idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
200 | O/C(=N/[C@H]1NNCC1)/CCNc1ncccn1 | 5.093971 |
201 | CSC[C@H]1NO/C(=C\2/C=CC=CC2=O)/N1 | 3.545643 |
202 | N#C/C(=C\c1ccc(c(c1)Cl)O)/C(=N)O | 3.904834 |
203 | O/C(=N/Cc1noc(c1)C)/[C@@H]1C=CC(=O)N=C1 | 4.685801 |
204 | C[C@H](C(=O)OCC)/N=C(\[C@H]1C=CC=NC1=O)/O | 3.902113 |
205 | CC[C@@H](C(C)C)/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 4.647705 |
206 | Cc1cccc(c1)/N=C(\N[C@H]1NNCC1)/O | 5.676295 |
207 | O/C(=N/[C@@H]1CCNN1)/COc1ccc(cc1)F | 4.908934 |
208 | O=C([C@@H]1C=CC(=O)N=C1)/N=c/1\[nH][nH]cc1 | 4.691243 |
209 | O/C(=N/C1CNNC1)/NNc1ccccc1 | 5.787862 |
210 | O/C(=N/C1(C)CCCC1)/[C@@H]1C=CC(=O)N=C1 | 4.416408 |
211 | O/C(=N/Cc1cnn(c1)C)/[C@H]1C=CC=NC1=O | 3.542922 |
212 | Cc1ccc(c(c1)C)/C=C/C(=O)c1cnn(c1)C | 4.144294 |
213 | N#Cc1cccc(c1)/C=C/C(=O)c1cnn(c1)C | 4.465388 |
214 | CC[C@H]1NN[C@@H](C1)/N=C(\c1ccc(nc1)C)/O | 5.023222 |
215 | CC([C@@H]1CCCN1C(=O)[C@@H]1C=CC(=O)N=C1)C | 4.794646 |
216 | CC([C@@H]1CCCN1C(=O)[C@H]1C=CC=NC1=O)C | 4.125246 |
217 | O=C(N(C1CC1)C)CN1CCC(=NC1=O)O | 5.409623 |
218 | CCN(CC/N=C(\[C@H]1C=CC=NC1=O)/O)CC | 2.563312 |
219 | CSC1=NC2=C[CH][C@H](C=C2C(=O)[N]1)N(=O)=O | 3.390539 |
220 | N=C(COC(C)C)NOCc1ccccc1F | 5.703506 |
221 | N#C/C(=C\c1ccc(c(c1)Cl)O)/C(=O)O | 3.94293 |
222 | N#C/C(=C\c1cc(C)cc(c1)C)/C(=O)O | 4.215044 |
223 | O/C(=N/C[C@H]1CCCCO1)/[C@@H]1C=CC(=O)N=C1 | 4.702127 |
224 | CC([C@H]1NN[C@@H](C1)NC(=O)c1ccncc1)C | 4.258582 |
225 | Cc1cc(no1)C/N=C(\[C@H]1C=CC=NC1=O)/O | 4.106198 |
226 | C/N=C(\N[C@H]1[C@@H](O)Cc2c1cccc2)/O | 5.621872 |
227 | CO/N=C(\[C@H]1C=Nc2c(C1=O)cccc2)/O | 3.708912 |
228 | CCO/N=C(\[C@H]1C=Nc2c(C1=O)cccc2)/O | 3.692585 |
229 | CN1CC[C@H](C1)/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 3.439519 |
230 | C[C@H](C(=O)OCC)/N=C(\[C@@H]1C=CC(=O)N=N1)/O | 3.581018 |
231 | CCOC(=O)[C@H](/N=C(\[C@@H]1C=CC(=O)N=C1)/O)C | 4.696685 |
232 | O/C(=N/Cc1cnn(c1)C)/[C@H]1C=CC(=O)N=C1 | 4.138852 |
