smiles
stringlengths 11
172
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stringlengths 41
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int64 8
77
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B7B0A47B1728C4A2_8E6DE6010D51F1F1_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=C3)CN(CCC)CCC)=O
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49A306132C2241F6_8484E1CEFBE211D9_6038_UN
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F795F3346F9180B0_D00E272472926778_6038_UN
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D1440BDC1DB77889_8663767CC06B3D1D_6038_UN
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63BF7A25FB5D084B_F678E31C985E58AB_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCOC3=C(C=C(C)C=C3)C)=O
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C5DCE0E79027D8A1_37FFDD17C01D80C7_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CC=C3)Br)I
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F4A95D97EDE7569F_CF881A9FB52C9828_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC3(CC)C)=O
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C[N](CC3=CC(=CC=C3)F)N=N4
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC4=C(CC3)[NH]C=N4
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14590577BA1188EA_FD62D050B42D47B4_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=NC=C[N]3C=C4
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E352C57509A3A789_24EA552EC71AEBCF_6038_UN
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C991B275FCBF691C_B5D60D4E036F8E70_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(N(CC)C)(C)C)=O
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2A714FAC0DC8DC79_9C773245B2A57317_6038_UN
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24F33C806742A05B_3B2F19DBA240E07C_6038_UN
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BAA1A1D14B234648_3C25C399D29E391D_6038_UN
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2A458A84926231F1_DFFA5E2018D4CAC6_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CN=C4[N]3CCCC4
|
B5E977C7B009B158_ECC4E05E2561CC88_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC(=C(S3)C)C)=O
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58053611183E0FB6_E05FED512263A276_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3CCCC(C)(C)C3)=O
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054EE91A51FB41D9_29FF44E7A23A4510_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(SC)C=C3)=O
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F4DFCB7B8018A68D_9A07EC6ACD6A94C6_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](C)N=C3)CC4=CC=CC=C4)=O
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01B337346BEEB23C_E37D516EA801795A_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCC(CC3)C4=CC=CC=C4
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9D02696C72D08544_24BD158DAFC831F9_6038_UN
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3E4BFA8D7CB569B5_2AB36E8265654DC3_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCC3C)=O
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5DF300CE58DE77C1_2DF8094E0112A4A8_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3N=CC=NC3=CC=C4
|
836EF1E305653E17_35F7063B92B770DC_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)SC=C3)=O
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BA11A67C3E6F617B_C74D9FE3F75560FA_6038_UN
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|
01F1701F076D7513_7DA45C55DA2F2008_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)C4=NOC(=N4)CC(C)(C)C)=O
|
9B0F0624E5764505_68C3D830F42576CB_6038_UN
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77DA008451C656A1_DAEB8ECB4F66A282_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3CC(C(C)C)OCC3)=O
|
44C573F64CB5F9AD_F917B54C61ABB40C_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)(C)OC)=O
|
8B9FD2A2EEE0EEA3_038DDE2B1F9339C9_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C([N](CC)N=C3)N=C4C)=O
|
1F10530C87560B18_F28DFD4EBDA3AAB1_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)COC3=NOC=C3
|
953ECAF06587510E_B46FA5E5F1F2EFDD_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CN(N)C(C3)=O)=O
|
B7F810A39C3B2714_193A6C9293530670_6038_DP
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C3=CC4=C(C=C3)C=CC=C4)=O
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AF757392F71290B3_0D9061ADFB21E7D5_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(ON=C3C)C)=O
|
5E3B9C2FA1B511D2_A8732B497FF78105_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=CC=CC=C3
|
7B7DFFF5A42DAAAF_2B48E05AEB7FAC69_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=NC4=C3N=N[N]4C)=O
|
8AF9D6936B8C2E52_67090A476FB7D49E_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CC(=CC=C3)[S](=O)(=O)Cl
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2A368CC85C730291_CD4F1E8683AE36E1_6038_UN
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|
B3D55A1BB8612CFE_7F9BA562A871275D_6038_UN
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|
B959B0E8C70CE7D9_2FE0043BD60539FF_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN(C)C3=C(C=CC=C3)[N](=O)=O)=O
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9E577F148F205751_9EAC91BA2541F276_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN=[S](C)(=O)C)=O
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B48A59889FB584C1_C89E268693D086DB_6038_UN
