A | B | C | D | E | F | |
---|---|---|---|---|---|---|
1 | Canonical_Isomeric_SMILES(sources: PubChem_ChEMBL_and_EMBL-EBI) | CHEMBL_synonyms_PubChem_SID | Label: 0-Inactive 1-Active | |||
2 | C1CSCN(C1=O)CCCNC2=C3C=CC(=CC3=NC=C2)Cl | CHEMBL219517 | 0 | |||
3 | CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O | CHEMBL380797 | 0 | |||
4 | C1=CC=C(C(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3)Br | CHEMBL591362 | 0 | |||
5 | C[C@@]1(CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2(C1)O)(C)C)O)C)C=C | CHEMBL465546 | 0 | |||
6 | CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)C6=CC=C(C=C6)C=C | CHEMBL2377306 | 0 | |||
7 | CCN(CC)CCCCSC1=C2C=CC(=CC2=NC=C1)Cl | CHEMBL341638 | 0 | |||
8 | C[C@H]1CCC[C@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O | CHEMBL1094695 | 0 | |||
9 | C1CC2=C(C3=C(C=C2O)O[C@]4([C@]3(C(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O)O[C@@H]1C7=CC=C(C=C7)O | CHEMBL3121245 | 0 | |||
10 | CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3 | CHEMBL1761032 | 0 | |||
11 | CC(C)N1C2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+] | CHEMBL2218894 | 0 | |||
12 | C[C@H]1[C@H](C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)O)C4=C5[C@@H]([C@@H](OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)O)O)O | CHEMBL251233 | 0 | |||
13 | C1[C@@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=CC(=C4)N.Cl | CHEMBL557845 | 0 | |||
14 | C1CN=C(N1)NC2=CC=C(C=C2)C(=O)C3=CC=CC=C3.Cl | CHEMBL537246 | 0 | |||
15 | CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC(=CC=C2)C(F)(F)F | CHEMBL1215383 | 0 | |||
16 | CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC | CHEMBL1503 | 0 | |||
17 | C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N | CHEMBL585 | 0 | |||
18 | CC1(CCC2=C(O1)C=CC(=C2OC)[C@@]3(COC4=C(C3=O)C(=CC5=C4CCC(O5)(C)C)O)O)C | CHEMBL557703 | 0 | |||
19 | C1CSC(=O)N1CC2=CC=C(C=C2)OC3=CC=CC=C3 | CHEMBL234545 | 0 | |||
20 | C1CCN(CC1)CCCCN(CC#N)C(=O)OCC2=CC=CC=C2 | CHEMBL1091473 | 0 | |||
21 | CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3 | CHEMBL280074 | 0 | |||
22 | C1CCN(CC1)C23CC(C(C(C2)C4=CC=CC=C4)C(=O)C3)C5=CC=CC=C5 | CHEMBL216723 | 0 | |||
23 | C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | CHEMBL464825 | 0 | |||
24 | CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2[C@@H](C4=CC5=C(C=C34)OCO5)O)O | CHEMBL1172881 | 0 | |||
25 | CC1(CCC2=C(O1)C3=CC=CC=C3C4=NC5=CC=CC=C5N=C24)C | CHEMBL14910 | 0 | |||
26 | C1CS(=O)(=O)C(=O)N1CC2=CC=CC=C2 | CHEMBL233867 | 0 | |||
27 | CC1=NC=CN1CCOC2=C(C=C(C=C2)/C=C\3/C(=O)/C(=C/C4=CC(=C(C=C4)OCCN5C(=NC=C5)C)OC)/CC3)OC | CHEMBL2315383 | 0 | |||
28 | C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=CC=C(C=C3)O | CHEMBL137938 | 0 | |||
29 | CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C(=C2)CC(C(=C)C)O)O)O)O)C | CHEMBL1169613 | 0 | |||
30 | COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)F)F)OC | CHEMBL144875 | 0 | |||
31 | C1CCC(C1)N2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5 | CHEMBL47940 | 0 | |||
32 | C=CCOC[C@@H]1CC2=C([C@@H]3N1C(=O)CCC3)N(C4=CC=CC=C24)CC5=CC=CC=C5 | CHEMBL1950991 | 0 | |||
