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
⌀
800
O=C[C@@H]1CC[C@H](C(=C)C1)C/C=C/C(=O)C
5.205538
801
COC(=O)[C@@H]1CC[C@H](C(=C)C1)C/C=C/C(=O)C
5.197375
802
C=C1C[C@H]2CC[C@@H]1C[C@H](C2=O)O
5.695343
803
C=C1C[C@H]2CC[C@@H]1CCC12OCCO1
7.031422
804
CN([C@@H]1[C@H](O)[C@@H](O)C(=O)OC1(C)C)C
6.729376
805
CC([C@@H]1CCC(=N1)O)(O[Si](C)(C)C)C
7.477689
806
C[C@]12C=C[C@](O1)(c1c2cccc1)c1ccccc1
5.396018
807
O[C@H]1CC=C[C@@H](C1)CC(=O)OC(C)(C)C
6.887202
808
C=CC[C@@H](C[C@H](CC(=O)OC(C)(C)C)C=C)O
6.457262
809
C=C[C@H](CC(=O)OC(C)(C)C)CC=O
6.185148
810
NC[C@@H]1C=CC2=C([CH]1)C(=O)[N]C(=N2)C
3.53748
811
O=C1C=C[C@@H]2C=C[C@H]1C[C@@H]2OCc1ccccc1
4.810973
812
C/C(=C/C(=O)OC)/CCCCCl
5.970178
813
CCOC(=O)/C=C/[C@]1(O)C[C@@H]2O[C@H]1C=C2
5.553844
814
c1ccc(cc1)C1=CC[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
4.985126
815
C/C=C(\C(=O)O)/Oc1cccc(c1O)C(=O)O
4.500763
816
CNC[C@H]([C@H]([C@H](C=C)O)O)O
7.325305
817
CCO/C=C/C(=O)P(=O)(OCC)OCC
4.538859
818
CNC[C@H]([C@H](C=C)O)O
5.621872
819
COc1cccc2c1[C@@H]1C[C@]([C@@H]2O)(OC1=O)C
5.575613
820
CCO/C(=C(\P(=O)(OCC)OCC)/C)/O
6.318484
821
C[C@H](c1ccc(cc1)CC(C)C)C(=O)/C=N/O
4.375591
822
COC(=O)[C@@H](Cc1[nH]cnc1)NCC1CC1
6.163379
823
C[C@@H]1O[C@H]2CC=C[C@@H](C1)N2C(=O)OC(C)(C)C
6.870875
824
C=C[C@H](/N=C(/OC(C)(C)C)\O)C[C@H](O)C
7.142989
825
CC[C@@H]1[C@@H](CO)[C@@H]2[C@H]1C=CC=C2
4.879001
826
C=C[C@@H]1C[C@H](ON1C(=O)OC(C)(C)C)C
6.528011
827
C[C@H](CC=C=C)O[N][C](OC(C)(C)C)O
6.544338
828
CO/N=C(\c1ccc(cc1)/N=C(/O)\C)/C
4.753829
829
CCOC(=O)C1=C(CC)C=CC=CC=C1
4.313005
830
CO/N=C/1\CC[C@H](c2c1cccc2)C
4.884444
831
CO[C@@H]([C@@H](c1ccco1)O)C(=O)OC
5.964736
832
CO[C@@H]([C@@H](/C=C/c1ccccc1)O)C(=O)OC
5.064039
833
CO[C@@H](C(=O)/C=C/c1ccccc1)C(=O)OC
4.27763
834
CCCC(=O)O[C@@H]1C[C@@]2(O[C@@]1(C)CC2)C(C)C
7.306257
835
CC(=O)O[C@@H]1C[C@@]2(O[C@@]1(C)CC2)C(C)C
7.298093
836
CCCC(=O)O[C@@H]1C[C@@]2(C)CC[C@@H]1C(O2)(C)C
6.729376
837
O=C([C@@H]1CCC[C@@H]2[C@H]1O2)OC(C)(C)C
7.246392
838
O=C([C@@H](Cc1ccc(c(c1)O)O)N)N(C)C
5.627314
839
CCC[C@H](c1ccccc1)CC(=O)OCCC
6.462704
840
CC[C@H](c1ccc(cc1)C#N)CC(=O)O
5.534796
841
CC[C@H](c1ccc(cc1)N(=O)=O)CC(=O)O
4.889886
842
OC(=O)C[C@@H](c1ccc(cc1Cl)Cl)C
5.97562
843
C[C@H](c1ccc(cc1)C#N)CC(=O)O
5.542959
844
CCC[C@H](c1cccc(c1)F)CC(=O)O
6.274945
845
CCC[C@H](c1ccc(cc1)N(=O)=O)CC(=O)O
5.020501
846
CCOP(=O)(CN[C@H](C(=N)O)C)OCC
7.635515
847
CCOP(=O)(CN[C@H](C(=O)O)C)OCC
6.359301
848
O[C@@H]1CCN([C@H]1C(=N)O)CP(=O)(O)O
6.729376
