product_name stringlengths 43 43 | product_smiles stringlengths 25 87 | heavy_atoms int64 23 23 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"0BC5824FCA6632B0_BAFFB3983DC1C831_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CCCN3[S](=O)(=O)F" | 23 | "DAC2E62A2A9F4109" |
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"A63C07E8AC07AC1B_DE304E1EEC4FB633_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C([N]3C)[N](=O)=O" | 23 | "DAC2E62A2A9F4109" |
"3D038D38B8B39089_39FD438CE8BC7642_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=C(C=CC(=N3)C)Br" | 23 | "DAC2E62A2A9F4109" |
"5372C57BB27D02A9_4D6E670449A2072F_6031_DP" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4(CCNC3)CCC4" | 23 | "DAC2E62A2A9F4109" |
"A184DB6C2B24C97B_B03F9CB509622032_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C4CO4" | 23 | "DAC2E62A2A9F4109" |
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"8474C950EAFB5879_E418147E81A4677E_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(C)(C)C)OC=N3" | 23 | "DAC2E62A2A9F4109" |
"0B3DA13424A636D9_146E4F6B9FC0A6EB_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(NCCCC3)CC=C" | 23 | "DAC2E62A2A9F4109" |
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"F1D2505E86785614_6DAC4DE3D16338C7_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3CC(C)(C)SCC3" | 23 | "DAC2E62A2A9F4109" |
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"2363DA4FDA6527EB_D590E65F06B2DA3D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCC(F)(F)CC3" | 23 | "DAC2E62A2A9F4109" |
"E17993D8C3A774A9_D3AEB940666C7F91_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=CC(=C3)C)Br)F" | 23 | "DAC2E62A2A9F4109" |
"182C94D1038B215C_537D34C07980E811_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(N(C)C)=O)CC3" | 23 | "DAC2E62A2A9F4109" |
"32173F92C8ABCB95_01D1454225398527_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCCC" | 23 | "DAC2E62A2A9F4109" |
"F902DD058144127A_9F562DF491BAC504_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)CN3CCCC3" | 23 | "DAC2E62A2A9F4109" |
"4A3DA55960842B06_48370AF323C6380D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)C3CNCCC3" | 23 | "DAC2E62A2A9F4109" |
"D10FB2E4DC8166A7_C0CD4AD1837720EF_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCN3C(=O)CCC3=O" | 23 | "DAC2E62A2A9F4109" |
"152826A5C6E10081_3926889B19CABD3B_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C[NH]3)C(C)(C)C" | 23 | "DAC2E62A2A9F4109" |
"8BE8AB7977F8689D_35E3C93CB7BEF093_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)CC3=CC=N[N]3C" | 23 | "DAC2E62A2A9F4109" |
"DF5B9022E5A697F0_78A6407B374BF772_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCOCCOCCCl" | 23 | "DAC2E62A2A9F4109" |
"284FC2C562837F56_B5F91726044EB3E9_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34[C@](CCC3)(F)CNC4" | 23 | "DAC2E62A2A9F4109" |
"355DD2328F8BDD31_B2042419350B9BD5_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]3N=C(C)C(=C3)CN" | 23 | "DAC2E62A2A9F4109" |
"2D6D047BB1902E99_956FFF84DC7D142C_6031_DP" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCCC[C@H]3CNC4" | 23 | "DAC2E62A2A9F4109" |
"2C92090281F43779_436341AB223B1136_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C[N]4C3=NC=C4" | 23 | "DAC2E62A2A9F4109" |
"8F1D231FC5324159_76D8EB769563A338_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3=C(N)C=CC=C3" | 23 | "DAC2E62A2A9F4109" |
"40FC0FDD96B7A74F_DAB983A93CF3F42A_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC4CCC3C4)C#N" | 23 | "DAC2E62A2A9F4109" |
"64F62CE55A6DCBAC_E3D22FE444AA7D1D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCSSC3=NC=CC=C3" | 23 | "DAC2E62A2A9F4109" |
"273B46646C0A5736_6BB3D5C60C8E8335_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(C[C@H]4CC[C@@H]3C4)C#N" | 23 | "DAC2E62A2A9F4109" |
"190554E0BBC407D8_738705FF5E46EA41_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CCN(OC)C)C" | 23 | "DAC2E62A2A9F4109" |
"79C964CC4F15EEF8_2E5A09967BBED19A_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C(=CC=C3F)Br)Cl" | 23 | "DAC2E62A2A9F4109" |
"7974626AFFFEB1FD_5BC738417503CC12_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)CC4CC4" | 23 | "DAC2E62A2A9F4109" |
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"33F25049F39FB4CB_8920416FBCC6A810_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]4C[C@@H]3CC[C@@H](C3N)C4" | 23 | "DAC2E62A2A9F4109" |
"7FA1101F71FB813F_90A819E10FB9D4E1_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=NO3)C(F)(F)F" | 23 | "DAC2E62A2A9F4109" |
"E42666683683E3DB_58BAA92A9B053AE7_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC=C3)O4" | 23 | "DAC2E62A2A9F4109" |
"076CCA5603ED76B0_6C09103B6D7FE70A_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)C3=CC=CC=C3" | 23 | "DAC2E62A2A9F4109" |
"FD56F8FD282F86C6_A5C00A662FE129F5_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)C=C(C=C3)Br" | 23 | "DAC2E62A2A9F4109" |
"7A5F7ECB687CEDF5_FEA92C794BC3028D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)B(O)O" | 23 | "DAC2E62A2A9F4109" |
"FC041CB6493B837B_40C36304DCFF2792_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC4=C3C=CC=C4" | 23 | "DAC2E62A2A9F4109" |
"38DA3C4D9E392AED_80017B1F7B4ECB80_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C)C=C3C)N" | 23 | "DAC2E62A2A9F4109" |
"8CD2C37B89ACCD7B_1FFC685190344A86_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(CC[C@H](C)C3(C)C)C" | 23 | "DAC2E62A2A9F4109" |
"8D58AEBD802F5A67_745B5F295659D61D_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CNCC3)C(F)(F)F" | 23 | "DAC2E62A2A9F4109" |
"9913CE0F05298699_6A9BAE79508F0B0A_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(CN)CCCCC3" | 23 | "DAC2E62A2A9F4109" |
"2FCFBA95501CC7DE_40C5A4539962E5E3_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCC[N]3C=NC=N3" | 23 | "DAC2E62A2A9F4109" |
"3EC6330CDBD93274_934403792765D6F3_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3Cl)OC" | 23 | "DAC2E62A2A9F4109" |
"546F9105EB560915_D992643FDBE7D975_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C4CC4" | 23 | "DAC2E62A2A9F4109" |
"A8F6899A723C64AE_A36627046BB32565_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)C=CC(=C3)Br" | 23 | "DAC2E62A2A9F4109" |
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