idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,000 | OC(=O)[C@]12CCC[C@H]2CCCN1 | 6.530732 |
1,001 | C[C@]1(O)[C@@H]2C=C[C@H]1[C@H]1[C@H]2COC1 | 6.628693 |
1,002 | CCO[C@@H]1CCC(O1)(C(C)C)C(C)C | 8.764787 |
1,003 | OC[C@H](/C(=C\C=C\c1ccccc1)/O)O | 4.059939 |
1,004 | CCOc1ccc(cc1OC(=O)C)/C=C/C | 4.903492 |
1,005 | OCC#CC[C@@H](OCc1ccc(cc1)OC)C | 5.883101 |
1,006 | C[C@@H]1C[C@H](O[C@@H]1CC(=O)OCC)C=O | 5.8314 |
1,007 | C=C[C@H](C[C@@H]([C@H]1O[C@@H]1c1ccccc1)O)C | 6.212359 |
1,008 | N[C@@H]1CO[C@@H](CC1=O)CO | 5.771535 |
1,009 | c1ccc(cc1)COC[C@H]1OC[C@@H]2[C@H](C1)O2 | 6.52529 |
1,010 | C1=CC[C@@H](OC1)COCc1ccccc1 | 6.514406 |
1,011 | C=CCO[C@H]([C@@H](CO)O)CC=C | 6.775635 |
1,012 | C=COC(=O)[C@H]1C(=O)C[C@@H]2N1C(=O)[C@@H]2[C@H](O)C | 5.608266 |
1,013 | O[C@@H]1C[N@@]2CC[C@@H]2[C@@H]([C@@H]1O)O | 6.47631 |
1,014 | C=CC[C@]1(C)CN1[S@](=O)C(C)(C)C | 6.435493 |
1,015 | OC[C@H]([C@H]([C@@H]1[C@H](O)[C@@H](CN1C(=O)C)O)O)O | 7.227344 |
1,016 | CC[C@]1(C)CN1[S@](=O)C(C)(C)C | 6.857269 |
1,017 | CC([S@](=O)N1C[C@@]1(C)c1ccccc1)(C)C | 5.714391 |
1,018 | C/C=C\1/C(=O)N(C)Cc2c1ccc(c2)F | 4.952472 |
1,019 | C/C=C\1/C(=O)N(C)Cc2c1ccc(c2)Cl | 4.859953 |
1,020 | OCC[C@@H](OCc1ccc(cc1)OC)C=C | 5.858611 |
1,021 | CC(CCOC1=CC(=O)N=C2[C@H]1C=CC=C2)C | 4.144294 |
1,022 | CSC1=NC(=O)[C@H](C(=N1)O)CC(C)C | 4.691243 |
1,023 | CCCCC/C=C/C(=O)c1nccn1C | 4.691243 |
1,024 | CC(/C=C/C(=O)c1nccn1C)C | 4.691243 |
1,025 | O[C@@H](C(C)(C)C)CC(=O)c1nccn1C | 5.017779 |
1,026 | O=C(c1nccn1C)/C=C/C(C)(C)C | 4.70757 |
1,027 | CCOC(=O)N1CC[C@@H]2C(=CC(=O)N=N2)CC1 | 3.594624 |
1,028 | CCOC(=O)C[C@H]1[CH]N=C[N]C1=O | 4.394639 |
1,029 | COC1=CC=C(C2=Nc3c(C(=O)[C@@H]12)cccc3)C | 3.341558 |
1,030 | C=C1C=CC(=O)c2c1[nH]c1ccccc1c2=O | 3.197338 |
1,031 | C1CC[C@H]2[C@H](C1)c1ccccc1C=CO2 | 4.94703 |
1,032 | C#Cc1ccccc1[C@H]1CCCC[C@H]1O | 5.442277 |
1,033 | OC[C@]12O[C@@H]2CCCC1=O | 5.681737 |
