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(COC3(CNC3)C)=O
|
AD52328449CA7121_E00CB1E63A98E9E9_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC=C(C=C3)OCC4=CC=CC=C4
|
97F8B496492F5FD2_E49252290C833281_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(C)C)C=C3)[N](=O)=O)=O
|
F52BB92F000C8F9E_B90D37C84604A95C_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=COC(=C3)C)=O
|
965CCECD9D9CA33A_6D965334CBF40AEE_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(CCNC3)C=C4)=O
|
9DFB6F6EBB98F320_BEC51E56FA4C6EFF_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=CC(=C(C)C=C4)C)=O
|
550BC0603C914B03_207BF1F32708B31C_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC34CCCNC4)=O
|
56D38C73F5552EA9_27027DCB571A290F_6038_DP
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(N=C3)Br)Cl
|
FC367BDD8FA5F8C5_AF48EEC3D3D5AE1B_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC(=C3C)C)C4=CC=CC=C4)=O
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EFD2D79649AF01FF_95AC814B5ADB53F4_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)N4CCOCC4
|
637F609725C0D03A_F13BF656B9661ECC_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6
|
EA8AEFDFC1D388E5_87AAAA7FC50092EA_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4CCN(C3=C(N=C(C)O3)C#N)CC4)=O
|
EC6E71BF042629F8_456B03E1E3FE5736_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)OC)=O
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AC8C3C147D297C79_06D19FA19E232754_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C34CCCC3CCC4
|
3A149424A50CE92B_B747511A496E5C8C_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C(=C3)C)C4=C(C=CC=C4F)F)=O
|
859813AFBB8A7419_626D214AA4432701_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C[N]3C=CN=C3S4
|
E979A5C7C27B0E87_C968322D73931200_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CC(=C(C=C3)Br)Cl
|
FD600E52166BB9D0_F9F3D8F602E4254E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([S](NCC)(=O)=O)C=C(C=C3)[N](=O)=O)=O
|
EEDB1F12806397BB_EE0EA51F51AD23FF_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(C=CC(=C3)OC)[NH]4)=O
|
41D5A2FF2F7FD377_27E68441CC4608BA_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)(C)C=C)=O
|
7434EB82C82F7F5D_AE6887E5B4D55693_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C(C)NCC3)=O
|
70760F9016E9A3AD_59073CB483FC7C84_6038_DP
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(N)N=CC=C3)=O
|
80BAEA73553B8A97_25D307D944C9FD13_6038_DP
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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](N=C3)C4=C(C=CC=C4)C)=O
|
2DCC5CED5B9A38D2_C55E8ECD58A2A996_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=C3)[N]4CC5CC5
|
3296F2EAE1FD3E05_77DE5A8417BB4A9C_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCC)N=C(C=C3)C)=O
|
1129A87AACCF48D1_7D55AC84CDB4A6AB_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(C)(C)C)N=N3)=O
|
A9BBB3ECD1AA89FC_E7A743392C97CF54_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(OC)C=C3)OCCC(C)C)=O
|
AEA4D736F0F7C057_2E937988234BBC38_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC(C)C)C=CC=C3)=O
|
1787A4E9291E8771_EAD5A17EAD80A467_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CC4=C(C=C3)C=N[NH]4
|
9FD6948E8CB69C72_D4AE3BD95761C43C_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)=CC)=O
|
2747BD99EE2D682F_E1315B9E397883A5_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(OC)CCOC3)=O
|
E6DB92F01B67262D_0A53DC9CA1AE383E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC4=C(N=C3)C=NC=C4
|
E84ABB1142C93DB4_EC42C1F7C869AF46_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC[N]3N=NC=C3
|
3CE2D031BBB63424_6F75B62B84E9F347_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC3)C4=CN=CC=C4
|
A0C8E713029F95F6_2BA408B3197D7E87_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC4=C3C=CC=C[N]3N=C4
|
FCAD237B7F8F0BAB_D6E7D931206D2C21_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC4=C([N]3CCC)C=CC=C4)=O
|
E10C6F3515FBB114_8613E7A6C1DB3C5A_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCCN4C(=O)C3=C(C=CC=C3)C4=O
|
78952426877EF669_4B67C9F206EDB0C3_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3N(CCOC3)C4CCCC4
|
CB0C68AD1910B2D5_AC75170D7548DAAA_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=C3)C(=O)O4
|
4709027640C35440_4428FA613B3D65ED_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(OC)C=C3)OCCOC(C)C)=O
|
A4DE4C60C76CC8E4_17F96511443B8D5A_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=CN=C[N]3C)=O
|
5E94A99914E03CC5_28B5E91CA44D1410_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(OC)C=C3)OC4CCCC4)=O
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07EDC6CB903C17E3_B0A76757BBB269C2_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(=C3OC)OC)F)=O
|
1CC76AF2AE083784_570C3BBD39E909D4_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C(C)N(CC3)C4=CC=CC=C4)=O
|
2E24744A352B838A_49ED0EDE8AC0107C_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC[N]3C=CC4=C3C=CC(=C4)[N](=O)=O
|
2CA8602E76829F70_ADEB646F8FDFF396_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(N(C)O3)=O)=O
|
F84AA7BFA058110C_F765E0035EEB4173_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C[N]3C4=C(C=N3)N=CC=C4
|
A10816024CE4AE56_FFB1535BE322A38F_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC(=NO3)C4=CC=NC=C4
|
073C5AA27DFC4C8E_9E40867137B1522A_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)CN=[N]#N
|
5B7763CB5D661672_E4BF3813A36B3C86_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC34CNC4)=O
|
B5C675E04A65436D_030BF0868531FF25_6038_DP
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C[C@H]3CCOC3