33 | CCC1=CC(=O)N(C(=N1)SC(C)C(=O)NC2=CC=C(C=C2)F)C | CHEMBL601337 | 0 | |||
34 | CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F | CHEMBL1215384 | 0 | |||
35 | COC1=C(C(=O)C1=O)N(CCC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 | CHEMBL3218335 | 0 | |||
36 | COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-])OC)OC | CHEMBL141111 | 0 | |||
37 | CCOC1=C(C=CC(=C1)C=C2C(=O)OC(OC2=O)(C)C)O | CHEMBL1214102 | 0 | |||
38 | COC1=CC=C(C=C1)CCC(CN2C=CN=C2)O.Cl | CHEMBL535611 | 0 | |||
39 | C1CN(CCN1CCN2C3C4C5CC6C4C2(C7C6C5C73)O)CC8=CC=CC=C8 | CHEMBL3758822 | 0 | |||
40 | C1=CC=C2C(=C1)C=CC(=N2)/C=C/C=O | CHEMBL538157 | 0 | |||
41 | CC(C)C1=NC=C(N1)CCN | CHEMBL295594 | 0 | |||
42 | CC(C)C[C@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N | CHEMBL576676 | 0 | |||
43 | CN1/C(=C\C2=CC=CC=C2)/C(=O)N/C(=C\C3=CC=CC=C3)/C1=O | CHEMBL3633234 | 0 | |||
44 | CC1=C(C=C(C=C1)N=C2C(=C(CS2)O)C(=O)NC3CC3)C | CHEMBL2431486 | 0 | |||
45 | C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NC2=[N+](C3=CC(=C(C=C3[N+](=C2C#N)[O-])Cl)Cl)[O-] | CHEMBL1807203 | 0 | |||
46 | CC1=CC(=C2C(=NC(=NC2=C1)NC3=NC(=CC(=N3)C)C)C)C | CHEMBL1652425 | 0 | |||
47 | CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CC=CC(=C2)CN)CC3=CC=CC=C3 | CHEMBL1917517 | 0 | |||
48 | C1=CC=C(C=C1)C[C@@H](/C=C/S(=O)(=O)C2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)OCC4=CC=CC=C4 | CHEMBL488491 | 0 | |||
49 | CN1C2=C(C=CC(=C2)OC)C=C3C1=NC4=CC=CC=C43 | CHEMBL1213462 | 0 | |||
50 | C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=CC=C3)N4C=C(N=N4)C5=CC=CC=C5 | CHEMBL1807749 | 0 | |||
51 | COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=C(C=C(C=C3OC)OC)OC)/N2 | CHEMBL1213929 | 0 | |||
52 | C[C@H](C[C@H]([C@@H](C(=C)C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)O)C)C)C | CHEMBL1078341 | 0 | |||
53 | C1CCC(CC1)C[C@@H]2[C@H]3[C@H](O3)COO2 | CHEMBL53427 | 0 | |||
54 | COC1=C(C=C(C=N1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N)Cl | CHEMBL2041989 | 0 | |||
55 | C1[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=C(S1)C=CC4=CC=CC=C43)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7 | CHEMBL3338908 | 0 | |||
56 | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O | CHEMBL36327 | 0 | |||
57 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=N3)COC4=C(C=C(C=C4)/C=C/C(=O)C)OC | CHEMBL1290774 | 0 | |||
58 | CCOP(=O)(NC(C)C)OC1=CC2=CC=CC=C2C=C1 | CHEMBL1835176 | 0 | |||
59 | C1=CC2=C(C=CN=C2C=C1Cl)NC(=S)NCCN | CHEMBL249080 | 0 | |||
60 | COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)Br)OC)OC | CHEMBL1290360 | 0 | |||
61 | CC1=NC(=NC2=CC=CC=C12)N=C(N)N | CHEMBL602365 | 0 | |||
62 | CC(CCCN1CCCC1)NC2=C3C=CC(=CC3=NC=C2)Cl | CHEMBL448594 | 0 | |||
63 | CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F | CHEMBL342010 | 0 | |||
64 | COC1=C(C=C(C=C1)C(N)P(=O)(O)O)O | CHEMBL1673061 | 0 | |||
65 | C1[C@H]([C@H](N(CO1)CC2=CC=CC=C2)C3=CC=CC=C3Br)OCC4=CC=CC=C4 | CHEMBL498036 | 0 | |||
66 | C1CC1CNCC(COCC2=CC=CC=C2)O | CHEMBL437925 | 0 | |||
67 | CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC | CHEMBL240418 | 0 | |||
