Datasets:
Lin-Glory
/
SemMol_datasets

Dataset card Data Studio Files
xet
Community
1
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