product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B21EFB175413AB55_A16EB8577AC81A27_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCSCC1" | 21 | "B25AAEEBC18AA91F" |
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"91173042C0DEB10B_4721A55A75288288_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1C[C@H](CN)CCC1" | 21 | "B25AAEEBC18AA91F" |
"934756672E75C82F_5D94F5050156A1BA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(ON)C1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"A4FE96C2167447A9_E5701F6B589642D1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1N(C)C(CCC1)=O" | 21 | "B25AAEEBC18AA91F" |
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"0094471D444D97DF_02BD5864B302B0C0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
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"5446C76A3A66363F_631FE4C88065F876_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1CCCO1" | 21 | "B25AAEEBC18AA91F" |
"54539709471F74DA_D1DEA9E3113F9C8D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CC(=C1)C)C" | 21 | "B25AAEEBC18AA91F" |
"EFC07E0927D8C6A6_1EE3A3ED2CCC944B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"2D97A93F745B4F97_CEB3C6EF5ACE5586_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCCCCCC" | 21 | "B25AAEEBC18AA91F" |
"7AE86F4AF131BEDE_DEC8D3BAB5A0B8BF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=NN=C(N)[NH]1" | 21 | "B25AAEEBC18AA91F" |
"E3F6958333B259D2_0B4DB417D996DC44_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=CN=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"05BAB3D6055A12FF_F82853817050FDA6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(OC)C=C1" | 21 | "B25AAEEBC18AA91F" |
"4FB8F64A748081FA_3E2121BF73000B2F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=CC(=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"2664507B085AF690_6FEF7315A5F3F2D9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"A56DA76F37F8119D_BE5C1DD85A919D86_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=C1)OC" | 21 | "B25AAEEBC18AA91F" |
"23B14D03BD5477DF_D512CF3E20666AED_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=CC=NC=C1" | 21 | "B25AAEEBC18AA91F" |
"AF16818BAA00AB2D_E8F556F66EF8F8A1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"2691F5684032A059_71682EFCFA559097_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC1(C2(C)CC2)C" | 21 | "B25AAEEBC18AA91F" |
"4488B49CD7DED213_44D19715FF144FE8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(N)C1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"441361B19CDBD283_1BC4195CBD52CEF5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C[C@H](C)O[C@@H](C1)C" | 21 | "B25AAEEBC18AA91F" |
"52E1225AE120A56F_256EB0526953262B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C[N](N=C1)CCF" | 21 | "B25AAEEBC18AA91F" |
"F5204AAA5D91D062_2B2E1E8A98497014_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1C2[C@H](N)CC(C1)C2" | 21 | "B25AAEEBC18AA91F" |
"5A838A513AAD29A2_A1044E5BBF061650_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1N=CC(=C1N)I" | 21 | "B25AAEEBC18AA91F" |
"B49ECAD304FADAF5_EEDC4687138A2A59_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(CC)ON=C1C" | 21 | "B25AAEEBC18AA91F" |
"8570BA39184495D2_6729B64C3A69C682_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(N=C(C)S1)C" | 21 | "B25AAEEBC18AA91F" |
"34398CDA09563274_8290AAEEEB26D4A9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[C@@H]1CC[C@@H](N)CC1" | 21 | "B25AAEEBC18AA91F" |
"934756672E75C82F_EF0430E6D5766DC6_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(ON)C1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"552F3B7AA2C3B621_BBEA6A37CD3E908E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(C(C)C)O1" | 21 | "B25AAEEBC18AA91F" |
"F4553DEE2DCBABB9_27D6076EF954637B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2CC1C3CC23" | 21 | "B25AAEEBC18AA91F" |
"D07B758BE0911AE1_F7F496A9077207F9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(CCC#C)N=N1" | 21 | "B25AAEEBC18AA91F" |
"92CA822DDA29DC3E_52F79A2A821F970A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCC1(F)F" | 21 | "B25AAEEBC18AA91F" |