233 | COCCCC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F | 3.349721 |
234 | F[C@@H]1[CH]C=C2C(=C1)C(=O)[N]C(=N2)C1CC1 | 3.379654 |
235 | O=C1N=C([N][C]2[C@@H]1C1=C(S2)CCC1)C1CC1 | 3.738844 |
236 | C/N=C(\CC/N=C(\[C@@H]1C=CC(=O)N=C1)/O)/O | 3.404144 |
237 | C/N=C(\CC/N=C(\[C@@H]1C=CC(=O)N=N1)/O)/O | 3.338837 |
238 | O/C(=N/C[C@@H]1CCNN1)/C=C/c1ccccc1 | 3.570134 |
239 | CCCCOCC/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 4.699406 |
240 | C[C@H]1NN[C@@H](C1)C(=O)OCc1cccnc1 | 5.259961 |
241 | O=C(N(Cc1cocc1)C)[C@@H]1C=CC(=O)N=C1 | 4.500763 |
242 | CN1CCC[C@H](C1)/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 3.591903 |
243 | O/C(=N/C[C@@H]1CCCOC1)/[C@H]1C=CC=NC1=O | 3.44224 |
244 | C[C@@H]1C[C@H](NN1)/N=C(\c1cnsn1)/O | 4.149736 |
245 | O/C(=N/OCc1ccccc1)/[C@@H]1CNNN1 | 5.945688 |
246 | N#Cc1cccc(c1)/N=C(\[C@@H](NC(=N)O)C)/O | 5.015058 |
247 | CCOC(=O)C/N=C(\[C@H]1C=CC=NC1=S)/O | 3.069444 |
248 | CC/N=C(\C=C\c1cc(Cl)ccc1OC)/O | 4.190553 |
249 | Fc1cccc(c1)/N=C(\NC1CNNC1)/O | 5.654526 |
250 | OC1=N[C@@H](N[C@@H]2[C@H]1SC=C2)c1cnccn1 | 4.500763 |
251 | O=C1[N]C(=NC2=C[CH]C=C[C@H]12)c1cccc(n1)C | 3.493942 |
252 | OC1=N[C@@H](N[C@H]2[C@H]1CCCC2)c1ncccn1 | 4.742944 |
253 | CC(CCC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1)C | 3.594624 |
254 | O/C(=N/C[C@H]1COCCO1)/[C@@H]1C=CC(=O)N=C1 | 4.361985 |
255 | C[C@H]1NN[C@@H](C1)/C(=N\c1ncccc1O)/O | 4.990568 |
256 | C[C@H]1NN[C@@H](C1)/C(=N\c1cccc(n1)C)/O | 5.123904 |
257 | C[C@H]1NN[C@@H](C1)/C(=N\c1ncccc1C)/O | 5.064039 |
258 | C[C@H]1NN[C@@H](C1)/C(=N\CCc1ccccc1)/O | 5.997389 |
259 | C[C@H]1NN[C@@H](C1)/C(=N\c1ccccc1)/O | 5.537517 |
260 | O/C(=N/C[C@@H]1CCCOC1)/[C@@H]1C=CC(=O)N=C1 | 4.193274 |
261 | C[C@H]1NN[C@@H](C1)/N=C(\Cc1ccc(cc1)F)/O | 5.270845 |
262 | F[C@@H]1[CH]C=C2C(=C1)C(=O)[N]C(=N2)C(C)C | 3.363327 |
263 | O=C1[N]C(=NC2=C[CH]S[C@H]12)c1ccco1 | 3.586461 |
264 | O=C1[N]C(=NC2=C[CH]S[C@H]12)c1ccc(o1)C | 3.425913 |
265 | O=C1[N]C(=NC2=C[CH]S[C@H]12)C1CCCCC1 | 3.771498 |
