smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(N=C3)F)Br
|
F8D9232529714E13_67D81657D74E90BF_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4C3CCC(CN3)C4)=O
|
0940A464D1A195BB_5ED7272A15E89556_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C(C)C)C(=C3)C)=O
|
68B812374F99B6A5_8F31F73446155756_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=CC=C3)F
|
CE54B8A686EAD190_8C9C2740AB33FFA6_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(C)C)S3)=O
|
31A1FC3200ABA2E6_74C29A3FD5FE4A7D_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CCC(C)(C)CC3)=O
|
2B69651B6F5E2957_61E70F70DFEF9F71_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC=C(N=C3)C#N
|
492501CFD7F4C85F_55D656AB43D5DE99_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[N]3C=C(C(C)=O)N=N3)=O
|
3CAAC086239C697D_80DE6E28DBEC0337_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CCC(C)CC3)=O
|
D4BEB19DBFB1E5FE_DD452E0CC9F9B034_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC[S](=O)(=O)NC3=CC=CC=C3
|
5498EF4299A4D414_AE9DA12C04E6E2AC_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCOC3=CC=CC=C3
|
F8408BBCF803B80B_BAE3EE2DF8C0E098_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC(=C(C=C3)[N](=O)=O)N)=O
|
4781A22D330E1C70_1D3CDE854D3E33E1_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(C=CC(=C3F)F)[NH]4
|
B1E374CA3DCBE1CA_1B004374055B8EBF_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC(C3=CC(=C(C(=C3)OC)OC)OC)=O)=O
|
9F9461CF2777CDEC_361C187CBE371E45_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C(O)C=C3)=O
|
60932A59F0EA32EB_C83A85F0361873B6_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCCOC)C)=O
|
AFE5D3CFD212EAA1_CA89B58D12F26152_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(N[S](NC(C)C)(=O)=O)C)=O
|
10611D62BB89F8A0_ECDC193D2D1E2050_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[N](N=N3)C4=CN=CC=C4
|
B26B5A515CA110FB_B98CD56A9E22C0D0_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[N](N=N3)C4CCOC4
|
C865AF6923408CB6_D72DBB3B77FEC754_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(CC)C=CC=C3)=O
|
B38DF7987B4E86ED_58A45C0B097D4C76_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC#C)CCCCC3
|
604F5684789D187E_B3088DFE69764F29_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC4=C(C=C3)OC(=N4)N(C)C)=O
|
0DFE3D02F7807FA6_30D7E6AFB3AA6043_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC(CC)=CC)=O
|
ADF564E81AF07173_19739D77B55CE985_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C(=C(C)N=C3)Cl)Cl)=O
|
F615A38EB11459CD_868B43AB3E903B36_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=C(C(=C3)F)[N](=O)=O)F
|
DD81D9ABF974A011_ED31A5FA3827CD45_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN3NC(=O)C=CC3=O
|
D04F08F684734574_C9B65E37953C9512_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCN3C(SC=C3C)=O)=O
|
D520A1A59799915D_82B493124168F106_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC(CCC)OCC3)=O
|
EE8735A583A6173A_3CE64B06C909CFED_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NOC4(C3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7
|
561BB010C2120A17_BFE5DEB7A1AD6369_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC45CC3CC(CC(F)(C3)C4)C5
|
84166E053BC03DC1_F82C28EE4DB10632_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3CCCC3=CO4
|
3F05D08AB466EA61_1BAB4C1DFD389A5E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C)SC=C3)=O
|
23CDCC4158FB6E1D_98F014B99EB6151C_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=CC=CC(=C3)N(C)C)=O
|
1238170DAE5BF2D7_C16EB6D9C93A9993_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC=C(C3=N[NH]C(=N3)CC)C=C4)=O
|
EA14B3937BAE97D1_3D506342673EEE67_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](N=C3C4=CC(=C(C)C=C4)C)C5=CC=CC=C5)=O
|
536ED966034DE641_FDC0F28EB1A42C7F_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCN(C)C(=O)C)=O
|
D1C978267A8F72C1_673FC0374141F140_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=CC=C3)C#N
|
DBAEDD54439BFE32_1755F2524201AF02_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=C(OCCC)C=C3)OC)=O
|
2ABD578ED69B35B4_4437FB0E3F764EEE_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCCCC)C=C(C=C3)OCCC)=O
|
4BEFF83B72599602_C3651FB4954A0AC8_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(=COCC)C#N)=O
|
94B1A68B419D217E_ACA25D1C16C5FD90_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3N=C[NH]C3=CC=C4
|
A998BBAAA7991971_35CD3F13F099353D_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=NC(=C(S3)C)C(C)C)=O
|
36F12EBF48B059F6_400EC6E05CAC5E00_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=C(C)C=C3)C=C4)=O
|
D80A3A927B0C8D02_C1202B6F9F4AFD87_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3N(CC)CCC3)=O
|
7D67E1891BE6E757_237DE651B6DF164C_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCCC)ON=C(C)C)=O
|
D7C07583F634F45F_BD80638BC39A8F93_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=C[NH]3)C4=CC=CC=C4
|
5A293A15F645C69B_F13927029FF18ADE_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3CCCC=C3
|
F2FB780C3529315F_0AB3DDAD57525779_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O
|
2308B82FB1C58F4B_CDC0734A8E72BFEE_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](N=C3C4=C[N](CC)N=C4)C)=O
|
183BAC85F74CAF07_FFDFA0D552663BE5_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)CCC(C)C)=O
|
05D161EFB4AF1B67_063E0EB33E5A35C9_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4N(CC3=CC=C(C(N)=O)C=C3)C(CC4)=O)=O
|
4CCA461C7DAA2E90_2AE04B0C2E5390CD_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=C(C(=C3)Br)F)F