|
94ABC304557A0C15_BF62305EA35AC830_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)OC4CCCC4)=O
|
F9663D3898E69CAD_A8B8638632CCDB04_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(C)C)=O
|
56D8BBFAA0653C5C_80E634ACD107162C_6038_UN
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|
B2CA0C4EC4F9CBA9_02E6D4BE2EEAE378_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C)N(C)C3=NC=N[N]3C4C)=O
|
0173AE5E5D4BCBA9_FD1F99A6221A4CE7_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([S](N(CC)C)(=O)=O)C=CC=C3)=O
|
49EAEE93EC1661F3_53AA1121ADC1EBA8_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CNO)=O
|
2F470173DD7AC8F1_897D7044B8DE144B_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)=C)=O
|
A2177858E9200C6C_8D89E9DAA4C32BC7_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=NC=C[N]3N=C4
|
E4B58E48FC666BE9_34D8AEDC6720041E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CN(C)C)C3=CC=CC=C3)=O
|
EE96A40A2CB1D489_1E2DCA3FD3599A28_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=C(N=C3)C4CC4)=O
|
4D5AB96C3B8CD261_E01357F06C4D55F4_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC4=C([N]3C)C=CC=C4)=O
|
6EE723C7D822234C_907504015CC82C74_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3N(C)CCCC3)=O
|
242EB7D887526DBF_ED81DB080DD6EE0D_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(CC(C)=O)(C)C)=O
|
E3C274C54BABF2C1_7CD4A50D8B35B9EA_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCCCC(C3=CC=C(OC)C=C3)=O)=O
|
C7533E5BF9E1C35E_2DEB341BA9503904_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(CC)C)=O
|
F974E3F831DD1D8C_F11B5B7C70AB1070_6038_UN
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|
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548FCA43CF5EB034_ED0B1E87B81F42AD_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC=C[N]4C=C(C)N=C34)=O
|
4685637E6A0141CC_762526EFC35C3389_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(SC)[N](N=C3)C)=O
|
45F56DD4570D541F_03E1CCC2083E57FD_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3OCCCO3
|
D6BE91C346E85C2D_90A188C694F53108_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3(CC(OC)=O)CCCC3)=O
|
0ED0AD1FC890D600_0B07347D2F97EE88_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)C4CCCC4)=O
|
4FD8A94A61F8F3F8_FD2EED254D501449_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3(OC)CCC3)=O
|
861F756435BB3FF9_7E099989307D8D9E_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)CC#C)=O
|
58DDC35E0EC5A93C_7CEDCE3D6F366EBF_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C=C3CCOC4=C3C=CC=C4
|
69422AD6457865CB_05E86E196AD08971_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCCC)C=C(C=C3)OC)=O
|
5CD93F9B868BC846_E16E0EC2EA99563E_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCN3C4=CC=CC=C4
|
A006A9D966895294_4C5BA4A3A376796F_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(CCC3=CC=CC=C3)C#N
|
35904F88486C53BC_A348B5E897CC9713_6038_UN
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|
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|
B84113960623D089_321D9929325ABAF2_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C=C(C=N3)C)=O
|
8255CFDEEEB76711_067792105B0E37C5_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3N=N[NH]C3=CC(=C4)F
|
D373A8ED0F9AEEF5_3EB4ACCB5C822BDA_6038_UN
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|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](N=N3)CC4=C(C=C(C=C4)F)F)=O
|
9D2CCF74B51D44C7_4E9780FA9C61413B_6038_UN
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A797AC2ED4738034_B833B7039F0151FC_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCC(=O)C3
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C0B736DF220971B4_B33DC5DA279D3705_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCN3CCOCC3
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265D5695DA68AB41_57420FF889FCBD60_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)N=C(S3)CC4CC4)=O
|
10AB8B0ACA41FE0B_E20C96E04242A606_6038_UN
| 28
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C3=CN=CN=C3)=O
|
EABBA987F2B49D0E_53625632D4F606BD_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCCC)N=C(C=C3)C)=O
|
A3015AF105278474_0B8EC3EA5B800B41_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C[N]3CC=C
|
6C2F95F1E9DA3C14_A808DFC73E93B27B_6038_UN
| 26
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C=CC3=CC(=C(OC)C=C3)OC)=O)=O
|
B9CAAA005979836B_B7DD31717FEBF07A_6038_UN
| 32
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C35CC(C3)(C4=CC=CC=C4)C5
|
4EB3BCD3F60D87EF_2EC0AE49F60545E2_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CC3=C(C=CC=C3)C4
|
41D4B315A0CA9BD0_36D04AEC17571B39_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(OC)CCCC3)=O
|
A45AD7938E9D716D_ADFDD95CBAC41763_6038_UN
| 25
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CN=C[N]3CC4=CC=CC=C4
|
E19BDA43F6967903_96B3EDE651F6170A_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)(C)C3=C(C=CC=C3)F)=O
|
EB242B1C565B8176_3B888D38AB0D8539_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C=C(C=C3)OC4CC4)=O
|
4D632178D8D2CE85_CB329F8271E24AEC_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(N(C)C)C3=CC=CC=C3)=O
|
F28037666E951A43_5CC6D2FF737DA49F_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCN4C(=O)C3=C(C=CC=C3)C4=O
|
9E884D7B9C632F18_21A047FB2BE540AC_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(N=CC=C3)OCC4=C(C=CC=C4)F
|
2889235162605A44_171BB4EBC69C5137_6038_UN
| 33
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCC(CC3)N4CCOCC4
|
CD6568C50B5EA990_C370B094B8BEF93E_6038_UN
| 30
|
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