68 | COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=C(C=C(C=C2)F)F)OCC#C | CHEMBL1290201 | 0 | |||
69 | C1=CC=C(C=C1)CC[C@@H](/C=C/S(=O)(=O)C2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)OCC4=CC=CC=C4 | CHEMBL527655 | 0 | |||
70 | CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)C6=CC=C(C=C6)Br | CHEMBL2377298 | 0 | |||
71 | C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCC4=CC=C(C=C4)O)O)O)O | CHEMBL2207699 | 0 | |||
72 | CC(C)N=C(N)/N=C(\N)/NC1=CC(=C(C=C1)Cl)Cl | CHEMBL1213553 | 0 | |||
73 | CC1=C2C(=NC3=CC=CC=C13)C4=CC=CC=C4N2 | CHEMBL173684 | 0 | |||
74 | CCOP(=O)(NC(C)C)OC1=C(C=C(C=C1)C)Cl | CHEMBL1835172 | 0 | |||
75 | C/C/1=C\C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC[C@]3([C@@H](O3)CC1)C)C | CHEMBL1099121 | 0 | |||
76 | C1=CC=C(C=C1)C(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N | CHEMBL3133768 | 0 | |||
77 | C1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl | CHEMBL551727 | 0 | |||
78 | CCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H]([C@@H](C)CC)C(=O)O | CHEMBL521892 | 0 | |||
79 | C1C(C(OC1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F | CHEMBL197951 | 0 | |||
80 | C1=CC=C2C(=C1)/C(=C\C3=CC=C(C=C3)C(F)(F)F)/C(=O)N2 | CHEMBL337993 | 0 | |||
81 | C1=CC=C2C=C(C=CC2=C1)/C=C/C(=O)C3=C(C=C(C=C3)O)O | CHEMBL140765 | 0 | |||
82 | C1=CC2=C(C=CN=C2C=C1Cl)NCCN3C(=CN=N3)CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O | CHEMBL2337377 | 0 | |||
83 | C1=CC=C(C=C1)C(C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)N4C=CN=C4 | CHEMBL1761023 | 0 | |||
84 | COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F | CHEMBL337311 | 0 | |||
85 | CCCC1=CC=C(C=C1)NCC2=CC=C(C=C2)C3OOC(OO3)C4=CC=C(C=C4)C | CHEMBL1796539 | 0 | |||
86 | COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2 | CHEMBL218331 | 0 | |||
87 | CC1(C=CC2=C(O1)C=CC3=C(C(=CC(=C32)OC)C(=O)O)O)C | CHEMBL2071294 | 0 | |||
88 | C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C | CHEMBL502427 | 0 | |||
89 | CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C | CHEMBL408 | 0 | |||
90 | CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=C(C=C3)C(F)(F)F | CHEMBL1213814 | 0 | |||
91 | CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NS(=O)(=O)C)C(=O)C4=CC=CC=C4 | CHEMBL594742 | 0 | |||
92 | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O | CHEMBL3318021 | 0 | |||
93 | CCCCCCSS(=O)CCCCCC | CHEMBL1224171 | 0 | |||
94 | C1COCCN1C2=CN=C3C=CC(=CC3=N2)C4=CC(=CC=C4)S(=O)(=O)N | CHEMBL580443 | 0 | |||
95 | CCCCCC[C@H]1[C@@H]2C[C@H]3[C@H](C=C([C@H]4[C@@H]3[C@@H]2[C@@H]1C=C4)C(=O)O)O | CHEMBL2334425 | 0 | |||
96 | C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3 | CHEMBL75773 | 0 | |||
97 | C1=CC=C(C=C1)C[C@H](C(=O)NC2=NC=CS2)N | CHEMBL2261399 | 0 | |||
98 | C/C/1=C\C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC[C@]3([C@@H](O3)[C@H](C1)OC(=O)C)C)C | CHEMBL1095333 | 0 | |||
99 | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCC(CCN4C=CC(=O)NC4=O)CO | CHEMBL378101 | 0 | |||
100 | C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=C(C=C(C=C3)Cl)Cl | CHEMBL218630 | 0 |