266 | OC1=N[C@@H](N[C@@H]2[C@H]1SC=C2)C1=N[CH]N[N]1 | 5.458604 |
267 | ClCCCCC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1 | 3.63272 |
268 | CCCC1=NC(=O)[C@@H]2[C]([N]1)SC(=C2CC)C | 3.864017 |
269 | C[C@H]1NN[C@@H](C1)/N=C(\c1cccc(n1)C)/O | 4.604166 |
270 | O=C([C@@H]1C=CC(=O)N=C1)/N=c\1/[nH][nH]c(c1)C | 4.571513 |
271 | C[C@H]1NN[C@@H](C1)/N=C(\Cc1cccc(c1)F)/O | 5.575613 |
272 | Cc1c/c(=N\C(=O)[C@@H]2C=CC(=O)N=N2)/[nH][nH]1 | 3.629999 |
273 | O=C([C@H]1C=CC=NC1=O)N1CCSCC1 | 3.548365 |
274 | O/C(=N/Cc1cc[nH]n1)/[C@H]1C=CC=NC1=O | 3.907555 |
275 | O/C(=N/Cc1n[nH]cc1)/[C@@H]1C=CC(=O)N=C1 | 4.615051 |
276 | O/C(=N/Cc1cocc1)/[C@H]1C=CC=NC1=O | 3.395981 |
277 | O=C([C@@H]1C[C@H]1N(=O)=O)/N=C\1/C=NC=CC1=O | 3.121146 |
278 | O/C(=N/[C@H]([C@@H]1CCCO1)C)/[C@H]1C=CC=NC1=O | 3.864017 |
279 | C1NN[C@@H](C1)C/N=c/1\oc2c([nH]1)cccc2 | 5.047712 |
280 | C1NN[C@@H](C1)CN[C]1N=C[N]c2c1ccs2 | 4.99601 |
281 | O=C([C@H]1NNCC1)Oc1ccccc1N(=O)=O | 3.450404 |
282 | CC/N=C(\[C@@H]1C=C2C(=O)CCCC2=NC1=O)/O | 3.616393 |
283 | COc1ccc(cc1/C=C/C(=N)O)Cl | 4.266745 |
284 | O=C1C=C[C@H](C=N1)C(=O)N1C[C@H]2C[C@@H]1CC2 | 4.791925 |
285 | C/N=C(\[C@@H](/N=C(\[C@@H]1C=CC(=O)N=C1)/O)C)/O | 3.72796 |
286 | OC(=N)C[C@@H]1[CH]c2ccccc2[N]C1=O | 3.088492 |
287 | Cc1ccc(o1)C(=O)/C=C/c1ccc(c(c1)C)C | 4.03817 |
288 | Fc1cccc(c1)C(=O)/C=C/c1csnn1 | 4.315726 |
289 | COC(=O)/C(=C\c1cccc2c1OCO2)/C#N | 3.613672 |
290 | O=C(c1ccccc1)/C=C/c1csnn1 | 4.39736 |
291 | O/C(=N/Cc1cccnc1)/NC1CNNC1 | 5.327989 |
292 | O/C(=N/CCc1ccccc1)/NC1CNNC1 | 5.42595 |
293 | O/C(=N/CCC(=O)N(C)C)/[C@@H]1C=CC(=O)N=C1 | 4.704848 |
294 | CC[C@@H]1CCN(CC1)C(=O)[C@@H]1C=CC(=O)N=C1 | 4.783761 |
295 | CC/N=C(\CN(C(=O)[C@@H]1C=CC(=O)N=C1)C)/O | 4.772877 |
296 | CSC[C@@H]1CC(=O)N(C(=O)N1C)C | 6.010995 |
297 | CSCC1=NC2=C[CH]C=C[C@H]2C(=O)[N]1 | 3.268087 |
298 | O=C(/N=C/1\C=NC=CC1=O)C/N=C(\C1CC1)/O | 2.974204 |
299 | C/N=C(\Nc1ccc2c(c1)[N]C(=O)[N]2)/O | 2.658552 |
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