|
03C0277E1309D985_16A4FD79002044AC_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=NC=NC=C3
|
B9EBFF26EEE7239D_D22CFD60B5EDF561_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)C4CCC4
|
A50C0C608E9FD7E5_75B0A28F35C93779_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CC3=CN=C[N]3CC4
|
F224C0B7224AD395_1590D714FFB5728B_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([CH]=[C]3CC[C](C)(C)CC3)=O
|
E63253EEB504E0ED_6E7D39CC837178AF_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CCOC)N=C3C)=O
|
FAEC4A9D692ACEED_4D1058A53B377B30_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]N=C3C4=C[N](C)N=C4)=O
|
CB5E3419F163FD12_FB412EFEC51EB098_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCC3=C[NH]N=N3
|
6E47962BF348B46F_CE500DF8B2EED126_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCN(C3C)C)=O
|
509814267B8381A2_0BE85421EDAB436A_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C3=CC=C[N]3C)=O)=O
|
9D3029091619F8CF_1DB3326D79910380_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](N=C3C)C)[N]4C(=NC=C4)C)=O
|
75367CB9EF8799A4_5821FBB627605CE2_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=CC(=C3)OC)OC)=O
|
8A9AEB5A62C71B8E_D04CE65F4E072F29_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCC)N(C)C)=O
|
42C783A6FD5C9A6C_A4A8D5D478E4F67E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCC3=C(C=C(OC)C=C3)OC)=O
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40DB92A05519BBD8_7C43C0571356A862_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)=CC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)=O
|
22C71E489E5989D3_10D1CC86809D7EB3_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([S](C)(=O)=O)CCC3)C=C4)=O
|
10E6AB368A848265_DE2FAAF9E2268BB0_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=N[N](C3CCCNC3)C=C4)=O
|
13AA32B0249053C0_A280F0CC7FA4CD69_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3CC[C@H](CC)CC3)=O
|
1117C2718551A77A_027045E1CD8A2A1A_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3OCCNC3)=O
|
CFEA08ECB6987C9F_EC32498990D81604_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[N](CCCC#N)C4=C3C=CC=C4
|
BD4E9EDEDDFBB535_21C4ED3894F6A2E1_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(COC)C=C3)=O
|
98C87AD8019F0227_899CF4B01703D67C_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=C([NH]N=C3C)C)=O
|
07B7D470C10F7DAC_824B8E238FC84411_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC4=C(C)C=CC=C34)=O
|
412268F64AFE270E_B64EA7E608FA0FD9_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=C(C)[N](N=C3)C)=O
|
8679A3578FEAFFF2_76FFC66AFDF59B17_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[S](N(C)C)(=O)=O)=O
|
0FBA757227817D2E_28164C3F4D2B151E_6038_UN
| 25
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C(C=C3N=N[NH]C3=C4)F
|
F55E0E1403C30A66_A3A6DF856B69FC18_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC3=C(C)C=CN=C3)=O
|
8E871D0ECA089CF6_83501AF58C78CEEE_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CCOCC3
|
0395300B8A9C9412_D51DEECB446F8C83_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC(F)(C3)C4=CC(=CC=C4)F
|
7266A842054DBE83_767B80DF3CA1B16C_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCC(CC3C)=O)=O
|
C9FD7B28369260A2_5976C1D3A2AEC585_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCC3=NN=N[NH]3
|
CB084ACC4AE2709A_015B8E0A48FEB8D8_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC(=O)C3=CN=CC=C3
|
64DF7D33BDFBE5FE_E0F6A53FA772E88B_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](N=C3C)C)OCC4CCCCO4)=O
|
646649CC835E56F4_9B4A5AF49FC6F0B9_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC#CC)=O
|
3E45583576A20F3E_B54E4884998E430E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN(C)C(C4=C3C=CC=C4)=O)=O
|
301167B4008384A0_8F76BC503D59D80B_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C([N](N=C3)CCC#N)C4=CC=CC=C4
|
DCFCD2380BB36E44_ADB847A5BDBBFDEC_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CCOCC3)C4=C(C=C(C=C4)F)F
|
7F5910E566612F40_177B49FA8CA52274_6038_UN
| 32
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C(CC)CC)C)=O
|
C234360DA4727CF0_BD37A489A14A0E03_6038_UN
| 25
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=C(C=CC(=C3)F)OC4
|
EC500BB13D06E91A_EAE3E1A2AE358959_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C(C)C)[NH]N=C3C)=O
|
1A86CCCB4CE6D204_ADFBAA170C485749_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=C4CC3CCC(N3C)C4)=O
|
24CF69B2C77384B6_6E1E3E62CCBEB366_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(SC3=C(C=CC(=C3)C)C)N=CC=C4)=O
|
371AA1C015CA3379_6FAA5F2E15F2BD4E_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCN(CC3)C4=N[S](=O)(=O)C5=C4C=CC=C5
|
4F3A713602CF9F6B_68DE3BACB8800F19_6038_UN
| 35
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(COC(C)C)C=C3)=O
|
22643D855A669189_0DD6236789B610ED_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(SC=C3C4=CC(=C(OC)C=C4)OC)NC(=O)C5=CC=CS5)=O
|
E65E4CF11E6A41FD_9B0092777B815511_6038_UN
| 41
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(ON=C3C)C)=O
|
5CBBF04BCBE8BA79_45968BC2EEAF0DEF_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](C(=C3)C)CC4=CC=CO4)=O
|
5E9089AF6451B65D_49BE25D96670B48B_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=COC(=N3)CCC)=O
|
25F5789241A2E887_B3DB06FF5E6F6413_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(=O)C3=CC=C(C=C3)F
|
F54B264A77F75B4F_38CCA86F5FDB81B0_6038_UN
| 27
|
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