6.160266 |
40002:2099 | 65,855 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C1CCC1 | 6.010917 |
40002:2099 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.05907 |
40002:2099 | 65,860 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C1CCC1 | 5.370341 |
40002:2099 | 65,863 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C1CCC1 | 5.565013 |
40002:2099 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)C4CCC4)nn3)COC2)c(C)c1 | 6.362766 |
40002:2099 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1)C(C)(C)C | 5.811173 |
40002:2099 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.827344 |
40002:2099 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.678496 |
40002:2099 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.16995 |
40002:2099 | 65,888 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C1CCC1 | 5.140728 |
40002:2099 | 65,891 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C1CCC1 | 5.830398 |
40002:2099 | 65,892 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C1CCC1 | 4.800841 |
40002:2099 | 65,905 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C1CCC1 | 6.310089 |
40002:2099 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)CCC1 | 5.913907 |
40002:2099 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 4.92484 |
40002:2099 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)c1 | 5.999877 |
40002:2099 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)C4CCC4)nn3)CC2)cc1 | 5.257446 |
40002:2099 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)C3CCC3)nn1)CC(C)(C)O2 | 6.502557 |
40002:2099 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)(OC2CCC2)CC1 | 5.453299 |
40002:2099 | 65,938 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C1CCC1 | 4.886701 |
40002:2099 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)C2CCCCC2)c1 | 5.580931 |
40002:2099 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)CC1 | 6.012366 |
40002:2099 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.215365 |
40002:2099 | 65,952 | CC(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C1CCC1 | 4.536788 |
40002:2099 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1)c1csc2ccccc12 | 6.122398 |
40002:2099 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)CCCOC1 | 5.516381 |
40002:2099 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)c1 | 5.94533 |
40002:2099 | 65,981 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)C1CCC1 | 6.142267 |
40002:2099 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)cc1 | 6.073651 |
40002:2099 | 65,986 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)C1CCC1 | 6.329566 |
40002:2099 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.421933 |
40002:2099 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)ccc1CS(C)(=O)=O | 6.140678 |
40002:2099 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1)c1ccc2c(c1)OCCO2 | 5.991011 |
40002:2099 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)C2CCC2)nn1 | 5.648813 |
40002:2099 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)c1C | 5.727068 |
40002:2099 | 66,021 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C1CCC1 | 5.349312 |
40002:2099 | 66,029 | CC(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C1CCC1 | 5.721182 |
40002:2099 | 66,039 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C1CCC1 | 5.122827 |
40002:2099 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCC3)nn2)CC1 | 6.05472 |
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