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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