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
⌀
700
CN[C@H]1NN[C@@H]([C@H]1/C(=N\c1ccccc1)/O)N
5.602824
701
c1ccc(cc1)/C=C/c1ccc2n(c1)cnn2
4.043612
702
N#C/C(=C/1\NCCN1Cc1ccco1)/N(=O)=O
4.715733
703
C[C@@H]1CC(=O)[C@@H]2[C@H]1S(=O)(=O)CC2
5.904871
704
Clc1ccc2c(c1)cc([nH]2)C1=N[C@@H](NO1)C
4.563349
705
Fc1ccc2c(c1)cc([nH]2)C1=N[C@@H](NO1)C
4.54158
706
COc1ccc2c(c1)cc([nH]2)C1=N[C@@H](NO1)C
4.329331
707
C=C[C@@H](N[S@](=O)C(C)(C)C)CC=C
6.125283
708
C=CC[C@H](N[S@](=O)C(C)(C)C)/C=C/C
6.147052
709
C[C@@H]1NOC(=N1)c1cc2c([nH]1)cccc2
4.536138
710
N[C@@H]1NOC(=N1)c1cc2c([nH]1)cccc2
4.519811
711
C/C(=N/Oc1ccccc1)/CC(=O)C
4.97152
712
CCCCCO/N=C/1\C[C@H](C)CC[C@H]1C(C)C
6.522569
713
C[C@@H]1CC[C@H](/C(=N/OCC=C(C)C)/C1)C(C)C
6.479031
714
C#CCO/N=C/1\C[C@H](C)CC[C@H]1C(C)C
6.552502
715
C=CCO/N=C/1\C[C@H](C)CC[C@H]1C(C)C
6.517127
716
CCO/N=C/1\C[C@H](C)CC[C@H]1C(C)C
6.536175
717
Fc1ccc(cc1)/C=C/C(=O)c1occc1O
4.179669
718
O=C(c1occc1O)/C=C/c1ccco1
3.945651
719
N#Cc1cccc(c1)/C=C/C(=O)c1occc1O
4.068102
720
O=C(c1occc1O)/C=C/c1ccccn1
4.108919
721
O=C(c1occc1O)/C=C/c1ccccc1
4.20688
722
Fc1ccc2c(c1)N1CCC[C@H]1C(=N2)O
4.666753
723
O=C1OC[C@]2([C@H](C1)CC(C2)(C)C)C
7.322584
724
O=C1OC[C@@]2(C(=C1)CC(C2)(C)C)C
5.850448
725
CC(=O)OC[C@@]1(C)CC(CC1=O)(C)C
5.97562
726
CC(=O)C[C@@H](c1ccc(cc1)F)N1[N]C=N[CH]1
5.981062
727
COC(=O)C[C@H]1CC=C[C@@H](O1)c1ccccc1
6.372906
728
ClCC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C
6.576992
729
O[C@@H](/C(=C/c1ccccc1)/C)CN(=O)=O
4.430013
730
COC(=O)C[C@@H](C/C=C/[Si](C)(C)C)O
6.66951
731
ClC[C@H](C/C=C/[Si](C)(C)C)O
6.876317
732
CO/N=C(\c1ccc(cc1)OC)/CCC=C
5.21098
733
CC1=C[C@H](CC)C(=O)O[C@H]1CC#N
6.8355
734
C/C(=C\CC[C@@H](C=C)C)/[C@@H](CC#N)O
6.85999
735
O[C@H]([C@H]1OC1)CO[Si](C(C)(C)C)(C)C
8.69948
736
OCCC/C=C/c1cnc(cn1)/N=C(/O)\C
4.269466
737
CN[C@H]1NCN[C](C1)[C]1C=CC(=O)C=C1C
3.575576
738
COC(=O)[C]1[N]N(C2=CC(=O)C=C[C@@H]12)C
4.000074
739
OC[C@H]1O[C@@H]([C@@]([C@@H]1O)(C)OC)OC
8.65322
740
Cl[C@H]1C=N/C(=C\2/C=CC=CC2=O)/C=N1
2.86808
741
OC1=N[C@H](N)N[C@H](C1)c1ccccc1C(=O)O
4.487157
742
O=CC1=CC(=O)N=C2[C@@H]1C(=CC=C2Cl)OC
3.300741
743
COC1=CC=C(C2=NC(=O)C=C([C@@H]12)C)Cl
3.687143
744
CCC/C(=C(\C(=O)OCC)/C#N)/Cl
5.205538
745
CO[C@H]1C(=C[CH]C2=C1N=C[N]C2=O)OC
2.998695
746
O=C1N[CH][N][C@@H]2C1=Nc1c2ccnc1
4.438177
747
N[C@H]1NN[C@@H](C1)c1ccc(nc1)C(F)(F)F
