smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
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DBF73AA7DE8DE4C1_F437D912954431F8_6038_UN
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F33BEFE29DAC8C7E_7897D569F008BE14_6038_UN
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|
33A4953877660713_EB0E9762C1F8B20B_6038_UN
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670E6A2FC76A0931_188AC0279D634EF5_6038_UN
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|
BFF15568FA3EB219_B066E3B5CDEB766A_6038_UN
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142E3E2172B31888_1C5236BE70C1A81E_6038_UN
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EB2377FC0B57F082_C1397B3EB8329BB8_6038_UN
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54657489282DCE62_4AB836D54516A07A_6038_UN
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D057D4F6B84E85D5_EB8E465F5609B711_6038_UN
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|
9C009949422CA97D_68AAB55FF251C9CB_6038_UN
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D71BBDF8E90CEEDE_4CB066EEFF8E3761_6038_UN
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E3B2396A78E83CDE_F480912C8850125C_6038_UN
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F26473DB5771C336_78ECF2A72A00C529_6038_UN
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CDB7640CBBFE6988_CDAC9B4CD44794D1_6038_UN
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BB6307A41CCE754D_4449379A811CFFD0_6038_UN
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B42E99987E9011A5_690E13E6895B8CA2_6038_UN
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|
93FEA72E0CC2A73B_065B3F52BCCC4ABB_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=C3C)=O
|
7D799F3320C30B8F_2BE93471DA49CC59_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4CC3=C(OC)C=CC(=C3N4)C)=O
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AC08824781E819FA_2F09A266A2A911A3_6038_DP
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6CFD449023C8A110_5FF540F0F0DF6190_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)F)Br)F
|
ADA38E65BB00A4C2_60C7B496FFEB5B17_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)N5N=C(CC4=CC=CC=C4)CC5=O
|
4B8013764119500B_695D0C38F85080F6_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CCN(CC3=CC=CC=C3)C4=O
|
90A6DF96FB3A49BE_010D47CD580E5438_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C(C3(C)C)(C)C)C)=O
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AC0F8D3664E5E1E5_5BF39F74FAC2155D_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CN(C)C(CN3)=O)=O
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E5DAB64E8964F560_2454A8583FCAD221_6038_DP
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(OCC3CCCC3)C4=CC=CC=C4
|
BDE57EA1FB995032_349CF5DBE800A387_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)CC=C
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0FB58FBD78E9DB46_B9D49877D4987351_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC(=NO3)C(C)(C)C)=O
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7326CBBA6AE9F2D5_84DC3217A0B43FCA_6038_UN
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54ECD87ABC1F0127_ED040B1C250C04A0_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CSCN3C(OCC)=O)=O
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C9660EDD784A80E3_96863C5F23C4FBF0_6038_UN
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|
1C7FB9E4F843B0F2_84B7ACF8FACAC66D_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)N4NN=NC4=O
|
222C1EB52DECB4C4_A4B86FF8DEB52F08_6038_UN
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C78E917CBB52A5E2_2E39B8B5E1A62B87_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[NH]C=C3CC4=CC=CC=C4
|
368B06D8D642A1AD_71AC1E815717D175_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C)CCC4(CC3)OCCO4)=O
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E25994493AEC2915_BEE60FFAFE57BF77_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3OC=CC3=CC(=C4)F
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7EDF8B9CCD20567B_534533CDB9DC3680_6038_UN
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E09C2B4A8A41043F_F58667E91F6ED5BD_6038_UN
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17B65FF3EE3F3FEC_73139276CB00D87B_6038_UN
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F25841A05AE11E12_893ECC19F7A3890E_6038_DP
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|
B8AF300FBCDF2734_DC692CE9C0B890E1_6038_UN
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8D819C674CDF2123_A082E6A1777867EB_6038_DP
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|
04EB7885EEA58F22_5BD4689284434F54_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NOC(=N3)CC4=CC=CC=C4
|
C43D7215ABE108B9_9F8E2634B23EF70E_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC3=C[N](C)C=N3)=O
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61BBC8A90B1280F0_C35F44975C1E5D91_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@H]3CCC4=C3C=CC=C4
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63DA79A70EDC9432_9102E313A0D68038_6038_UN
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|
7985982A9978E1C4_AAEFC5B47C475192_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC=C(C[N]3C=CN=N3)O4
|
1D91A710185FCF6B_516555822C3A301C_6038_UN
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4B430C53BB35EA5E_7BD248A0DAB54E43_6038_DP
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|
1356F2872D5EF2CE_FA969A8A28BA7403_6038_UN
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|
97B5172D798AE3D5_3A7D2BA1D7C90144_6038_DP
| 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)C=CC(=C3)[N](=O)=O)=O
|
AFB828A47DD6D3CA_18F3288DAD970155_6038_UN
| 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C=C3C)=O
|
6D1CD38B9938CE58_9241C3656E4F6F63_6038_UN