"FD245AC6136A8B87_2A0E3011DB3F8FC9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)C1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"2C281842A5C0155C_FDA101C13448636F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"EFE0370D121757D9_3536296BCCD0E139_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1N=C(C=C1C)N" | 21 | "B25AAEEBC18AA91F" |
"2518C46EB84D3A0F_4CD28652B291B505_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN(C)CC(F)F" | 21 | "B25AAEEBC18AA91F" |
"D25832E9FFD2F3B7_17E698F79F24EE2D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CON=C1C2CC2" | 21 | "B25AAEEBC18AA91F" |
"6D6D5CC1A276DA0C_5FA23B5887E82146_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C(=C1C)Br)C" | 21 | "B25AAEEBC18AA91F" |
"9EC85AB843F77B7A_D3EE24A63D195EA8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C[N](N=C1OC)C" | 21 | "B25AAEEBC18AA91F" |
"C6CE525958DDE26A_024284CFF9FE215C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN1CCC(F)C1" | 21 | "B25AAEEBC18AA91F" |
"43F4A6AF37C1ADBD_FF3E9F9ED6326210_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCC=CCC1" | 21 | "B25AAEEBC18AA91F" |
"C5A6CE9967D9EB68_F7F472D125457F5C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(CN)(C1)OC2" | 21 | "B25AAEEBC18AA91F" |
"C2326D3F63A83A23_AEAFD21C0295C811_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)NNC1=O" | 21 | "B25AAEEBC18AA91F" |
"00A21C1F09CBB644_166AAA6678ADDEF6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2C[C@H]1CC(N)[C@H]1C2" | 21 | "B25AAEEBC18AA91F" |
"637EABB18E493A81_9130A028C80077C4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(CCN)OC=N1" | 21 | "B25AAEEBC18AA91F" |
"E4E67BE1A4AFCB48_487AD90C01E72380_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC(=C1)Br)Br" | 21 | "B25AAEEBC18AA91F" |
"1B85B59DBCC5BAA1_D664964C250F09F2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(C)C)OC=N1" | 21 | "B25AAEEBC18AA91F" |
"017C319F8C4CC8F9_F45DF0F4E8C52254_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(CN)C=C1" | 21 | "B25AAEEBC18AA91F" |
"BFF8807F4BAA1CE7_F1735271879E1563_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NOC(=N1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"E3F4E35A917C60D4_08782B559A97D85E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC2=CC1CCC(N1)C2" | 21 | "B25AAEEBC18AA91F" |
"BF561D92627A86CD_423A008A6A012C52_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1(CN)CCC1" | 21 | "B25AAEEBC18AA91F" |
"21771947BAC88436_1194A49D9FB92224_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[C@H]1CCC[C@@H](C)N1" | 21 | "B25AAEEBC18AA91F" |
"DAD7BDA955E6E610_66A9526E021E838E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C(C(C)C)N)(C)C" | 21 | "B25AAEEBC18AA91F" |
"82C351B1897C1136_F0CD4133FCEEFBFB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2C[C@H]1C[C@@H](N)[C@H]1C2" | 21 | "B25AAEEBC18AA91F" |
"27F60136BC687428_B1A3F5C29A4F73D5_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H](N)CC1=C[NH]C=N1" | 21 | "B25AAEEBC18AA91F" |
"C4C7BFBBA9EE9A5F_5393E787C4101AD7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C[N]1C(C)C" | 21 | "B25AAEEBC18AA91F" |
"71C55696D85CB039_A8664C961C12360D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCSSCC(OC)=O" | 21 | "B25AAEEBC18AA91F" |
"7202F490B12FEF1F_4FB5BF29C666062B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCCC1(C)C" | 21 | "B25AAEEBC18AA91F" |
"9520991443E14C23_2A4BDEE53E10B69E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC1=COC(=CC1=O)CN" | 21 | "B25AAEEBC18AA91F" |
"53658C4C5583A54E_C2E6B54D44999E31_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=CC(=C1)C#N" | 21 | "B25AAEEBC18AA91F" |
"C4A76B211036B894_C7062FAE5FAF0492_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1=NC=CS1" | 21 | "B25AAEEBC18AA91F" |
"1A1B6BA475018B7F_D125C3006E96D729_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Cl)F" | 21 | "B25AAEEBC18AA91F" |
"678A64B248248204_83B2DF408956AC72_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCC12CNC2" | 21 | "B25AAEEBC18AA91F" |
"451F59E54775937E_A12E9DD8E368997A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NOC(=C1)COC" | 21 | "B25AAEEBC18AA91F" |