4.677637
748
N#Cc1ccn2c1C(=O)NCN2
5.175605
749
C/C(=C\c1noc(c1)C)/N(=O)=O
4.585118
750
FC(/C=C/C(=O)O)F
5.853169
751
OC[C@H]1CNCCN1Cc1cccc(c1)Cl
5.40146
752
O=C1N=C([C@](O1)(C)c1ccc(c(c1)C)Cl)O
5.877659
753
COC(=O)C[C@H]1OC(OC1(C)C)(C)C
6.726654
754
CC[C@@H]1CN(CC[C@H]1NN)C(=O)OC
7.834158
755
CSCC/C=C(\C(C)C)/C=O
4.761992
756
CCOC(=O)/C=C/c1ccncc1Cl
4.715733
757
OB([C@@H]1CCN(CC1)C(=O)[C@@H]1CCCN1)O
6.813731
758
CCC[C@@](CCc1ccccc1)(O)C
6.514406
759
CCC[C@@](C1CCCCC1)(O)C
8.753903
760
O/C(=N/C(C)(C)C)/C=C/C(=N)O
4.634099
761
C/C=C/OC/C=C/c1ccco1
4.895328
762
C=CCO[C@@]12CC[C@@H]([C@@H](C1)O)C(=O)C2
5.904871
763
C=CCN1CCC[C@H]([C@H]1C=C)O
5.834121
764
C=CCN1CCC[C@H]1[C@@H](C=C)O
6.28583
765
OCP(C(CC(C)(C)C)(C)C)C
7.012374
766
OC/C=C/c1c(Cl)cc(cc1Cl)Cl
5.18649
767
C#C[C@@H]1CN(C[C@@H]1O)C(=O)OC(C)(C)C
7.616467
768
C=CC[C@@H](c1ccc(o1)N(=O)=O)O
4.484436
769
O[C@H]1CCOC(=O)CC/C=C\C=C\C1
5.877659
770
CCSC(=O)C[C@H](C[C@H](CC(C)C)C)C
6.304878
771
CCSC(=O)/C=C/C[C@H](CC(C)C)C
5.268124
772
CCSC(=O)C/C=C/[C@H](CC(C)C)C
6.103514
773
CCSC(=O)/C=C/C=C/CC(C)C
4.449061
774
CC/C=C/C[C@@H]1CC(=O)C[C@@H]1CCCC(=O)O
5.948409
775
Nc1cccc(c1)/C=C\1/SC(=S)N=C1O
3.006858
776
C[C@H]1OC(=C[C@H]2[C@H]1CCCC2)O[Si](C)(C)C
6.90625
777
COc1ccccc1/C=C/Cc1ccccc1
4.870838
778
CS/C(=C\C(F)(F)F)/[S@](=O)C
4.881722
779
C[C]1[CH]CC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C(=O)O
5.044991
780
O=C/C/1=C\[C@H]2[C@H](C2(C)C)C[C@H]([C]([CH]CC1)C)O
4.642262
781
CCC/C(=C\CCC)/c1ccncc1OC
5.232749
782
OC[C@H](C(=O)[C@@H]1CC[C@H](N1)C(=O)O)N
5.23547
783
N1CCC(CC1)[C@H]1NN[C@@H](C1)c1ccncc1
5.287172
784
C=CCCCCCC/C=C/C[C@@H]([C@H](N)C)O
6.914413
785
C/C/1=C\CC(C)(C)/C=C/C(=O)[C@@H]([C@@H](CC1)N)C
5.107577
786
OC[C@H](Cc1cn(c2c1cccc2)OO)N
4.693964
787
COc1ccccc1/C=C/C(=O)C(=O)O
3.75245
788
CCCC(=O)/C(=C\OP(=O)(O)O)/O
4.78104
789
NCCCC[C@H](B(OCC)OCC)N
7.259998
790
O[C@@H]1C[C@H](O[C@@H]1C)N1CCC(=NC1=O)O
5.768814
791
CC(/N=C(\[C@@H](Cc1ccc(c(c1)O)O)N)/O)C
5.624593
792
CC/N=C(\[C@@H](Cc1ccc(c(c1)O)O)N)/O
5.594661
793
C/N=C(\[C@@H](Cc1ccc(c(c1)O)O)N)/O
5.624593
794
O=C1O[C@@H]2[C@H]1CO[C@@H]2CCc1ccccc1
6.462704
795
c1ccc(cc1)/C=C/C1=Cc2c(OC1)cccc2
3.499384
796
CCCCC/C=C/C=C/C(=N\C1CCCC1)/O
4.576955
797
O=C1C=C[C@@H]2[C@@H](C1)CC(=O)O2
5.004174
798
O[C@H]1CC=C[C@@H](C1)CC(=O)O
6.928019
799
O/N=C/c1ccccc1/N=C(\OC(C)(C)C)/O
4.718454