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
⌀
500
OC[C@@H]1CC[C@H](N1c1ccccc1)CN(=O)=O
3.551086
501
CCCC/C=C(/c1ccccc1C)\C=C
5.366085
502
CO[C@H]1CC(=NO[C@@H]1OC)c1ccccc1
5.137509
503
C=CCC/N=C(\C=C\[C@@H](C(C)C)N)/O
5.583776
504
C=CCC[C@H](OC(=O)CC(=O)O)C
6.598761
505
CCOC(=O)[C@@H]([C@@H]1CCC=CC1=O)O
5.104856
506
CCOC(=O)[C@@H]([C@H]1Cc2c(C1=O)cccc2)O
5.053154
507
Cc1ccccc1/C(=C/c1ccccc1)/C(=C)C
4.653147
508
CCCC/C=C/C(=C/c1ccccc1)/C=C
4.106198
509
C=C/C(=C/c1ccccc1)/C=C/c1ccccc1
3.760613
510
C=C/C(=C\c1ccccc1)/c1cccs1
4.002795
511
C=C/C(=C\c1ccccc1)/c1ccc(cc1)OC
4.378312
512
C=C/C(=C\c1ccccc1)/c1ccccc1OC
4.413687
513
C=C/C(=C\c1ccccc1)/c1cccc(c1)C
4.506205
514
C/C(=C\C#N)/c1cc(C)ccc1C
5.134788
515
CCO[C@H]1ON=C(C[C@@H]1OC)c1ccccc1
5.077644
516
N1NNC(N1)COc1cccc2c1nccc2
4.536138
517
COC(=O)C(C(=O)OC)[C@@H]1CCCCCC=C1
6.038206
518
CCOC(=O)[C@@H]([C@H]([C@H](O)C)C)N
6.748423
519
NNC(=N)COc1cccc2c1nccc2
4.468109
520
O=C1C[C@]2(C=C[C@@](C1=C)(O2)C)C(C)C
5.221865
521
N#C[C@]1(C(C)C)[C@@H](C)Cc2c1cccc2
6.340253
522
C=C[C@@H](c1ccc(cc1)Cl)CC=C
6.084466
523
CCC1(CC)[C@H](O)C/C/1=C\c1ccccc1
4.99601
524
CC[C@H]1[C@H](O)C/C/1=C\c1ccccc1
5.069481
525
C[C@H]1[C@H](O)C/C/1=C\c1ccccc1
5.069481
526
O[C@@H]1C/C(=C/c2ccccc2)/[C@H]1c1ccccc1
5.023222
527
Cc1cccc(c1)/C=C\1/C[C@H](C1(C)C)O
5.333431
528
O[C@@H]1C/C(=C/c2ccc(cc2)C)/C1(C)C
5.178327
529
O[C@@H]1C/C(=C\c2ccccc2)/C1(C)C
5.058596
530
O[C@@H]1C/C(=C\c2ccc(cc2)Cl)/C1(C)C
4.903492
531
CC([C@@H]1C/C/1=C\c1ccc(cc1)Cl)(O)C
4.889886
532
ClC[C@@H]([C@@H](c1ccccc1)N)C(=O)C
5.981062
533
C=C[C@@H](CC[C@@H]1COC(O1)(C)C)O
6.873596
534
C#C/C=C/C=C(C(C)(C)C)C(C)(C)C
4.345658
535
O=C/C=C/C=C/C=C(C(C)(C)C)C(C)(C)C
3.559249
536
O=C/C=C/C=C(C(C)(C)C)C(C)(C)C
4.348379
537
C=C/C(=C\c1ccccc1)/c1cscc1
4.209601
538
CC[C@@H]1N=C(O)Cc2c1cc(OC)c(c2)OC
5.681737
539
COc1cc2CC(=N[C@H](c2cc1OC)C)O
5.698064
540
OC[C@@H]([Si](c1ccccc1)(C)C)/C=C/C
5.959293
541
CCSC(=O)/C=C(/CCc1ccccc1)\C
5.126625
542
C/C=C/1\[C@@H](COc2c1cc(Cl)cc2)C=C
4.914376
543
C=C[C@@H]1CC(C/C/1=C/C)(C(=O)OC)C(=O)OC
6.144331
544
CN([C@@H]1C[C@H](ON1c1ccccc1)C(=O)C)C
4.794646
545
C=CCO/C(=N\[C@H]1CCC[C@H]1/N=C(/O)\C)/O
6.160658
546
C=CCO/C(=N\[C@H]1CCC[C@H]1N)/O
5.790583
547
CCOC(=O)[C@@]1(CC=C)C[C@H]1c1ccccc1
6.043649
548
FCCCSCC[C@@H](C(=O)O)N
