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
⌀
1,600
ONC(=N)c1ccc(c(c1)OC)F
5.053154
1,601
COc1cccc2c1C(=O)C[C@H]([C@H]2O)O
4.819136
1,602
COc1cccc2c1C=C[C@H]1[C@@H]2OC(O1)(C)C
4.737502
1,603
ClC(C(=O)O[C@H]1CCCCC[C@H]1O)Cl
6.068139
1,604
O=C(C(C)C)O[C@H]1CCC[C@H]1O
7.284488
1,605
O=C(C(Cl)Cl)O[C@H]1CCC[C@H]1O
6.002832
1,606
BrCC(=O)O[C@@H]1CCCC[C@@H]1O
5.738881
1,607
CCCCC1=CC(=O)OC2=NN=C([C@H]12)OCC
4.713012
1,608
CCCCC1=CC(=O)OC2=NN=C([C@@H]12)C(=O)O
4.914376
1,609
CCC1=CC(=O)OC2=NN=C([C@H]12)C
5.028664
1,610
O=C1C=C[C](C(=C1)O)c1nc2c([nH]1)cc(cc2)[CH2]
1.989152
1,611
O=C1[C]([CH]O[C@@H]2[C@@H]1CCCC2)C#CC(O)(C)C
3.379654
1,612
F[C@@H]1CC[C@H]2[C@H](C1)C(=O)[C]([CH]O2)N
3.8232
1,613
N#C/C=C/c1c(C)oc2c(c1=O)cccc2
4.449061
1,614
O=C/C=C/[C@@H]1CC[C@H]2[C@H](C1)C(=O)C=CO2
5.025943
1,615
Fc1ccc(cc1)/C=C/1\Nc2c(C1=O)cccc2
3.371491
1,616
C/C(=C\C(=O)c1ccccc1O)/N1CCCC1
4.283072
1,617
CN(/C=C/C(=O)c1ccc(cc1O)C)C
4.32661
1,618
Cc1cccc(c1)/C=C/C(=O)c1ccccc1O
4.155178
1,619
CC(CNC(=O)/C(=N\[N][CH]c1ccco1)/O)C
3.99191
1,620
OC(=O)C[C@H]1[CH]N=C([N]C1=O)N1CCCC1
4.337495
1,621
OC1=NCN[C@@H]2[C@@H]1CN(C2)Cc1ccccc1
5.719833
1,622
CC1=CC(=O)N=C[C@H]1Cl
4.454504
1,623
BrC1=C[C@@H](C(=S)N=C1)N(=O)=O
2.91706
1,624
O=C1N=CC(=C[C@@H]1F)N(=O)=O
3.929324
1,625
OB([C@@H]1C=CC(=O)N=C1)O
4.938866
1,626
C/C=C/CNCc1ccco1
6.269503
1,627
OC(=N)N/N=C/C(=O)/C=C/N1CCCCC1
4.03817
1,628
OC(=N)N/N=C/C(=O)/C=C/N1CCOCC1
4.076265
1,629
OC(=N)N/N=C/C(=O)/C=C/N1CCCC1
4.010958
1,630
N#C/C=C/C(=N/NC(=N)O)/C=N/NC(=N)O
3.431356
1,631
SC(=N)N/N=C/C(=O)/C=C/C#N
4.076265
1,632
O[C@H]1CC(=N[C@@H](N1)Cl)O
6.291272
1,633
F[C@@H]1[CH]C=C2C(=C1)C(=O)[N]C(=N2)C
3.376933
1,634
[O][N][CH]c1cc2c(o1)[CH][C@@H](C=N2)Br
2.217728
1,635
ClCC(=O)/N=C\1/C=NC=CC1=O
3.085771
1,636
CC(=O)/N=C/1\C=NC=CC1=O
3.099377
1,637
O=C=C1C(=O)C=CN=C1Cl
4.261303
1,638
O=C1C=CN=C[C@@H]1C#C[Si](C)(C)C
4.381033
1,639
CO[C@H]1C=C(C=NC1=O)C(=O)O
3.842248
1,640
[O][N]/C=C/1\C=C[C@H](C(=N1)OC)OC
2.751071
1,641
CO[C@H]1C=NC=C(C1=O)N
3.684422
1,642
N[C@H]1NN[C@@H](C1)c1ccccc1F
5.287172
1,643
N[C@H]1NN[C@@H](C1)c1ccccc1C
5.676295
1,644
N[C@H](c1ccccc1)[C@@H]1[C@@H](C)NN[C@@H]1C
5.461325
1,645
CC[C@@H]1[C@H](C)N[C@H](N=C1O)c1ccc(cc1)C
6.049091
1,646
CC[C@@H]1[C@H](O)N[C@H](N=C1O)c1ccc(cc1)C