849
SC[C@H]([S@@](=O)N)NCP(=O)(O)O
6.345695
850
OC[C@@H](C(=N)O)NCP(=O)(O)O
7.322584
851
CC(C[C@@H](C(=N)O)NCP(=O)(O)O)C
7.235507
852
CC[C@H]([C@@H](C(=N)O)NCP(=O)(O)O)C
7.513063
853
SC[C@@H](C(=N)O)NCP(=O)(O)O
7.055912
854
OC(=O)[C@H](Cc1ccc(cc1)N1[N]N=C[N]1)N
5.015058
855
OC(=O)[C@H](CCCN[C@H](C(=O)O)C)N
7.104893
856
O[C@@H](C(C)C)COC(=O)c1ccccc1
5.559286
857
O[C@H](Cc1ccccc1)COC(=O)C
6.432771
858
OCC1=CC(=O)C=C([C@]21CC[C@H](C2)C(=C)C)C
4.729339
859
C[C@]12C[C@@H](CC(=O)C2=CCC[C@H]1C)C(=C)CO
5.259961
860
CCCCCCC[C@H]1O[C@@H]1COC(=O)C
7.436872
861
CC(/N=c/1\[nH]nc(s1)[C@H](C(C)C)N)C
5.360643
862
C=CCN1C[C@H]([C@H]([C@H]1CC(C)C)Cl)OC
6.065418
863
C=CCN1C[C@H]([C@H]1[C@@H](CC(C)C)Cl)OC
6.383791
864
OC(=O)CCC/C=C/C=C/C(=O)C
4.653147
865
CC[C@H](C(=O)OC[C@H]1CC[N@]2[C@@H]1CCC2)C
5.967457
866
C=C[C@@H]1CCC[C@@H]1C(=O)c1ccc(cc1)OC
4.960635
867
CCCCN1C[C@H]([C@H]([C@H]1CC(C)C)Cl)O
6.35658
868
O[C@@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C(=O)O
5.670853
869
CC[C@H]1C[C@]2(N(C1=O)Cc1c(N2)cccc1)C
5.415066
870
CCOC(=O)/C=C/C(=O)c1ccccn1
4.321168
871
CC[C@@H]1C[C@@]2(N(C1=O)c1c(N2)cccc1)C
5.104856
872
CCC/C(=C\C(=O)OCC)/[N][N]C(=N)O
3.956535
873
COC(=O)[N][N]/C(=C/C(=O)OC)/CC
4.212322
874
C[C@H](C(=O)C#C)OCc1ccccc1
4.990568
875
C[C@H]([C@H](C#C)O)OCc1ccccc1
6.517127
876
O=C(c1ccc(cc1)F)C/C=N/NC(=N)S
4.508927
877
CCC[C@@H]([C@@H](c1ccccc1)O)N(N=O)C
5.153836
878
CC[C@@H]([C@@H](c1ccccc1)O)N(N=O)C
5.232749
879
CCO/N=C/CC(=O)c1ccc(cc1)Cl
4.713012
880
CO/N=C(\c1ccc(cc1)F)/C/C=N/OC
4.99601
881
C/C=C/[C@H]1O[C@@H]2C[C@H](C)OC(=O)C2=C[C@@H]1O
5.649084
882
O/C(=N/[C@@H]1C=C[C@H]2[C@@H]1N=C(O2)O)/OC(C)(C)C
6.54978
883
c1ccc(cc1)C[C@@H]1CN=C(O1)c1ccccc1
5.338874
884
CCO/N=C/CC(=O)c1ccc(cc1)F
4.846348
885
C#CC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C
4.808252
886
CCOC(=O)/C=C/C(=O)c1ncccc1O
4.255861
887
CC#CC/C=C/CCCCC(=O)O
6.838221
888
CC[C@H]([C@@H]1C[C@@H]2[C@H]([C@@H]1C#CC)O2)O
7.956609
889
CC[C@H]([C@@H]1CC=C[C@@H]1C#CC)O
6.949788
890
CON(C(=O)[C@@H]1CC=C[C@@H]1C#CC)C
6.778356
891
OC[C@H]1C=CC[C@H]1C(=O)N(OC)C
6.634136
892
O=C1OC[C@@H](C1)/C=C/c1ccccc1
5.039549
893
C/C=C/C=C/[C@@H]([C@H]1[C@H](O)C[C@H](OC1=O)C)O
5.28173
894
O=C1C[C@H]2[C@@H](O1)CC1=C(C2)CCCC1
6.642299
895
C[C@H](C1(OCCO1)C#C)OCc1ccccc1
6.492636
896
CC[C@H](c1ccc(cc1)F)/C=C/C(=O)OC
5.436835
897
CC[C@@]1(C)O[C@@H]1c1ccc(cc1)S(=O)(=O)C
5.850448
898
CC/C(=C\c1ccc(cc1)SC)/CO
4.655868
899
FC[C@@H](c1ccc(cc1)C#N)/N=C(\COC)/O
5.59194