idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,900 | N#CC1=CC(=C2CCNCC2)C=CC1=O | 3.757892 |
1,901 | N#CC1=CC(=C2CCNCC2)C(=O)C=C1 | 3.374212 |
1,902 | ClC1=CC(=C2CCNCC2)C(=O)C=C1 | 3.368769 |
1,903 | CC1=CC(=C2CCNCC2)C(=O)C=C1 | 3.431356 |
1,904 | FC1=CC=CC(=C2CCNCC2)C1=O | 3.336116 |
1,905 | FC1=CC(=C2CCNCC2)C(=O)C=C1 | 3.352443 |
1,906 | Cl[C@H]1CN=C([C@@H](C1)c1cccnc1)O | 5.523911 |
1,907 | FC([C@H]1C=NC(=S)C(=C1)N)(F)F | 3.22727 |
1,908 | FC(C1=C[C@H](N(=O)=O)C(=S)N=C1)(F)F | 2.889849 |
1,909 | OC(=O)[C@H]1CC(=NC[C@@H]1c1ccccc1)O | 6.397397 |
1,910 | OC(=O)[C@@H]1C[C@@H](c2ccccc2)C(=NC1)O | 6.111677 |
1,911 | OC(=O)C1=CC(=O)N=C[C@H]1c1ccc(cc1)F | 4.223207 |
1,912 | Fc1cccc(c1)[C@@H]1C=NC(=O)C=C1C(=O)O | 4.30212 |
1,913 | OC(=O)[C@H]1CC(=NC[C@@H]1c1ccccc1F)O | 6.125283 |
1,914 | OC(=O)C1=C[C@H](c2ccc(cc2)F)C(=O)N=C1 | 3.766056 |
1,915 | Fc1cccc(c1)[C@H]1C=C(C=NC1=O)C(=O)O | 3.855853 |
1,916 | O=C1N=CC(=C[C@@H]1c1ccccc1F)C(=O)O | 4.114361 |
1,917 | O=C1N=CC=C[C@@H]1c1ccc(cc1)F | 3.989189 |
1,918 | O=C1N=CC=C[C@@H]1c1ccccc1F | 4.296678 |
1,919 | CCOC(=O)C1=NC(=O)[C@H](C=C1)Cl | 3.787825 |
1,920 | CCOC(=O)C1=C[C@@H](C(=O)N=C1)Cl | 3.945651 |
1,921 | CCOC(=O)[C@H]1C=C(Cl)C=NC1=O | 4.424571 |
1,922 | COC(=O)C1=NC(=O)[C@H](C=C1)Cl | 3.785104 |
1,923 | COC(=O)C1=NC(=O)C=C[C@H]1Br | 3.945651 |
1,924 | COC(=O)C1=CN=C[C@@H](C1=O)N(=O)=O | 4.209601 |
1,925 | BrC1=CC(=C)C(=S)N=C1 | 2.495284 |
1,926 | N#C/C(=C\c1cccnc1)/C(=O)C(C)(C)C | 4.217765 |
1,927 | Cc1ccc2c(c1)CCN2C(=N)S | 5.118462 |
1,928 | Fc1ccccc1/N=c/1\scc([nH]1)C(=O)O | 3.912997 |
1,929 | COC1=C[C](C=CC1=O)[C]1NN=C(N1C)S | 3.46673 |
1,930 | CSC(=N)N/N=C/c1ccc2c(c1)OCO2 | 4.244976 |
1,931 | Fc1ccc(c(c1)O)c1csc(=N)[nH]1 | 4.155178 |
1,932 | N#C/C(=C\[N]C1=C[C](ON1)C)/C(=O)C(C)(C)C | 4.198717 |
1,933 | Cn1cccc(c1=O)c1nc2c(n1C)cccc2 | 3.940209 |
1,934 | N#CCC(=O)c1noc(c1)C(C)(C)C | 5.303499 |
1,935 | CN1[N]N=C([N]1)c1cccc(c1)S(=O)(=O)N | 5.442277 |
1,936 | SC(=N)/N=c\1/[nH]n(c2c1c(C)cc(n2)C)C | 4.11164 |
1,937 | COc1cc(F)cnc1CO | 5.493979 |
1,938 | COc1cnc(c(c1)F)CO | 5.444998 |
1,939 | CCCc1ccc(s1)C(=O)NC(C)(C)C | 5.156557 |
1,940 | C[C@@H](/C(=N\N)/O)/N=C(/OCc1ccccc1)\O | 5.638199 |
1,941 | OCCc1cccc2c1oc(n2)O | 5.78514 |
1,942 | O=C(COc1ccccc1)CNC(C)(C)C | 5.017779 |
1,943 | OC(=O)c1c(C)c2OCOc2cc1N(=O)=O | 3.820478 |
1,944 | O=C(N1C[C@H]2C[C@@H]1C(=NC2)O)OC(C)(C)C | 6.854548 |
1,945 | CCOC(=O)c1ncccc1C1OCCO1 | 5.61643 |
1,946 | COC(=O)c1nc(Cl)[nH]/c(=N\C)/c1Cl | 4.27763 |
1,947 | O=Cc1cc2c(n1C)cc(cc2)Br | 4.130688 |
