smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CSCC3=CC(=C(C=C3)Cl)Cl
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=C(C(=CC=C3)Cl)Cl
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=N[NH]3
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[NH]C(=C3)[N](=O)=O
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=C(ON=C3C)C)=O
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2711CB7F10EE6C4A_F0B9030839F023F1_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=C(SC=C3)[NH]4
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219C972481E07862_698A30CD0DB3876C_6038_UN
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74F9C6F420C0085B_E36D12FE24631924_6038_UN
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| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=NC4=C3C(NC(N4CCC)=O)=O)C5CC5)=O
|
5CCDC988F970A6BB_65005B87700C42D2_6038_UN
| 36
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C[N]3C)[S](=O)(=O)Cl)=O
|
6FF46CBA208D1763_44D260AB65AAA11B_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)OCC4=NOC(=N4)C)=O
|
ADBE47F99EBE6D05_2E2B2A5BC0461AF3_6038_UN
| 32
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(N[S](C3=C(C)C=C(C=C3)F)(=O)=O)C=CC=C4)=O
|
0EFE808F4DD58D5C_C25719CE906229A9_6038_UN
| 36
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CC(=C3OC)OC)[S](=O)(=O)NC4=C(C=CC=C4)F)=O
|
AAFEFD4CA0D158B8_35B0756E8DF14E97_6038_UN
| 39
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C)C=C3)N[S](=O)(=O)C4=CC=C(C=C4)F)=O
|
71BA684C92CB3DE9_DDA23C8F8227645F_6038_UN
| 36
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCCN3[S](=O)(=O)C4=CC=CC=C4
|
581A3CFEAD4CB29E_A7717D31FA60D4B7_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CN=C([N]3N=C(C)C=C3C)C=C4)=O
|
D4220ADB1AC75B75_FF6EE05A3B446963_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=NC4=C3C(=NO4)C(C)C)C5CC5)=O
|
ACEFC5CD04D907F4_E8124FBB647BCEC2_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(=CC3=CC=CC(=C3)OC)C#N)=O
|
420237C60658E4B2_616CC8EE47BBEC86_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(COCC3=CC=CC(=C3)OC)=O
|
DFB8358C6D6E823E_3DE408664F7A5036_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OCC3=CC=CC(=C3)OC)C)=O
|
FD1A63B857EAC63B_6062FE75CE8D8AF7_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN[S](C=CC3=CC=C(C)C=C3)(=O)=O)=O
|
C86A211A0181E242_C70C51D3E7C6A319_6038_UN
| 32
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC3=CC=C(OC)C=C3)=O)=O
|
27E0B8AE93BAD34F_3E270481ECE2C9DC_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)N=C(NC3=O)C4=CC=CO4)=O
|
EB2126CF96023FE8_4EC5B04775E6B8D0_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(N(C)C(=O)C3=CC=CS3)C=CC=C4)=O
|
2C4C7EB7CEC8D10E_FE3991F47FEACF8A_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(N[S](CC)(=O)=O)C=CC=C3)=O
|
D7AB833825DB31C2_D46DBA5BC8BEF58B_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4CN(C3=CC=CC(=C3C)C)C(C4)=O)=O
|
85C691F2F19B5410_09232ED844D71651_6038_UN
| 32
|
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