idx
int64 0
3.75M
| smiles
stringlengths 1
142
| homolumogap
float64 0.38
47
⌀ |
|---|---|---|
0
|
O=C1[N]c2ccncc2[CH][C@@H]1c1ccc(cc1)C
| 3.047675
|
1
|
COc1cc(OC)ccc1/C=C/N(C(=O)C)C
| 4.410966
|
2
|
C=CCN(C(=O)C)/C=C/c1ccccc1C
| 4.639541
|
3
|
C=CCN(C(=O)C)/C=C/c1ccccc1F
| 4.4926
|
4
|
C=CCN(C(=O)C)/C=C/c1ccccc1Cl
| 4.61233
|
5
|
CCN(C(=O)C)/C=C/c1ccccc1Cl
| 4.478994
|
6
|
COC(=O)CC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC
| 7.102171
|
7
|
CN[C@H](N/N=C(\c1ccccn1)/C)S
| 4.242255
|
8
|
N[C@H](N/N=C(\c1ccccn1)/C)S
| 4.280351
|
9
|
O=C1C=C[C](C(=C1)N)C1=N[N]C(=S)N1N
| 1.95922
|
10
|
CCCN1[C@@H](Cl)[C@@H](N(=O)=O)C(=NC1=O)O
| 4.174226
|
11
|
C[C@@H]1C[C@@H](C(=C)C)c2c([C@@H]1C)cc(c(c2)C)O
| 5.776977
|
12
|
CC1=N[N][C@@H]2[C]1C(=O)N(c1c2cccn1)O
| 3.684422
|
13
|
O/C(=C/C(=O)C)/C/C(=C\C(=O)C)/O
| 4.936145
|
14
|
OC(=O)/C=N/NOCc1ccncc1
| 5.093971
|
15
|
OC[C@@H]1C[C@H](NN=C1O)c1ccccc1
| 5.006895
|
16
|
O=Cc1ccc(cc1)/C=N/N1CCCCC1
| 3.755171
|
17
|
OC[C@]1(C#C)C=C[C@@H](C1)N1CCC(=NC1=O)O
| 5.676295
|
18
|
OC[C@]1(C#C)C=C[C@@H](C1)N[C@@H]1CCN=C(N1)O
| 5.71167
|
19
|
C[C@H](OC(=O)/C=C/c1ccc(c(c1)O)O)O
| 4.144294
|
20
|
OCCCOC(=O)/C=C/c1ccc(c(c1)O)O
| 4.100756
|
21
|
O[C@@H]1CCN(C[C@H]1O)[C@H](c1ccccc1)C
| 5.994668
|
22
|
OCCN1CC[C@H]([C@@H](C1)O)O
| 7.86409
|
23
|
CCCCN1CC[C@H]([C@@H](C1)O)O
| 7.57565
|
24
|
CCCN1CC[C@H]([C@@H](C1)O)O
| 7.613746
|
25
|
CC[C@H](SC(=N)N/N=C/c1ccncc1)C
| 4.443619
|
26
|
Fc1ccc(cc1)NC[C@H]1N=NC(=N1)S
| 2.955156
|
27
|
S=C1[N]C2=N[C]3[C@H](N2N1)C=CC=C3
| 2.397323
|
28
|
OC[C@]1(C)C[C@H](C=C1C)N1CCC(=NC1=O)O
| 5.567449
|
29
|
OC[C@]1(C)C[C@H](C=C1C)N1[CH]C=C(N=C1O)[NH]
| 5.137509
|
30
|
NN1CCN(CC1)N/C=C/1\C=CC(=O)C(=C1)O
| 3.447682
|
31
|
C/C(=C\c1ccccc1)/[C@H]1N=C(N=C1O)S
| 5.134788
|
32
|
OC1=NC(=N[C@@H]1/C=C/c1ccccc1)S
| 4.944309
|
33
|
CN(c1ccccc1)/N=C/c1cscc1
| 4.63682
|
34
|
CN(N[CH]C1=C(C)[N]c2c1cccc2)C
| 4.225928
|
35
|
CC(=O)SC[C@@H](C(=N)O)N
| 5.589218
|
36
|
CC[C@H]1CC=C(C(=O)C1)c1ccccc1
| 4.786483
|
37
|
CC[C@@H]1C[C@@H](O)[C@@H](C(=O)C1)c1ccccc1
| 5.825958
|
38
|
CCCCC[C@@H]1C[C@@H](O)CC(=O)C1
| 6.027322
|
39
|
CC[C@H](CC(OC)OC)/C=C/c1ccccc1
| 5.099414
|
40
|
O1CCN(CC1)/N=C/C#CC1=CCCCC1
| 4.220486
|
41
|
O=CC[C@@H](C(=C)C)/C=C/CC(=O)OC
| 5.991947
|
42
|
CC(=O)CCCCC[C@@H]([C@@H]([C@H](O)C)O)O
| 6.337532
|
43
|
COC(C[C@@H](C(=C)C)CC=O)OC
| 5.962014
|
44
|
COC(=O)C[C@H](C(=C)C)CC(OC)OC
| 6.759308
|
45
|
C=CCCCCCC[C@@H]([C@@H]([C@H](O)C)O)O
| 7.586534
|
46
|
ClC[C@@H]1[C@H]2CC[C@@H]([C@@H]1CCl)C2
| 7.929398
|
47
|
CC1=CC(=O)[C@@H]2[C@@H]([C@@H]1OC(=O)CCl)O2
| 4.982405
|
48
|
COCO[C@H](C1=C[C@@H](C[C@H]1OCOC)O)C
| 6.748423
|
49
|
COCO[C@@H](C(=C)[C@@H](CCO)O)C
| 7.19469
|
50
|