"FAD46671F11A9258_6F632AE7DF520E4F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1C(=O)CCC1=O" | 21 | "B25AAEEBC18AA91F" |
"F4FFE86DDCCE1732_8F8E0CE9B01875E4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C([N](CC)N=N1)C" | 21 | "B25AAEEBC18AA91F" |
"0EB6A010A01D00FA_44F5414C83B07B63_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1COCC(C)(C)O1" | 21 | "B25AAEEBC18AA91F" |
"02AE278AEDEB0C29_D830B850173B4F68_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(CNCC1)(F)F" | 21 | "B25AAEEBC18AA91F" |
"2CF78936E25F1B0D_7E79F5598E0A2D17_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2CCC(C1)N2" | 21 | "B25AAEEBC18AA91F" |
"4FDCAE2F18AF8406_EECD1A2671F4AC8F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)Br)Br" | 21 | "B25AAEEBC18AA91F" |
"8B5942FEB826A274_9B973026BB951087_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C=CC=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"3DD1E4D07000E060_9F25980DF0864E50_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=C(C)C=C1)F" | 21 | "B25AAEEBC18AA91F" |
"0C3256D5AD4C6469_7B9504ABDD21C55E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=CC=C1)Br)Br" | 21 | "B25AAEEBC18AA91F" |
"C2893BF6CE4A8852_E693DB545EB3158A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)C=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"7569B673CCAB53FF_B45BBEAB72A40311_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(CC(C)(C)C)N" | 21 | "B25AAEEBC18AA91F" |
"3BE516B4433690ED_EF1E5556D1DB5460_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CNC(C1)(C)C" | 21 | "B25AAEEBC18AA91F" |
"22A65083669E4F25_348BE975C09D71D0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC(=CN=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"663F54DC788D19EA_EE63AC259B41238D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(CO1)CCC2" | 21 | "B25AAEEBC18AA91F" |
"B7408CB087159B4A_91E4E5A2381A9BA4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(F)(F)C12CCC2" | 21 | "B25AAEEBC18AA91F" |
"FF31D2852C12E6D7_0B32BE0D16094632_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(C)(N)C(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"0392FFAA4F770471_307DEF60A6B90664_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C=NC=C1)F" | 21 | "B25AAEEBC18AA91F" |
"6F30D49B19AF93F8_BB052B39031B60A8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCC1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"AD6D4E67B1B33E3A_1215E6F8ADE94EC0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCCN1C" | 21 | "B25AAEEBC18AA91F" |
"AF9EE7FE680C6E74_15FA2B79B24B356E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=C(C)N=C1)C" | 21 | "B25AAEEBC18AA91F" |
"94E76C7680E12F2E_9A1E298F78CDF095_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COC)CCCO1" | 21 | "B25AAEEBC18AA91F" |
"75D4E48A8846A243_9C576F99869E5D32_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC)CCCN1C" | 21 | "B25AAEEBC18AA91F" |
"77037238DE1E9D87_6EF1405D522E25CC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(NC)CCSCC1" | 21 | "B25AAEEBC18AA91F" |
"04B40DB3741B5966_8578E0BBD8F20B44_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC)CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"9656905DEE0DB10E_FA174F32E8843853_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Cl)C" | 21 | "B25AAEEBC18AA91F" |
"4A17ED74D99BD02F_D5FAF404E230AED8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"2E3BC3695B1AD533_1FA08A7BFE7B2968_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCNCC1" | 21 | "B25AAEEBC18AA91F" |
"138FE556EF9A4EA4_EF45B8A6CAD6087F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCC1CCCO1" | 21 | "B25AAEEBC18AA91F" |
"449A4868DCF45A28_D95C1898A63A88E8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCC(C)CC1" | 21 | "B25AAEEBC18AA91F" |
"D3DF4F09EF26D74E_C386C8C99D0BF081_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC(=N[N]1C)Br" | 21 | "B25AAEEBC18AA91F" |
"41C9A57C40AA580C_CB5A3EC4210EAC9D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(OC(=C1C)C)C" | 21 | "B25AAEEBC18AA91F" |
"14B5F2FF748B868B_96A016897370B42A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]2N[C@H]1CCO[C@H]1C2" | 21 | "B25AAEEBC18AA91F" |
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