6.936182
549
O=C1C=CC=C2C1=C1NN=C[C@H]1C(O2)(C)C
3.126588
550
SC[C@@H]([C@@H](C1SS1)O)O
3.880344
551
O=C1[C@@H]2CCC[C@H]1c1c(C2)cccn1
5.42595
552
CCCCC/C=C/[C@H](CC=O)CC=C
6.040927
553
CCCCC[C@H](CC=O)CC=C
6.14161
554
CCCCO/C(=C\C(=O)OC)/C(=O)OC
5.107577
555
O=C[C@H]1[C@@H]([C@@H]1C)C(=O)OC(C)(C)C
6.010995
556
Br[C@@H]1[C@@H](O)C=C([C@H]2[C@@H]1O2)C
6.057254
557
C=C[C@H](CCNCC[C@H](C=C)O)O
6.223244
558
CO[C][CH][CH]c1ccc(cc1)Cl
3.229991
559
NC[C@H]([C@H]([C@H](C=C)O)O)O
7.270882
560
O=C1N=C(N)C2=NC(=O)N(C2=N1)C
3.254482
561
O=C1C[C@@H]([C@]2([C@@H]1C[C@@H](O)C(=C)CC2)C)C(C)C
5.934803
562
O[N][CH]c1ccc(cc1C#Cc1ccccc1)F
4.046333
563
CCCC1=C[C@@H]2C(=NC(=O)N=C2)O1
4.810973
564
O=N(=O)C[C@H](c1ccccc1)[C@@H]1CCCN1
4.193274
565
C[C@]1(O)CCO[C@H](C1)/C=C/c1ccccc1
5.069481
566
COC(=O)[C@H]([C@@H](C(=O)O)O)OC(=O)C
7.058633
567
COC(=O)[C@H]([C@@H](C(=O)O)OC(=O)C)O
7.004211
568
O[C@H](C(C)C)CCC[C@H](C(C)C)O
8.598798
569
C/C=C/[C@@](Cc1ccccn1)(O)C
6.059975
570
OCC[C@H]1CC=C([C@@H](O1)CC)C
7.102171
571
CC([C@H](C/C=C/[C@H](C(C)C)O)O)C
6.870875
572
OC/C=C/C[C@H](CCc1ccccc1)O
6.372906
573
OCC/C=C/[C@H](CCc1ccccc1)O
6.424608
574
CCCC/C=C/C(C(=O)N(CC)CC)(F)F
6.413723
575
N#Cc1ccc(cc1)N/N=C/C(=O)O
4.195996
576
c1ccc(cc1)[C@@H]1[CH][N][N@]2[C@@H]1CCC2
5.412344
577
CC[C@@H]1O[C@H](CC=C1C)/C(=C/[C@H](C(=O)O)C)/C
6.288551
578
N#C[C@@]12CCC[C@@H]2CC2=C(C1)CCCC2
6.759308
579
O=C(OC(C)(C)C)/N=C/C(C)(C)C
5.71167
580
C[C@@H]1O[C@@H](CO1)/C=C/CO
6.819173
581
O=C1SC(=O)C/C/1=C/c1ccccc1
4.174226
582
OCC#C[C@](/C=C/c1ccccc1)(O)C
5.074923
583
O[C@H]1CO[C@@H](C1)N1C[C@@H](C)C(=NC1=O)O
5.828679
584
CCC[C]([N][N][CH]CC(C)C)O
5.649084
585
C/C=C(/C(=O)c1ccc(cc1)OC)\C
4.816415
586
C[CH][N][N][C](c1cccc(c1)C=O)O
4.27763
587
OC1=NC=CC2=N[N][C@H]([C]12)c1cocc1
4.008237
588
C[C@@H](C1CC1)Nc1nccc2c1c(C)[nH]n2
4.503484
589
CCCCCCCCCOC[C@@H](CCO)O
8.574307
590
CC[C@@H](c1cccc(c1)Cl)C(=O)ON
6.09535
591
CC[C@@H](c1ccccc1C)C(=O)ON
6.07086
592
CC[C@@H](c1ccc(cc1)C)C(=O)ON
6.122562
593
CCOC(=O)[C@@H](c1ccccc1C#N)N
5.09125
594
CC[C@@H](c1ccc(cc1)C#N)C(=O)ON
5.589218
595
CC[C@@H](c1ccc(cc1)Cl)C(=O)ON
6.005553
596
CC[C@@H](c1ccc(cc1)F)C(=O)ON
6.163379
597
CC[C@@H](c1ccccc1F)C(=O)ON
6.171542
598
CCOC(=O)[C@@H](c1ccccc1C#N)O
5.692622
599
O=N(=O)[C@@H]1C=CN2C(=NC[C@@H]2O)O1
4.394639