idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
300 | Cn1nc(c(c1)C(=O)/C=C/c1ccccc1)C | 4.394639 |
301 | CCOC(=O)C/N=C(\C=C\c1cnn(c1)C)/O | 4.639541 |
302 | CCOC(=O)C/N=C(\[C@H]1C=CC=NC1=O)/O | 4.035448 |
303 | CCOC(=O)C/N=C(\[C@@H]1C=CC(=O)N=N1)/O | 3.572855 |
304 | CCOC(=O)C/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 4.699406 |
305 | O/C(=N/Cc1ccc(nc1)C)/NC1CNNC1 | 5.88038 |
306 | CCC(=O)/N=C(/c1ccc2c(c1)[nH]c(n2)O)\C | 4.508927 |
307 | Cc1c/c(=N\C(=O)[C@H]2C=CC=NC2=O)/[nH][nH]1 | 4.285793 |
308 | C[C@H]1NN[C@@H](C1)/N=C(\c1cc(F)cc(c1)F)/O | 4.941588 |
309 | COCCCC/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 4.63682 |
310 | O/C(=N/Cc1cc[nH]n1)/[C@@H]1C=CC(=O)N=N1 | 3.572855 |
311 | O/C(=N/C[C@@H]1CCNN1)/CCc1ccccc1 | 5.096692 |
312 | C1NN[C@@H](C1)C/N=c/1\sc2c([nH]1)cccc2 | 5.06676 |
313 | O/C(=N/C[C@@H]1CCNN1)/COc1ccccc1 | 5.662689 |
314 | Cc1ccc(o1)C(=O)/C=C/c1csnn1 | 4.0164 |
315 | CCCC/N=C(\C(=C/c1csnn1)\C#N)/O | 4.416408 |
316 | O=C(c1ccc(cc1)F)/C=C/c1nnsc1 | 4.394639 |
317 | O=C(c1cccs1)/C=C/c1csnn1 | 4.255861 |
318 | n1scc(n1)/C=C/c1ccc2c(n1)cccc2 | 3.891228 |
319 | OC(=N)CCC/N=C(\[C@@H]1C=CC(=O)N=C1)/O | 4.726618 |
320 | CO/N=C(\C=C\c1cccc(c1)C#N)/O | 3.869459 |
321 | OC(=N)CN1C(=O)N=C2[C@@H](C1=O)C=CC=C2 | 3.844969 |
322 | O/C(=N/C[C@H]1COCC1)/[C@@H]1C=CC(=O)N=C1 | 4.628657 |
323 | O/C(=N/Cc1cccnc1)/[C@H]1NNCC1 | 6.005553 |
324 | O/C(=N/c1nc2c([nH]1)cccc2)/[C@H]1NNCC1 | 4.70757 |
325 | O/C(=N/CCc1ccccc1)/[C@@H]1CCNN1 | 6.087187 |
326 | CN(c1ccccc1)C(=O)[C@@H]1CCNN1 | 5.238192 |
327 | O=C(c1ccccc1)/N=C/1\C=NC=CC1=O | 3.055839 |
328 | O=C(c1cnccn1)/N=C\1/C=NC=CC1=O | 2.908897 |
329 | O/C(=N/Cc1nncn1C)/[C@@H]1C=CC(=O)N=C1 | 4.721175 |
330 | O/C(=N/Cc1ccnn1C)/[C@@H]1C=CC(=O)N=C1 | 4.20688 |
331 | CON(C(=O)CN1CCC(=NC1=O)O)C | 5.681737 |
332 | C[C@@H]1CCC[C@@H](C1)/N=C(\[C@H]1C=CC=NC1=O)/O | 3.864017 |
333 | N1C[C@H]([C@H](N1)c1ccccc1)CNCC1CC1 | 5.578334 |
334 | O=C(N([C@H](C(C)(C)C)C)C)[C@@H]1C=CC(=O)N=C1 | 4.794646 |
335 | CC1=C(C)[C@H]2[C](S1)[N]C(=NC2=O)C1CC1 | 3.834084 |
336 | C[C@H]1NNC[C@H]1CCCNc1ccccn1 | 5.238192 |
337 | OC1=NCCN(C1)C(=O)/C=C/c1cccnc1 | 4.563349 |
338 | C[C@H]1NN[C@@H](C1)NC(=O)c1ccc(c(c1)C)C | 5.314384 |
339 | C[C@H]1NN[C@@H](C1)/N=C(\COc1ccccc1)/O | 5.8314 |
340 | C[C@H]1NN[C@@H](C1)/N=C(\CCc1ccccc1)/O | 5.991947 |
341 | C[C@H]1NN[C@@H](C1)/N=C(\c1cc(C)cc(c1)C)/O | 5.284451 |
342 | CO[C@@H]1CCN(CC1)C(=O)[C@@H]1C=CC(=O)N=N1 | 3.597345 |
343 | CO/N=C(\C=C\c1ccc(o1)[C@@H]1C[C@H]1C)/O | 3.741565 |
344 | O/C(=N/C(C1CC1)C1CC1)/[C@@H]1C=CC(=O)N=C1 | 4.672195 |
345 | O/C(=N/CCn1cncc1)/[C@@H]1C=CC(=O)N=C1 | 3.605509 |
346 | CCC1=NC(=O)[C@@H]2[C]([N]1)SC=C2CC(C)C | 3.864017 |
347 | CC/N=C(\C=C\c1cccc2c1nccc2)/O | 3.888507 |