6.160658
1,647
CCCC1=N[C](C)[C@@H](C(=O)[N]1)CC
4.247697
1,648
CCCC1=NC(=O)[C@H](C(=N1)O)CCC
4.590561
1,649
CCCC1=NC(=O)[C@H](C(=N1)O)CC
4.702127
1,650
CCCC1=NC(=O)C(=C)C(=N1)O
3.744287
1,651
CCC[C@H]1C(=NC(=NC1=O)CC)O
4.604166
1,652
CCC1=NC(=O)C(=C)C(=N1)O
3.749729
1,653
C[C@@H]1C[C@H]1c1ccc(o1)/C=C/C(=N\C1CC1)/O
3.869459
1,654
Cc1ccc(c(c1)C)/C=C/C(=N\C1CC1)/O
4.187832
1,655
CCO/N=C/c1cc2OCOc2cc1N(=O)=O
3.70347
1,656
C[C@@H]1CCCN(C1)C(=O)[C@H]1C=CC=NC1=O
4.166063
1,657
OC(=N)N/N=C/c1c(Cl)nc2n1cccc2
4.078987
1,658
Oc1cccc(c1)/C=N/N1CC(=NC1=O)O
4.498042
1,659
OC1=NC(=O)N(C1)/N=C/c1cccnc1
4.593282
1,660
CO[N][C]([C@H]1NN[C@@H](C1)c1ccccc1)O
5.657247
1,661
OC(=O)CCOCCOCCCC(=O)O
7.227344
1,662
C#CCOc1ccc(cc1)C1CC1
5.714391
1,663
N[C@H]1CCN(C1)c1nccn2c1ccc2
4.677637
1,664
N[C@H]1CCN(C1)c1nccn2c1ccn2
4.680358
1,665
N[C@H]1CCN(C1)c1nccn2c1ncc2
4.751108
1,666
COCCNC(=O)c1ccc2c(n1)ccnc2
4.574234
1,667
COC(=O)C[C@@H]1COC1=O
7.357959
1,668
CN1N=C(CC1=O)CCS
5.398739
1,669
COc1cc(ccc1Cl)Nc1cnn[nH]1
5.069481
1,670
Fc1cccc(c1)Nc1cnn[nH]1
5.279009
1,671
N#Cc1cc(ccc1Cl)Nc1cnn[nH]1
4.503484
1,672
Clc1ccc(c(c1)Nc1cnn[nH]1)C
5.246355
1,673
Cc1cc(Nc2[nH]nnc2)cc(c1)Cl
5.175605
1,674
C=Cc1cc(Cl)ccc1Nc1cnn[nH]1
4.457225
1,675
Clc1cccc(c1C)Nc1cnn[nH]1
5.289893
1,676
Clc1ccc(cc1C)Nc1cnn[nH]1
5.107577
1,677
Fc1ccc(c(c1)C)Nc1cnn[nH]1
5.102135
1,678
NCc1cc(Cl)ccc1Nc1cnn[nH]1
4.838184
1,679
Clc1ccc(c(c1)F)Nc1cnn[nH]1
5.050433
1,680
Clc1ccc(cn1)Nc1cnn[nH]1
5.145673
1,681
OCc1cc(Cl)ccc1Nc1cnn[nH]1
4.884444
1,682
Clc1cc(C)c(c(c1)C)Nc1cnn[nH]1
5.113019
1,683
Clc1ccc(cc1F)Nc1cnn[nH]1
5.118462
1,684
Fc1ccc(cc1Cl)Nc1cnn[nH]1
4.993289
1,685
COc1cc(Cl)ccc1Nc1cnn[nH]1
4.881722
1,686
Clc1cccc(c1)Nc1cnn[nH]1
5.18649
1,687
CCc1cc(ccc1Cl)Nc1cnn[nH]1
5.077644
1,688
Clc1ccc(c(c1)C)Nc1cnn[nH]1
5.156557
1,689
COCc1cc(Cl)ccc1Nc1cnn[nH]1
4.90077
1,690
Brc1ccc(cc1)Nc1cnn[nH]1
5.050433
1,691
Clc1ccc(cc1)Nc1cnn[nH]1
5.06676
1,692
CCOC(=O)c1n[nH]c(c1)C1CCNCC1
5.771535
1,693
COC(=O)c1cc([nH]n1)C1CCNCC1
5.752487
1,694
C=CCc1cnccc1C#Cc1ccc(cc1)C
4.359264
1,695
OC[C@@H](C(=O)O)NC[C@@]12[CH][C]2C=CC1=O
3.8232
1,696
CN(/C=N/c1cccc(c1C#N)Cl)C
4.696685
1,697
COc1cccc2c1[C@H](O)CCO2
5.787862
1,698
Fc1cn(C)c(=O)c(c1)N(=O)=O
3.869459
1,699
Cc1c(N(=O)=O)c(F)cc(c1N(=O)=O)F
5.015058