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
⌀
600
C#CC[C@H](/N=C(/OC(C)C)\O)CC(=O)O
7.07496
601
OC1=C[C@@H]2[C](S1)[N]C=NC2=O
3.80143
602
NC[C@H](c1ccc(cc1)OC)CO
5.733439
603
NC[C@H](c1ccc(cc1)N(=O)=O)C(=O)O
4.759271
604
NC[C@H](c1ccc(cc1)F)CO
6.010995
605
NCCN[C@@H](CSCC)C
6.865432
606
CC1=N[C@@]2(C[C@H](S1)CCC2)O
6.432771
607
CCCCC[C@H]1SC(=N[C@](C1)(C)O)C
6.43005
608
CC(OC(=O)[CH][N][N][C](C(C)(C)C)O)C
4.571513
609
O/C(=N/[N][CH]CCc1ccccc1)/C(C)(C)C
5.447719
610
C=CCCC[C@H](CC(=O)N(OC)C)C
7.055912
611
CCCCOC(=O)C[C@@H](CCCC=C)C
7.047749
612
CCCCOC(=O)/C=C(/CCCC=C)\C
5.883101
613
C=C/C=C/C(CO[Si](C(C)(C)C)(C)C)(C)C
5.488536
614
COCO[C@H]([C@H](OCOC)C=C)C=C
7.069518
615
O=C1OC(=O)[C@@H]2[C@@H]1N(CCC2)C(=O)C
6.176984
616
Clc1cccc(c1)C(=O)/C=C/c1ccco1
3.8232
617
C=CC[C@@H]([C@H](C[C@H](C(=O)OC)C)C)O
7.134825
618
FC[C@@]12CC[C@@H](C1)C(=O)CC2=O
5.651805
619
COC1=CC(=O)[C@]2(C[C@@H]1CC2)CO
5.270845
620
COC1(OC)CC(=O)[C@@]2(C[C@H]1CC2)CO
6.00011
621
N[C@H]1NN[C@@H]([C@H]1F)c1ccc2c(n1)cccc2
4.133409
622
O=N(=O)/N=C/1\SCCN1C[C@H]1COCC1
5.246355
623
C/C(=C\c1nc(co1)C=O)/[C@H](OC)C
4.723896
624
CCOC(=O)c1coc(n1)/C=C(/[C@H](OC)C)\C
5.006895
625
C/N=C/c1ccc(cc1O)N(CC)CC
4.342937
626
N[C@H]1NN[C@@H]([C@H]1F)c1cccnc1
4.889886
627
F[C@H]1[C@@H](N)NN[C@@H]1c1ccccc1
5.659968
628
N#C/C(=C\c1ccc2c(c1)OCO2)/C(=N\N)/O
3.325231
629
O=C1C=CC2=CCCC[C@@]32N1CCC3
4.713012
630
[N]1C[C@@H]2[C@@H]([CH]1)[C@H]1C[C@@H]2C=C1
6.315762
631
CCOC(=O)C/C(=C(/C(=N)O)\C#N)/C
5.371527
632
C1=CO[C@@H](C1)/C=C/c1ccccc1
4.639541
633
N#C[C@@H](CN(=O)=O)CC(C)C
6.163379
634
C[C@@H]1CN2[C@H](N1)CCC(=C2)C(=O)C(F)(F)F
4.563349
635
N#Cc1sc2c(c1C(F)(F)F)[C@H]1C[C@@H]2C=C1
4.476273
636
ClCO[C@H]([C@H](OCCl)C=C)C=C
7.123941
637
CCC[C@H](B1OC(C(O1)(C)C)(C)C)CC(=O)C
6.351137
638
O=C[C@@]1(C)O[C@@H]1CCCCOC(=O)C
5.953851
639
C/C=C(/[C@@H](C1CCCCC1)O)\C
7.015095
640
CC1=N[C@](C[C@H](S1)c1ccccc1)(C)O
6.062697
641
C[C@@H]1CC[C@H]([C@H](O1)CC=C)O
7.088566
642
C[C@@H]1CC[C@H]([C@H](O1)CC=O)O
6.299436
643
FCCCSC[C@@H](C(=O)O)N
6.446377
644
C=C/C=C\1/C(=C(/Cl)\C)/CC[C@]2([C@H]1CNC2)C
4.819136
645
C[C@@H]1NCCC/N=C(\[C@H](/N=C/1\O)C)/O
5.698064
646
Oc1ccc(cc1)/C=C/C(=N\c1ccccc1)/O
3.839526
647
CC(=O)O[C@@H]1C=CC=C2C1=NC(=O)C=C2C
3.366048
648
C=CCC[C@H]1N[C@@H](CO)[C@H]([C@@H]([C@@H]1C)O)O
