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)C[N]3N=C(Br)C(=N3)Br
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(COC)SC=C3)=O
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=NC=C3)[S](=O)(=O)Cl
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A24BB066D3833736_2C7644C65E01BB38_6038_UN
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FF4CEC15C674D846_C39A72AB93253702_6038_DP
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC[N]3C=NC4=C(N)N=CN=C34)=O
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1CCA12F73F502359_30C7138BDFDCFE5A_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)C)OC4)=O
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EB51D65136D86F98_7F108066A93958B5_6038_UN
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BC15D309CD674647_E667E9749FB80D41_6038_UN
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23C6CA0C3ED0A628_0BEEFA06B1F12CE0_6038_UN
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BED9DC9A6E6E46AA_D553CC941F3239FA_6038_UN
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F9A3A76B0D0B8E95_0883D70B617CC12C_6038_DP
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B780790E19979BAA_F7FF1BFC1FCA788F_6038_UN
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A4C155BC4165E02F_97A0103D5623C8F0_6038_UN
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047E94CAC6785B05_FF053D7D7C1B5FC2_6038_UN
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A693A20C1691DE90_B76B0DACA5541648_6038_UN
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65264DACF16BEBBA_CD6C45A970C941E6_6038_UN
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2246D1CCADA08376_31A6A8E03B2503E5_6038_UN
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BE3095E5812F786C_7CDE11B1EDD5B031_6038_UN
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8942DF7E309EBC17_F3215BC2298EEA7E_6038_UN
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219C83A18F6318C6_9F3311AF497E922C_6038_UN
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4E31EA71665A3F81_7B11A5095D844DC0_6038_UN
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85CC08E8B2B56CC2_D417A581D4FA1413_6038_UN
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12158B862939D49E_6F8B832568853331_6038_UN
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D142E396DEEF3BBD_CA5D17BB32FF31FB_6038_UN
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|
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|
5EDEBADF0DBC6164_04B6C49ADF35CB21_6038_UN
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26FDD37FD313DDAC_D867F868C3548BE9_6038_UN
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4416EFA10664771C_CA91A18BD271B9DD_6038_UN
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208F74DCE5F34E93_33F66EABD7533A84_6038_UN
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260B7FBEE30EDFCF_5C5195976575BFE6_6038_UN
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AD45DFFBD525625E_F6E1C85024F25E7A_6038_UN
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EF248092D670EB5F_BF58FD6BFFF39E58_6038_DP
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A52211A517F92763_2080F74D028D6BF8_6038_UN
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O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=NC=NC4=C3C=C(CC)S4)=O
|
55BBE439AEB582EF_F99F3D634A557D4D_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(CCC(C)(C)CC3)C)=O
|
5DE61D8BFDCE8167_72275442989394B4_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC=CC)=O
|
2B050223D526F0AD_326066A75A9A2CDE_6038_UN
| 23
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC(C)OC3C)=O
|
702225904A5144FB_2CADEB0C0195C8C0_6038_UN
| 25
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CN(C)CCN(C3)C)=O
|
F5F96E2AF5D64B69_E424D3A08349DA03_6038_UN
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@@H]3CCO[C@H]3C4=CC(=C(C=C4)Cl)F
|
33A9A1C496536DBE_380B243201D073C6_6038_UN
| 31
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C5=CC=C(C[N]3C=NC4=C(N)N=CN=C34)O5)=O
|
05459368DC3839FE_57804C2260AC2BA2_6038_UN
| 34
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NN=CC=C3
|
F642511A34A51363_B3118225E59B2CBA_6038_UN
| 24
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CC(O)=O)N=N3)=O
|
760BEA9D1412625E_50C13AFAD1BBB70E_6038_DP
| 27
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=COC4=C3C=CC(=C4F)F
|
D3913C691F371735_EE6CDE746F7CA869_6038_UN
| 30
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=COC4=C3C=C(C=C4)F
|
C59773570D7D695D_2DD0502F4EF36E78_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CN=C(C)O3)=O
|
912CADB15C678A8D_551B67BDD1FF8801_6038_UN
| 25
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC4=C3CC(C)(C)CC4)=O
|
530BEBA5F8E0AFCB_F7F4C832DBFC68FB_6038_UN
| 29
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(NCC)C)=O
|
5E4C341C2DFA58E3_2D16A557137FD8BB_6038_DP
| 23
|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(CC)OC4=C3C=CC=C4)=O
|
341B0D6D91092F05_BF194C79D7727460_6038_UN
| 30
|
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