| 22 |
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95BD0407FF18EF74_98A4D849A6F70CD9_6038_DP
| 25 |
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|
FF7272A743037DA0_336102D63051EFFC_6038_UN
| 30 |
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|
819CC6F301AFBD7D_BCF4EEE1D30A2F63_6038_UN
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E6AEA67BC002177B_5C161206C481DD48_6038_UN
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|
135341C243458222_7767DB114D37F418_6038_UN
| 28 |
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|
B81BACA492DE5AC7_1A327EB6DCB3C57B_6038_UN
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|
233DDDA5643E6882_9D7BF06096FB837F_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=CC4=C3OCO4)F
|
F4E337DCAAD3923F_AD45902DF810AD65_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCN=[N]#N
|
375F1FD7255CDFBC_7B21970E98A57B6E_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(=NC=C3)Cl)Br
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065EE841757EF3F9_C4AFA73BDBF22A9C_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)ON=C3C4=C(C=CC=C4)F)=O
|
9949926C1CCD8BDA_CDB471CAA2B9597A_6038_UN
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|
4D8052C1D9149875_0DAA8602F2E8293D_6038_UN
| 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC4=C3N=C(COC)[NH]4)=O
|
19966AB79AD3A192_1BEAD686033114DC_6038_UN
| 30 |
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|
0B718F91E40434E7_FCEFDFC905BADEA6_6038_UN
| 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)C4=C[NH]N=C4
|
4A102A58F32519A8_72EF10C53B11531E_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)N=N3)C=C4)=O
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C21B2C91BC7D5F93_5A48C4AC5FEF9B64_6038_UN
| 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)COCC=CC3=CC=CC=C3
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BE0FCDC1135A0C93_F1DF698F6381D311_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C)CCOC4=C3C=CC=C4)=O
|
C56E37A039153EF5_5366D659784D0702_6038_UN
| 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=NC4=C3N=C(C)[NH]4)=O
|
D03B3608CBA3D2F0_54FC9EE5C0CF0C79_6038_UN
| 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3(CCCCC3)C=C
|
F8B41C11F66105BD_390BA113B6A8CD74_6038_UN
| 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3(CNC3)C=C)=O
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0CA637B1377D7CC7_929CBDD4AD2C306D_6038_DP
| 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=COC3=C(C=C4)F
|
C60A48C543BF9633_BC718856B6EBC350_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)[S](=O)(=O)F)OC)=O
|
6D38B06212ACF06A_DC858A7D8F9CD288_6038_UN
| 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3COCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6
|
20ECD59FDACDC9E5_B776A0DC3AF819C1_6038_UN
| 41 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C)CN(CCO3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O
|
3F8E402AC912FC1A_7C5D8B5EA8870FAA_6038_UN
| 42 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=N[NH]3)C4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7
|
7F161A97C18AE575_845FB6601F372440_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=NC=C3)OC4CC4
|
B58421D88115CE08_24ADAFD4C806922C_6038_UN
| 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4(CCCOCC3=CC=CC=C3)CC4
|
50235663481AD1F9_DB168FF7DF761EB7_6038_UN
| 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3CCC(=O)C3
|
B3D762E30B930343_73FF508185C15528_6038_UN
| 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CSC(=N3)C(OCC)=O)=O
|
B472522F7A4B787B_027367315D7EB5F2_6038_UN
| 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)C=C)=O
|
0FB3C38DA2129441_682AE96BD8098BBF_6038_UN
| 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)C4CC4
|
A5F70D8FB938375B_D0D939E6AB42C7DE_6038_UN
| 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C[C@H](C)O[C@@H](C3)C)=O
|
5DC14F24681A4D18_4C054EBC3CF24617_6038_UN
| 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(N=CC(=C3)C(OC)=O)[N]4C)=O
|
E8B6C1416E2B6F9A_FBEB3DFDAE25C37E_6038_UN
| 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@H](N4CC3=C(C=CC=C3)C4=O)C5=CC=CC=C5
|
BB278B9B4AB04E9B_9E317630EA2FBFEC_6038_UN
| 35 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H](CC(C)C)N4CC3=C(C=CC=C3)C4=O)=O
|
7B03FD5819BA2EA2_C20355AC43CF12C6_6038_UN
| 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@@H](CC3=CC=CC=C3)N5CC4=C(C=CC=C4)C5=O
|
CDBEA28FD9F6102E_611F75E9F9F9608B_6038_UN
| 36 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H](C(C)C)N4CC3=C(C=CC=C3)C4=O)=O
|
893923CD920711B7_79F3CB361B27542F_6038_UN
| 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)C4=CC=CC(=C4)C)=O
|
2016388004FCA51E_4479C9CB69DEFC22_6038_UN
| 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4CN(C3=C[N](C)N=C3)C(CC4)=O)=O
|
C8C8DD26D7993564_B0C26904BB80F1B6_6038_UN
| 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CCCO3)C4CC4
|
EEAD573BA3E4084B_321064062DC75F16_6038_UN
| 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[CH]4CC[C]3(C[CH2]C3)CC4
|
0F7C5601A2508C39_A2771414703B06E0_6038_UN
| 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C)N=C(O3)C(C)(C)C)=O
|
BF81459A9A945680_BC6071BBE5594D64_6038_UN
| 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C#CC3=CC(=C(C=C3)F)F
|
BAEA54BCB119902B_17AEDCE1868EC9DF_6038_UN
| 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C(C(N(C)C)=O)C=C3)=O
|
DE8A3547E0DA7DB4_3A012E52BE2D6E58_6038_UN
| 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3CN(C[C@H]3C4=CC=CC(=C4)C)CC5=CC=CC=C5)=O
|
A39286E41A4A3702_B27025E97E69E9D8_6038_UN
| 37 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=NC=NC3=CC=N4
|
A005D7277A7DC915_4B3227C6F949A348_6038_UN
| 28 |
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