6.636857
649
C[C@@H]1CC[C@H]2[C@@]31C[C@@](C[C@@H]3O)(C)C(=O)C2(C)C
5.967457
650
CCOC(=O)/C=C/n1nnnc1SC
4.808252
651
CCOC(=O)/C=C/n1ncc2c1cccc2
4.503484
652
CCOC(=O)/C=C/N1[CH]N=C[N]1
5.208259
653
CCOC(=O)/C=C/n1ccc(n1)C(F)(F)F
5.053154
654
CCOC(=O)/C=C/n1cccn1
5.015058
655
CCOC(=O)/C=C/Oc1cccnc1
5.412344
656
CCOC(=O)/C=C/Oc1ccccc1C(C)C
5.355201
657
CCOC(=O)/C=C/Oc1ccccc1C
5.287172
658
CCOC(=O)/C=C/Oc1ccc(cc1)C(=O)N
5.113019
659
CCOC(=O)/C=C/Oc1cccc(c1)N(=O)=O
4.166063
660
CCOC(=O)/C=C/Oc1cccc(c1)F
5.344316
661
CCOC(=O)/C=C/Oc1ccc(cc1)F
5.325268
662
CCOC(=O)/C=C/SC1CCCCC1
5.020501
663
CCOC(=O)/C=C/Sc1cccs1
5.200096
664
CCOC(=O)/C=C/Sc1ccc(cc1)O
5.148394
665
C/C=C/c1cc(OC)c(cc1Cl)OC
4.805531
666
CCSCCCN1[N][C]2[C@@H](C1=O)C=CC=C2
3.850411
667
c1ccc(cc1)N1[C@H]2CC[C@@H]1c1c(C2)cccc1
5.025943
668
CCC/C=C/COc1ccc(cc1)N(=O)=O
4.560628
669
O=C/C=C/CCCCCC#N
5.232749
670
COC1=C[C](C=CC1=O)C1=N[N]C(=S)S1
1.967383
671
OCC/C=C/[C@H]([Si](C)(C)C)c1ccccc1
5.989226
672
CC(/C=C/[C@H]([Si](C)(C)C)c1ccccc1)C
5.991947
673
C=CCCC[C@H](ONc1ccccc1)CO
5.532075
674
C[C@H]1Oc2c(C1)cc(cc2)F
5.333431
675
C[C@@H](Cc1cc(F)ccc1O)O
5.662689
676
NCc1ccc(cc1)N/N=C/c1ccccc1
3.910276
677
[O][N][C@@H]1/C(=N\CC(=O)O)/NC(=N)N=C1O
2.900734
678
CCOC(=O)/C=C/[C@H](OC(=O)OC)C
6.149773
679
CN1O[C@H]2[C@@H]([C@H]1c1ccco1)C(=O)N(C2=O)C
5.270845
680
OC[C@]1(C)CC=C2[C@@H]1CC(=O)CCC2(C)C
6.051812
681
OC[C@]1(C)C[C@@H]2C(=C(C)C)[C@H]1C[C@@]2(O)C=C
6.64502
682
CCC1=NN([C@@H]([C@H](O1)c1ccccc1)C)C
5.074923
683
CC[C]([N]N([C@H]([C@@H](c1ccccc1)O)C)C)O
5.04227
684
CN([CH]c1ccc(o1)C)[O]
3.787825
685
CN([CH]c1ccc(s1)C)[O]
3.659931
686
Fc1cnc2c3c1[C@]1(CO1)Cn3c(=O)cc2
4.27763
687
FC1=CC2=NC(=O)C=C[C@H]2N=C1
3.87218
688
C/C=C/CC[C@H](C(C(=O)OC)(C)C)C
6.887202
689
O=C[C@H]1Cc2ccsc2[C@](C1)(C)C=C(C)C
5.379691
690
C=CC[C@@]12[C@@H](CCC2=O)C[C@@H](CC1=O)C
5.632757
691
OC(=O)[C@H]1Cc2cc(Cl)ccc2CN1
6.051812
692
O=C([C@@H]([C@@H](c1ccccc1)O)N)OC(C)(C)C
6.087187
693
C/C(=N\CCOC[C@@H](C(=O)O)/N=C(/O)\C)/O
6.617809
694
OC(=O)[C@@H](/N=C(/O)\C)COCCC1CC1
6.851827
695
CC#CCOC[C@@H](C(=O)O)/N=C(/O)\C
6.881759
696
COCCOC[C@H](C(=O)OCC)/N=C(/O)\C
6.680395
697
COC(=O)CC(=O)C[C@H]1[C](C)N=C([N]C1=O)C
4.481715
698
Cc1ccc(cc1)N[N][N]c1ccccn1
3.902113
699
O=C1C=C/C(=C/2\CN[C@H]3[C@H](N2)NON3)/C=C1
3.553807