C[C@H](C(=C)[C@H]1O[C@@H]1CO)OCOC
| 6.778356
|
51
|
C[C@H](C(=C)/C=C/CO)OCOC
| 5.518469
|
52
|
C[C@H](C(=C)CO)OCOC
| 7.232786
|
53
|
O[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]1c1ccccc1)C
| 6.353858
|
54
|
C=CC1=C(C)CC[C@H]2[C@@]1(C)CCCC2(C)C
| 5.825958
|
55
|
COC(=O)/C=C/C[C@@H]1CC[CH]N1[O]
| 4.669474
|
56
|
COC(=O)/C=C/C[C@@H]1CC[CH][N]1
| 6.035485
|
57
|
OC[C@H]1OC(O[C@@H]1[C@@H](OC(=O)C)C)(C)C
| 7.09945
|
58
|
CC(=O)OC[C@H]1OC(O[C@@H]1[C@@H](O)C)(C)C
| 6.95523
|
59
|
C/C=C\1/OCCN1C
| 6.479031
|
60
|
CC([C@@H](c1ccccc1)SC(C)(C)C)(C)C
| 5.654526
|
61
|
F[C@@H]1CCO[C@H]1N1C[C@@H](C)C(=NC1=O)O
| 5.790583
|
62
|
SC1=N[C@@H]2[C@H](S1)Cc1c2cccc1
| 5.948409
|
63
|
CC[C@@H](c1ccccc1)SC(C)(C)C
| 5.583776
|
64
|
N#CC([C@@H]1C([C@@]1(O)c1ccccc1)(C)C)C#N
| 6.462704
|
65
|
CN(c1ccc(cc1)/C=C/c1cnco1)C
| 3.692585
|
66
|
CCOC(=O)[C@H]([C@@H]1CC[C@H](O1)C)C
| 6.966115
|
67
|
CCOC(=S)C[C@@H]1CC[C@H](O1)C
| 4.726618
|
68
|
CC[C@@H]([C@@H]1O[C@](C)(O)CC[C@H]1C)C=C
| 7.322584
|
69
|
CC[C@H]1C=CC(=O)O[C@H]1[C@H](CCC(=O)C)C
| 5.276288
|
70
|
CN([N][C]1[C@@H]2CC[C@H](C1(C)C)O2)C
| 5.477652
|
71
|
O=C1[C]([CH]N[C@H]2N1NNN2)Cc1ccccc1
| 5.189211
|
72
|
CCOC(=O)/C(=C/CC[C@H](O)C)/C
| 5.948409
|
73
|
O[C@H]1C=C[C@]23[C@H](C1)C[C@H](CC2)C(=C)C3
| 6.723933
|
74
|
C[C@H](C#N)/C=C/OCc1ccccc1
| 5.779698
|
75
|
O=C1N2NNN[C@@H]2NC(=C1C)c1ccccc1
| 4.525253
|
76
|
CC(=O)O[C@@H]1C[C@H](C=CC1=O)Cc1ccco1
| 4.522532
|
77
|
OC[C@@H]1O[C@@H](C)c2c(C1)c(OC)ccc2OC
| 5.434114
|
78
|
COc1ccc(cc1C[C@@H]1CO[C@@H](O1)C)OC
| 5.273566
|
79
|
CCOC(=O)C[C@]12C[C@@H]3C[C@H](C1)C[C@](O2)(C3)O
| 6.707606
|
80
|
CCCCCC(=O)/C=C/CC/C=C/C(=O)C
| 4.97152
|
81
|
CN[C@H](CN1CCC[C@H]1CO)CC(C)C
| 7.461362
|
82
|
N#C/C(=C\c1ccccc1)/CN1N[N]N=C1[NH]
| 3.951093
|
83
|
Cc1ccc(c(c1)C1=NCCCN1)O
| 4.726618
|
84
|
COc1cc2c(cc1OC)OC[C@H](C2=C)O
| 4.691243
|
85
|
C=C[C@@H](COc1ccc(c(c1)OC)OC)O
| 5.436835
|
86
|
N#C/C=C(\C1=CCCCC1)/N1CCOCC1
| 5.099414
|
87
|
CCCCCC(=O)/C=C/CCC=O
| 5.104856
|
88
|
O/C(=N/C1=CC(=O)[C@@H]2[C@@H]([C@@H]1O)O2)/OCC=C
| 4.726618
|
89
|
C[C@@H](C1=CC(=O)C[C@H]1O)O
| 5.129346
|
90
|
C[C@H](CC(C)C)/C=C/N(=O)=O
| 5.469488
|
91
|
CCC[C@H](/C=C/N(=O)=O)C
| 5.469488
|
92
|
CC([C@]12OCCO[C@H]2CC(=O)C=C1)C
| 5.083087
|
93
|
CC[C@]12OCCO[C@H]2CC(=O)C=C1
| 5.096692
|
94
|
C[C@@H](C[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)N
| 7.597419
|
95
|
CO/N=C(\C[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)/C
| 6.66951
|
96
|
CN1CCN2[C@H](C1)CCOc1c2cccc1
| 5.396018
|
97
|
Nc1ccc2c(c1)N1CCNC[C@@H]1CCO2
| 5.137509
|
98
|
Cc1ccc2c(c1)OCC[C@H]1N2CCNC1
| 5.423229
|
99
|
CO[C@@H]1C(=O)C=CN=C1Br
| 4.11164
|
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