1,034 | CCC(=O)C([C@H]1CC2(CC2)OC(O1)(C)C)(C)C | 6.122562 |
1,035 | CCC/C=C/C[C@H](C(=O)OC)CC | 6.840942 |
1,036 | OC[C@H](CCCC1(O)CC1)C | 8.729412 |
1,037 | CCCC/C=C(/C[C@@](c1ccccc1)(O)C)\C | 6.280388 |
1,038 | COc1ccc(cc1)/C(=C(\CC(C)C)/F)/C | 5.502142 |
1,039 | F/C=C(/c1ccc(cc1)Cl)\C | 5.251797 |
1,040 | C=CC(=O)[C@H]1OC(O[C@@H]1C)(C)C | 4.713012 |
1,041 | C[C]1[CH]CCC(=O)[C@@]23[C@H]1CC[C@]3(O2)C | 4.854511 |
1,042 | C=CCCC(=O)[C@]12O[C@]2(C)CC[C@H]1C(=C)C | 5.768814 |
1,043 | C=CCCC(=O)C1=C(C)CC[C@H]1C(=C)C | 5.208259 |
1,044 | CCO/C=C/c1cncc(n1)Cl | 4.318447 |
1,045 | COC(=O)[C@@H]([C@@H](C(=O)OC)C)[C@H](O)C | 7.268161 |
1,046 | OC[C@@]1(C)[C@@H](Nc2c1cccc2)c1ccccc1 | 4.957914 |
1,047 | CCOC(=O)[C@]([C]1CCC[N]1)(C/C=C/C)O | 6.008274 |
1,048 | COC(=O)[C@]12CC=C([C@H](C1)C(=C)N=C2O)C | 5.077644 |
1,049 | COC(=O)[C@]12CC=C([C@H](C1)C(=C)OC2=O)C | 6.174263 |
1,050 | OC/C=C(/C(=C=CC)C(C)(C)C)\C | 6.400118 |
1,051 | OC/C=C(/C(=C=CC=C(C)C)C(C)(C)C)\C | 5.167442 |
1,052 | O=N(=O)C[C@H](C(C(=O)C)C(=O)C)c1ccco1 | 4.449061 |
1,053 | C1=CC2=C([CH]1)[C@@H](C[CH]2)c1ccc2c(c1)OCO2 | 3.891228 |
1,054 | COc1ccc(cc1)OC/C=C/C=O | 4.005516 |
1,055 | CCC[C@@H]1NN(COCCO)C(=O)N=C1O | 5.404181 |
1,056 | CCC/C=C/CS/C(=N\c1ccccc1)/O | 5.594661 |
1,057 | CCC/C=C/CS/C(=N\CCCC)/O | 6.296715 |
1,058 | OC[C@@H]([C@@H](c1ccc(cc1Cl)Cl)O)C | 6.051812 |
1,059 | OC[C@@H]([C@@H](c1ccc(cc1)Cl)O)C | 6.122562 |
1,060 | OC[C@@H]1O[C@H]([C@@H]2[C@@H]1OC1(O2)CCCC1)C | 8.547096 |
1,061 | CCC[C@H](S/C(=N\c1ccccc1)/O)C=C | 5.646362 |
1,062 | CCCC/N=C(/S[C@H](CCC)C=C)\O | 6.329368 |
1,063 | OC[C@@H]([C@@H](c1ccccc1Cl)O)C | 6.206917 |
1,064 | OC[C@@H]([C@@H](c1cccnc1)O)C | 6.239571 |
1,065 | OC[C@@H]([C@@H](c1ccccc1N(=O)=O)O)C | 4.544301 |
1,066 | O=C1N(C)C=C[C@H]2[C@H]1C[CH][CH]C2(C)C | 4.628657 |
1,067 | C=CC[C@@H]1C(=O)N(C)C=C[C@@H]1C(C=C)(C)C | 5.610988 |
1,068 | C=CC[C@@H]1C(=S)N(C)C=C[C@@H]1C(C=C)(C)C | 4.23137 |