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|
59B2D2D5C476D1DF_0D738E133FA4FD0A_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)C3=CC(=C(C=C3)F)Br)=O
|
8CB0CEC2E0F08402_9C72A133E694D486_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CC(=C3F)F)F)F
|
9A9EF6888785DC0A_C264227253570D71_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN[S](CCOC(C)C)(=O)=O)=O
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8A4225D6CE676084_30A949C212C41C19_6038_UN
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|
EFFF935057A77E44_BF9CC81CB5BC410B_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)OC3=CC(=CC=C3)C)=O
|
F58932756355E74B_BDF26B9AF10045BF_6038_UN
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|
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|
AA45DB65D6FC4B50_AE1DCE1F5412D37C_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C[N](CC3CCCN3)N=N4)=O
|
88E83623F3F121E4_406971AC005E8440_6038_DP
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|
F82707542D20B1A2_DE7BA3BFDD170B1D_6038_UN
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|
AFA62909146F6F92_23191A3F3D3CDFF3_6038_UN
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5CF45EA0882C3E17_B1FC655DB5027636_6038_UN
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|
5AA58FE2EC2A018D_B5D406B9D9F2235A_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4C3=C(N=C[N]3C)NC(C4)=O)=O
|
B7E6E3D952A71753_EE4393A0BC1CFF37_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)OCC3=CC=NC=C3)=O
|
7CF0B8B9CE3C4D28_6BBFBF5A66EDF191_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@@H]4CCC(=O)N(C3CC3)[C@H]4C5=CC=NC=C5
|
466299B28BEE144A_32735E6C1DDB4B92_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]4[C@H](C3=CN=C[N]3C)C4)=O
|
6413E6ECBE671092_64E918DDC2D01155_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=C[NH]N=N3
|
70FCE89B0EF36C10_EAF9218BEFA9CCBC_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C(=C3)F)C#N)OC)=O
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384290E5F9D7CE03_52CF7DE5503C8A79_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NN=C(C)S3)=O
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4A95A2F51BE49E51_09ECCD871A5EA48E_6038_UN
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BEC3C08E299FE00A_26A322BBBE2BCF69_6038_UN
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DD2128E79ACF31AA_35DA37C1B43E7E9E_6038_UN
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|
B1C7AA2AB489AD54_F1AD567845B072AD_6038_UN
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87777ABA817B3DA7_65201E9CE733C86B_6038_UN
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|
731B756A3AEE8861_328A4C277B638B31_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC4=C(C=C3)OC(=O)N4
|
6744B9DFDF5AC7B4_DB6B81D263086C4B_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](C)N=C3C4=COC=C4)=O
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1977D502E1FE8973_4D5961CD40F58FC8_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)N4C=CC3=C(C=CC=C3)C4=O)=O
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066F5E6E5C89B6A6_2882AA6B963C4FCA_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN[S](=O)(=O)C3CC3
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B46532D2B686AB41_AC9546B9883E9F61_6038_UN
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|
65308C38FE7EBFDF_F9E658C42110889F_6038_UN
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F787EA3808177DA8_0D5D9311245BC7D4_6038_UN
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C38E5FF8FFFC5F40_7DD44D6CF00E8B57_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CC(=C3)[S](=O)(=O)Cl)C(N)=O)=O
|
14F3F489AA4D954C_005CC7634F633BDA_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCN3C(=O)OC4=C3C=CC(=C4)[S](=O)(=O)N5CCCC5
|
4C3D5D2764513F94_0878254537D269DD_6038_UN
| 38
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3[C@H](N(CC)C(C3)=O)C4=CN=CC=C4)=O
|
D7709A565DD3A11D_F8939A54CD21168C_6038_UN
| 32
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C=C([N]3N=NN=C3C)C=C4)F)=O
|
1CCF4B7B66DF9E6B_AC70E9F194829313_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C([N]3C)C#N)=O
|
F35F0A05966CD6B6_675550390FBADA24_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=C(N=CS3)C4=CC=CC=C4
|
BBDB2F7A42BFB758_9BE0C2F9026108DB_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3C)[N](=O)=O)=O
|
CB5B8588FC1423B6_647B7823F19018C5_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C(N(C)C(C3)=O)C4=CC=N[N]4C)=O
|
175787D4F63BC61F_0119185656294A4A_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=C(C=C(C(=C3)F)Cl)[N](=O)=O
|
43BCDD7EC8A39311_A6EBCBFBD49EF83F_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C#CC3CCOCC3
|
366653681F28B879_3DB77D21B508D4BF_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN4CCC3=C(C=CC=C3)C4=O
|
D2693376245854E6_84750C2D3C6A9A9A_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3N(CCCC)CCCC3)=O
|
59ED07A46F84F1A4_8A8C6ED7DC3E943D_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CC4=C3N=CC=C4C)C)=O
|
4D32B86A16E62145_A6621A294C1CAA22_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)SC4=C(C=CC=C4)C#N
|
5612C5916216D3F8_A93307F5EECD464E_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CC(=NC=C3)F
|
E4BBF9266820B953_CD956C7FE8FB24AC_6038_UN
| 26
|
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