1,948 | O=Cc1cnc(c(c1)C)O | 5.069481 |
1,949 | COC(=O)c1ccc2c(c1)nc(n2C)CC | 5.276288 |
1,950 | CC/C(=N\c1cc(ccc1NC)C(=O)OC)/O | 4.525253 |
1,951 | FC(c1cnc(c(c1)C)Cl)F | 5.978341 |
1,952 | Clc1ncc(c(c1)C(=N)O)N(=O)=O | 4.342937 |
1,953 | COC(=O)c1ccc2c(c1)nc(c(=O)n2C)C | 4.443619 |
1,954 | OC(=O)[C@H](/N=C(/O)\C)Cc1cccc(c1)O | 5.845006 |
1,955 | CCOC(=O)c1ccc(c(c1)N(=O)=O)N(=O)=O | 4.78104 |
1,956 | OCc1c(Cl)nccc1C(F)(F)F | 5.54568 |
1,957 | CCO[C]([C]1C=C(C#N)C(=NC1=O)O)O | 3.975583 |
1,958 | COc1cc(cc(n1)Cl)C(F)F | 5.423229 |
1,959 | FC(c1c(Cl)ncnc1Cl)F | 6.008274 |
1,960 | CON(C(=O)c1c(Cl)ccnc1Cl)C | 5.621872 |
1,961 | C[C@H](c1nnn(c1)Cc1ccccc1)O | 6.408281 |
1,962 | OC[C@H](C/N=C(\Nc1nc(C)cc(n1)C)/O)O | 5.164721 |
1,963 | Cc1cc(cc(c1N)Cl)c1ccco1 | 4.498042 |
1,964 | CCOC(=O)c1nccc(c1Cl)C#N | 5.058596 |
1,965 | Clc1ccc(cc1)Cn1nnc(c1)C(=O)C | 5.600103 |
1,966 | Fc1ccc(cc1)Cn1nnc(c1)C(=O)C | 5.600103 |
1,967 | COc1ccc(cc1)Cn1nnc(c1)[C@@H](O)C | 5.804188 |
1,968 | Fc1ccc(cc1)Cn1nnc(c1)[C@@H](O)C | 6.231407 |
1,969 | Clc1ccc(cc1)Cn1nnc(c1)[C@@H](O)C | 6.09535 |
1,970 | O=Cc1c(C)cc(cc1C)OC(=O)C | 4.968799 |
1,971 | Nc1cccc(c1)C(=C)c1ccccc1 | 4.658589 |
1,972 | COc1ccc(c(c1N(=O)=O)CO)OC | 3.812315 |
1,973 | NOc1ncccc1C(F)(F)F | 5.387854 |
1,974 | Sc1nc2c(o1)cc(cc2)C(F)(F)F | 5.333431 |
1,975 | O=Cc1c(Cl)cc(cc1Cl)OC(=O)C | 4.718454 |
1,976 | COc1ccc2c(c1F)[nH][nH]c2=N | 4.75655 |
1,977 | COC(=O)c1c(CO)nn2c1CCC2 | 6.027322 |
1,978 | COC(=O)c1c(CO)nn2c1CCCC2 | 5.972899 |
1,979 | CCc1nc(sc1C(=O)O)n1cccc1 | 4.465388 |
1,980 | ClCC/C(=N\c1cc(Cl)ccc1O)/O | 5.123904 |
1,981 | OC(=O)c1ccc(=O)n2c1CCCCC2 | 4.669474 |
1,982 | COC(=O)c1n(nnc1C(=O)OC)CC(=O)C | 5.540238 |
1,983 | O=Cc1c(nn2c1c(=O)[nH]cc2)c1ccccc1 | 4.138852 |
1,984 | Nc1cccc(c1)/C(=N\NC1=NCCC1)/O | 4.160621 |
1,985 | CCN1CCn2c(C1=O)nnc2O | 5.725275 |
1,986 | FC(c1cnc(cc1Cl)Cl)F | 5.991947 |
1,987 | FC(c1ccnc(c1Cl)Cl)F | 5.518469 |
1,988 | OCCN1C(=O)c2c(C1=O)cccc2 | 4.740223 |
1,989 | N#CC[C@@H]1CCC(=O)N1Cc1ccccc1 | 6.345695 |
1,990 | CN(CCNc1ccc(c(c1)N)N(=O)=O)C | 4.019122 |
1,991 | O/C(=N/NC(CN(=O)=O)(C)C)/OC(C)(C)C | 3.891228 |
1,992 | CC(=O)c1nn(c(c1)C(F)(F)F)C | 5.4967 |
1,993 | C[C@@H](c1nn(c(c1)C(F)(F)F)C)O | 6.370185 |
1,994 | OCCCc1cc(n(n1)C)C(F)(F)F | 5.918476 |
1,995 | OCCc1cc(n(n1)C)C(F)(F)F | 6.204196 |
1,996 | Fc1ccc(cc1)c1nc(c(o1)C(=O)C)C | 4.364706 |
1,997 | C=CCOC(=O)[C@H](c1ccccc1)CC(=O)O | 6.11984 |
1,998 | N#CNC(=N)c1cccc(c1)Cl | 5.513027 |
1,999 | N#CNC(=N)c1cccc(c1)F | 5.564728 |
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