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
⌀
400
O/C(=N/C(C)(C)C)/C=C/c1c(C)nn(c1C)C
4.680358
401
N#C/C(=C\c1ccccc1F)/C(=C(C#N)C#N)N
3.6817
402
N#C/C(=C\c1ccc(cc1)C)/C(=C(C#N)C#N)N
3.4885
403
COc1cc(OC)c(cc1/C=C/[C](O)[NH])OC
4.046333
404
CCOc1cc(/C=C/C(=N)O)ccc1OC
4.285793
405
CCOc1cc(/C=C/C(=N)O)ccc1OCC
4.258582
406
O/C(=N/CCc1ccco1)/C=C/c1ccco1
4.008237
407
C/C=C/C=C/C(=N\CCc1ccccn1)/O
4.61233
408
C/C=C/C=C/C(=N\c1cc(F)ccc1F)/O
3.975583
409
C/C=C/C=C/C(=N\[C@H](c1ccccn1)C)/O
4.606887
410
CN(C(=O)/C=C/c1c(C)nn(c1C)C)C
4.810973
411
CC/N=C(\C=C\c1ccc(cc1)C#N)/O
4.166063
412
CC/N=C(\C=C\c1c(C)nn(c1C)C)/O
4.647705
413
C/N=C(\C1=CC(=O)N=C2[C@@H]1C=CC=C2)/O
3.964699
414
C[C@@H](/C(=N\C)/O)/N=C(\C=C\c1ccccc1)/O
3.804152
415
O/C(=N/[C@@H]1CCNN1)/Cc1ccc(cc1)F
5.142952
416
O/C(=N/[C@H]1NNCC1)/CCc1ccccc1O
4.810973
417
O/C(=N/[C@@H]1CCNN1)/COCc1ccccc1
5.597382
418
CCC1=C[C@H]2[C](S1)[N]C(=NC2=O)C1CC1
4.010958
419
CCC1=C(C)S[C]2[C@H]1C(=O)N=C([N]2)C1CC1
3.84769
420
O=C1[N]C(=NC2=C[CH]S[C@H]12)c1cnn(c1)C
3.760613
421
O=C1[N]C(=NC2=C[CH]S[C@H]12)c1cscc1
3.687143
422
F[C@@H]1CC[C@@H]2[C@@H](C1)C(=N[C@@H](N2)C1=N[CH]N[N]1)O
6.040927
423
CCCC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F
3.344279
424
OC1=N[C@@H](N[C@@H]2[C@H]1SC=C2)c1ccccn1
5.053154
425
O=C1[N]C(=NC2=C[CH]S[C@H]12)c1cccs1
3.621835
426
O/C(=N/CC[N]C1=CN=C[CH]N1)/[C@H]1NNCC1
4.1579
427
C/N=C(\C1=C(C)[C@H]2[C](S1)[N]C(=NC2=O)C)/O
3.891228
428
C/N=C(\C=C\c1ccccc1Br)/O
4.495321
429
C/N=C(\C=C\c1ccc(c(c1)Cl)C)/O
4.432735
430
O/C(=N/C1CC1)/CO/N=C/c1ccc(cc1)F
4.495321
431
OC[C@@H]1CCCN1[C]([N]c1cccnc1)O
5.333431
432
CCCOCC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F
3.229991
433
CSC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F
3.469452
434
CCCOCC1=NC2=C[CH]S[C@@H]2C(=O)[N]1
3.744287
435
CCC1=NC(=O)[C@@H]2[C]([N]1)SC(=C2CC)C
3.858574
436
CC/N=C(\[C@H]1C=CC(=NC1=O)C(F)(F)F)/O
3.602787
437
O/C(=N/Cc1ccncc1)/[C@@H]1CCCN=C1O
6.209638
438
OCCOC(=O)[C@@H]1N=NC(=O)c2c1cccc2
3.578297
439
N[C@@H]1CN[C@@H]2[C@@H](C1)C(=NC(=O)N2C)O
5.684458
440
OC(=O)[C@@H]1NCC[C@H](C1)C(F)(F)F
6.416445
441
OC(=O)[C@@H]1CO[C@@H]2[C@H](N1)[C@H]2C(F)(F)F
6.800125
442
COC(=O)[C@@H]1N=NC(=O)c2c1c(on2)C1CC1
3.518432
443
Cl[C@@H]1CC[C@H]2[C@H](C1)C(=O)[C]([CH]S2)C
4.274909
444
N1NNC(N1)c1cc2c(o1)cccc2
5.25724
445
N[C@H]1NN[C@@H](C1)c1ccccc1C(F)(F)F
4.941588
446
S=C1N=NC(=O)c2n1ccc2
2.53338
447
CCN[C@H]1C(=NC(=O)N([C@H]1N)CC)O
5.864053
448
COC(=O)[C@@H]1N=NC(=O)c2c1c(C)on2
3.534759
449