348 | C/N=C(\C1=CC(=O)[C@@H]2C(=N1)C=CC=C2)/O | 3.363327 |
349 | OC(=N)/C=C/c1ccc(cc1)/N=C(/O)\C | 4.195996 |
350 | COCCC/N=C(\C=C\c1csc(n1)C)/O | 4.549744 |
351 | CC(C/N=C(\C=C\c1csc(n1)C)/O)C | 4.644983 |
352 | O/C(=N/C(C)(C)C)/C=C/c1csc(n1)C | 4.506205 |
353 | CC[C@H](/N=C(\C=C\c1csc(n1)C)/O)C | 4.51709 |
354 | C/N=C(\[C@@H]1C=C2C(=O)CCCC2=NC1=O)/O | 3.627278 |
355 | CC(/N=C(\C=C\c1csc(n1)C)/O)C | 4.527974 |
356 | C[C@H](/C(=N\CC)/O)/N=C(\[C@H]1C=CC=NC1=O)/O | 2.786446 |
357 | CC(=O)/N=C/1\C=C(C=NC1=O)C(F)(F)F | 3.072165 |
358 | Cc1ccc(c(c1)C)/C=C/C(=N\C(C)(C)C)/O | 4.359264 |
359 | CO[C@@H]1CCN(CC1)C(=O)[C@H]1C=CC=NC1=O | 4.315726 |
360 | CO/N=C(\C=C\c1ccc(cc1C)C)/O | 4.013679 |
361 | CCC/N=C(\C=C\c1ccccc1C#N)/O | 4.258582 |
362 | N#Cc1ccccc1/C=C/C(=O)N(C)C | 4.51709 |
363 | N#Cc1ccccc1/C=C/C(=O)N1CCCCC1 | 4.176948 |
364 | C/C=C/C=C/C(=N\c1cc(Cl)ccc1F)/O | 4.021843 |
365 | CO/N=C(\C=C\c1cccc(c1)OC)/O | 4.057218 |
366 | CO/N=C(\C1=NC(=O)[C@@H]2C(=C1)C=CC=C2)/O | 3.009579 |
367 | CO/N=C(\C=C\c1cc(C)ccc1OC)/O | 3.932045 |
368 | CCOc1ccccc1/C=C/C(=N\OC)/O | 3.951093 |
369 | CO/N=C(\C=C\c1ccc(c(c1)F)OC)/O | 3.907555 |
370 | CO/N=C(\C=C\c1ccc(cc1)C(C)C)/O | 4.010958 |
371 | CO/N=C(\C=C\c1ccc(cc1)C#N)/O | 3.687143 |
372 | CO/N=C(\C=C\c1ccc(cc1)N(C)C)/O | 3.766056 |
373 | CCOc1ccc(cc1)/C=C/C(=N\OC)/O | 3.96742 |
374 | CO/N=C(\C=C\c1ccc(c(c1)Cl)C)/O | 3.96742 |
375 | CO/N=C(\C=C\c1ccccc1Cl)/O | 3.983747 |
376 | CO/N=C(\C=C\c1ccc(cc1)N(=O)=O)/O | 3.341558 |
377 | CC/N=C(\C=C\c1ccc(o1)[C@@H]1C[C@H]1C)/O | 3.989189 |
378 | [NH][C](/C=C/c1cc(n(c1C)c1ccccc1)C)O | 4.419129 |
379 | OC1=NC(=O)N(CC1)CC(=O)N1CCCC1 | 5.360643 |
380 | O/C(=N/CC#C)/CN1CCC(=NC1=O)O | 5.09125 |
381 | O=C1N=C(C=C2[C@@H]1C=CC=C2)C(=O)N(C)C | 3.213665 |
382 | O=C1C=C(N=C2[C@@H]1C=CC=C2)C(=O)N(C)C | 3.444961 |
383 | CCc1oc2c(c1/C=C/C(=N)O)cccc2 | 4.478994 |
384 | O/C(=N/CC(F)(F)F)/C=C/c1cnn(c1)C | 4.655868 |
385 | CCC/N=C(\C/N=C(\C=C\c1ccco1)/O)/O | 3.804152 |
386 | OC(=N)/C=C/c1cc2OCOc2cc1N(=O)=O | 3.779661 |
387 | CC/N=C(\C=C\c1cc(C)ccc1OC)/O | 4.23137 |
388 | C/N=C(\C=C\c1cc(C)ccc1OC)/O | 4.225928 |
389 | CC/N=C(\C1=CC(=O)[C@@H]2C(=N1)C=CC=C2)/O | 3.444961 |
390 | COC(=O)/C(=C/c1cc(C)ccc1OC)/C#N | 3.850411 |
391 | CC(NC[C@@H]1CNN[C@@H]1c1ccccc1)C | 5.670853 |
392 | COCCNC[C@@H]1CNN[C@@H]1c1ccccc1 | 5.483094 |
393 | CC/N=C(\C1=NC(=O)[C@@H]2C(=C1)C=CC=C2)/O | 3.134752 |
394 | CON(C(=O)/C=C/c1nc2c(o1)cccc2)C | 4.141573 |
395 | CC/N=C(\C=C\c1nc2c(o1)cccc2)/O | 4.040891 |
396 | CC[C@H](/N=C(\C=C\c1cnn(c1)C)/O)C | 4.718454 |
397 | CC1=NC(=O)[C@H]2[C]([N]1)SC1=C2CCCS1 | 3.499384 |
398 | CCC1=C(C)S[C]2[C@H]1C(=O)N=C([N]2)C | 3.883065 |
399 | CON(C(=O)/C=C/c1ccc2c(c1)OCO2)C | 4.095313 |
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