1,069 | OC[C@@H]([C@@H](c1ccc(cc1)C#N)O)C | 5.64092 |
1,070 | N#C[C@@H]1C=CC(=O)c2c1[nH]c1ccccc1c2=O | 4.100756 |
1,071 | COC1=CC=C(C2=Nc3c(C(=O)[C@@H]12)cccc3)N | 2.832705 |
1,072 | COC(=O)[C@]12O[C@@H]2CCC[C@H]1O | 6.791962 |
1,073 | COC(=O)[C@]12O[C@@H]2CCCC1=O | 5.771535 |
1,074 | CC1(C)O[C@H](CC2(O1)CC2)C(C1(O)CC1)(C)C | 8.043685 |
1,075 | CN1C(=O)[C@]2(C)CC[C@](C1=O)(C2(C)C)N | 6.160658 |
1,076 | CC1(C)[C@]2(C)COC[C@@]1(N)CC2 | 7.943003 |
1,077 | CCC1=C[C@H]2[C@@H](C1)[C@](C2)(CN)OC(=O)C | 6.288551 |
1,078 | CCCC1=C[C@H]2[C@@H](C1)[C@](C2)(CN)OC(=O)C | 6.28583 |
1,079 | NC[C@]1(C[C@@H]2[C@H]1CC=C2C1CC1)OC(=O)C | 6.201475 |
1,080 | CCCC1=CC[C@@H]2[C@H]1C[C@@]2(CN)OC(=O)C | 6.274945 |
1,081 | CCC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O | 6.925297 |
1,082 | CCC1=CC[C@@H]2[C@H]1C[C@@]2(CN)OC(=O)C | 6.274945 |
1,083 | NC[C@]1(CC(=O)O)C[C@@H]2[C@H]1CC=C2C | 6.968836 |
1,084 | NC[C@@]1(CC(=O)O)C[C@H]2[C@@H]1C1(C=C2)CC1 | 6.590597 |
1,085 | NC[C@@]1(OC(=O)C)[C@H](C)[C@@H]2[C@H]1CC=C2 | 6.326647 |
1,086 | NC[C@@]1(CC(=O)O)C[C@@H]2[C@@H]1SCC2 | 6.315762 |
1,087 | NC[C@@]1(CC(=O)O)C[C@@H]2[C@@H]1OCC2 | 7.064076 |
1,088 | NC[C@]1(CC(=O)O)C[C@@H]2[C@@H]1CSC2 | 6.372906 |
1,089 | NC[C@]1(CC(=O)O)C[C@@H]2[C@@H]1COC2 | 7.279046 |
1,090 | NC[C@]1(CC(=O)O)C[C@@H]2[C@@H]1CCS2 | 6.449098 |
1,091 | NC[C@@]1(OC(=O)C)C[C@@H]2[C@H]1CC=C2 | 6.397397 |
1,092 | CCN1C(=O)N=C([C@@H]([C@@H]1N)C(C)C)O | 5.730718 |
1,093 | CO[C@](C(F)(F)F)(C(=O)O)O | 7.205575 |
1,094 | CCOC(=O)/C=C/C1(CC1)C1CC1 | 5.801467 |
1,095 | CCC(=O)/C=C/C[C@H](c1ccc(cc1)Cl)C | 5.205538 |
1,096 | OC/C=C/[C@@H](COCc1ccc(cc1)OC)C | 5.825958 |
1,097 | COc1ccc(cc1)C[C@@H]1CC[C@H](N1)[C@@H](O)C | 5.654526 |
1,098 | OC1=N[C@H]2C[C@@H]1[C@@H](C2)c1ccc(cc1)F | 6.051812 |
1,099 | OC1=N[C@@H]2C[C@H]1C[C@H]2c1ccc(cc1)F | 6.054533 |
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