Fc1ccc(cc1)/C=C/c1onc(c1N)C
3.736123
450
OC1=N[C@@H](NO1)c1ncccn1
5.439556
451
C[C]1N=C([N]C(=O)[C@H]1CC(=O)O)N1CCCC1
4.438177
452
OC(=O)CCc1c(O)nc2c(c1C)C(=O)N=N2
3.159242
453
OC(=O)Cc1c(O)nc2c(c1C)C(=O)N=N2
3.156521
454
C=C1NC2=C(C(=C1)C(=O)O)C(=O)N=N2
2.0082
455
S=C1N=C(O)CCN1C1CC1
3.708912
456
C=CC1=NC(=O)[C@H]2[C]([N]1)SC1=C2CCCC1
3.570134
457
CN1C[C@H](C(=NC1=O)O)c1nc(cs1)C
4.868117
458
N/N=C(\CN1C(=O)N=C2[C@@H](C1=O)C=CC=C2)/O
2.555149
459
C/C(=N\[C@@H]1C[C@H](NN=C1O)c1ccccc1)/O
4.821857
460
CCN1C(=O)N=C2[C@@H](C1=C)C=C(C(=C2)C)C
3.70347
461
FC1=CC2=NC(=O)C=C([C@H]2C=C1)C(=O)O
3.956535
462
CCCN(CC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1)C
2.98781
463
C[C@H]1NN[C@@H](C1)/N=C(\Cc1ccc(cc1)C)/O
5.71167
464
C[C@H]1NN[C@@H](C1)/N=C(\c1ccc(c(c1)F)C)/O
4.783761
465
O=C1C=CN=C/C/1=N\C(=O)c1ccccn1
3.170126
466
O=C(c1ccncc1)/N=C/1\C=NC=CC1=O
3.031348
467
O=C(/N=C/1\C=NC=CC1=O)C[C@H]1C=CCC1
2.672158
468
CC/C=C(/C(=N\c1cccc(c1)SC)/O)\C
4.840905
469
CC/C=C(/C(=O)Nc1ccc(cc1)SC)\C
4.468109
470
CC/C=C(/C(=N\c1cccc(c1)C(=O)C)/O)\C
4.538859
471
COc1ccc(cc1)[C@H]1NCCC[C@H]1N(=O)=O
4.348379
472
CC1=Nc2sc(c(c2[C@H]2N1C(=O)N=N2)C)C
3.265366
473
O=C1C(=CC=C/C/1=C/1\[N][C]2[C@H](N1)C=CC=C2C)C
2.285756
474
OCCCN(C[C@@H]1CCC[N@@]2[C@@H]1CCCC2)C
7.216459
475
C=CCn1nc(c(c1)CN1C[C@H]2C[C@@H]1CC2)C
5.657247
476
O[C@@]1(CCC[N@@]2[C@@H]1CCCC2)CN1[CH]N=C[N]1
6.402839
477
OC[C@H](C(C)C)Nc1ncnc2c1nc(o2)C
5.25724
478
N#Cc1ccc2c(c1)[nH]c(n2)[C@@H]1C[C@@H]2C[C@H]1C=C2
5.083087
479
CC1=N/C(=C/2\[N][C]3[C@H](N2)C=CC=C3C)/C(=O)C=C1
2.549707
480
CCCc1[nH]nc(c1)C(=O)NC[C@@H]1CCCO1
6.013716
481
O=C1C=C/C(=C\2/[N][C]3[C@@H](N2)C=CC=C3C)/C=C1
2.443582
482
C[C@@H](C(=N)O)NC(=O)c1cc([nH]n1)CCC
5.515748
483
C/C=C(/CN1C[C@@H]2[C@](C1)(CNC2)C(=O)O)\C
6.21508
484
CCCCN(C(=O)[C@H](N)C)Cc1cscc1
6.081745
485
CN(C[C@@H]1CNN[C@@H]1c1ccc(cc1)F)C
5.292614
486
C=CC/N=C(\N1C[C@@H]2[C@](C1)(CNC2)C(=O)O)/O
6.185148
487
CN1CCN(CC1)[C@@H]1CC[N][C](N1)S
6.176984
488
C[C@@H](C(=O)O)O[C@@H]1CCCO[C@@H]1C=C
6.718491
489
CCCCC[C@H]([C@H]1C=CC(=O)O1)CC(=O)C
5.798746
490
CC(=O)C[C@@H](c1ccco1)[C@H]1C=CC(=O)O1
4.974241
491
CCCCOC/C=C(/c1ccccc1)\C
5.417787
492
CC(/C(=C\COC(C)C)/Cc1ccccc1)C
6.291272
493
C/C(=C\COCCc1ccccc1)/C(C)(C)C
6.326647
494
CCOC/C=C(/Cc1ccccc1)\C
6.419166
495
CCO[C@@H]1ON=C([C@H]2[C@@H]1O2)C(F)(F)F
5.932082
496
CCO[C@@H]1ON=C([C@H]2[C@@H]1O2)C(=O)OCC
5.287172
497
CCCCCC[Ge](/C=C/C=C)(C)C
5.295336
498
CCCCCC[Si](/C=C/C=C)(C)C
5.254518
499
CCCCCCC(/C=C/C=C)(C)C
5.488536