product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"B94D482E44AB1780_50F59E5EC5995BB8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=NN=C(N)[NH]1" | 21 | "B25AAEEBC18AA91F" |
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"44E68E4FCB68DD9C_8F782C5B2A070D69_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=C[N](C)N=C1" | 21 | "B25AAEEBC18AA91F" |
"7DAEF7624C81B03D_BEA2BA3BFE31B84F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCN1CCCC1" | 21 | "B25AAEEBC18AA91F" |
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"E7EF5DA2970C7D90_DF89B0F9CDFC27D4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=C1)CN" | 21 | "B25AAEEBC18AA91F" |
"5B29F345156F4DD9_33DC30F9BAE7252D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Cl)N" | 21 | "B25AAEEBC18AA91F" |
"B61239B6CEC7831A_3E6918F111A553EE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"739552079FD45162_90A2F934ADEB22D1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=CC=NC=C1" | 21 | "B25AAEEBC18AA91F" |
"A32E24739194499E_F008BA9AAC889CE7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCC(C)CC1" | 21 | "B25AAEEBC18AA91F" |
"AA8E397986C00ABB_BF5A8C5F13FA5276_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(NC)CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"86794E328E94922B_41083FDBDB9FF8CB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1CCCNC1" | 21 | "B25AAEEBC18AA91F" |
"9A7395A117E24732_6CA0093D9CEB014E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)N1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"22BC1268795F0A93_7B229EDAC564A6B3_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCNCC(C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"9A7395A117E24732_0E2DE9D1EC1FA836_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)N1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"AE4AAB2636C7D930_6D176A45F761BDAC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=N1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"3272E6A5C5DA382C_1F88CBF6A0E38EE7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCN1CC#C" | 21 | "B25AAEEBC18AA91F" |
"7928416EA3D881E9_4C21389714941A1A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1=CN=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"ABAD72F69EA734C8_EC83BD40909965D2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCOCCCC" | 21 | "B25AAEEBC18AA91F" |
"43B547CB452F295C_CD7F5CF167F1C036_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C([N](N=C1C)C)Cl" | 21 | "B25AAEEBC18AA91F" |
"F3B3C1D4442D5FE4_0156C9FEAFC547F5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C(CC)[N]1C" | 21 | "B25AAEEBC18AA91F" |
"DA8CF736DD63FFEA_AE2510337B86A05E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1NC(OC1C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"6B6AF93175AAD57A_20353BA909FA464F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CN=C(OC)C=C1" | 21 | "B25AAEEBC18AA91F" |
"B83007D79814E894_C943B1DD711D4487_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=N1)N)Cl" | 21 | "B25AAEEBC18AA91F" |
"61075145A7B1817B_299DCF2649164CA4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CC)N(CC)CC" | 21 | "B25AAEEBC18AA91F" |
"8C492C4547D2D234_0FFF1F7CDD309482_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=N1)OC" | 21 | "B25AAEEBC18AA91F" |
"B2A9BED39A06B170_AA69115D66D7445E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"65B0A91867852936_0A0123F8E85E5CE6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1C(CNCC1)=O" | 21 | "B25AAEEBC18AA91F" |
"C339E6158896553C_276A79B60122F802_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CC(=C1)F)Br" | 21 | "B25AAEEBC18AA91F" |
"80A5A0BC404B9649_CD0647584D944728_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=C(C)C=CS1)N" | 21 | "B25AAEEBC18AA91F" |
"E9698E23D8E98E07_582BDECC5AFB2831_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC1=C(CC)OC=CC1=O" | 21 | "B25AAEEBC18AA91F" |
"AFDBADF665994ACA_A8C9724860E9376A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(CC)(CC)CN" | 21 | "B25AAEEBC18AA91F" |
"7F51DB2190F2611D_80EB75BF18C196A8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"B425236D235CB8DF_1895C393A2FF1827_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=NN=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"8F1E101343C47FF5_2B9EDED441B597F5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"8716F30DC563695F_CCB6B8BCACC25986_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCC(C)C1" | 21 | "B25AAEEBC18AA91F" |
"F307AC7C357A9234_79E78C3B03AF7508_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C=C(C=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"736132FD6B74F805_DE5ED8256F63A2F9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCN(C)C1" | 21 | "B25AAEEBC18AA91F" |
"3337853B24303641_36E550111CE160FE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(N)CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"14A6B9A966FE077F_591A311791DCB947_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCN(C(C)=O)C1" | 21 | "B25AAEEBC18AA91F" |
"948B73EAF91D20A1_4F15DEA9A4584778_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC12CCOCC2" | 21 | "B25AAEEBC18AA91F" |
"16C2032408B560DE_D62D1A7826347E4E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCC[S]1(=O)=O" | 21 | "B25AAEEBC18AA91F" |
"F5F3D6AAD29179E3_712068D26A63B878_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C[N]1CCC" | 21 | "B25AAEEBC18AA91F" |
"F72477D63A4367BA_CFA442D9FBBAE3E4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCCCCC" | 21 | "B25AAEEBC18AA91F" |
"F4D364DF8F81E0B2_4EA20FAB1A093488_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCCN1CC" | 21 | "B25AAEEBC18AA91F" |
"4A265F6471E4A787_EE7AF328DC9191F6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=CC=C1)F)I" | 21 | "B25AAEEBC18AA91F" |
"5DFC3292CD2D5C0A_AA9A528D6F3A4D84_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC=CC1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"0B30C3647DE8938D_12064B52B98AEFD4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN(C)CC(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"639784ED925CD324_B66FFAEDBC5EF462_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN(C(OCC)=O)C" | 21 | "B25AAEEBC18AA91F" |
"0973EC91D47F2DCB_BE0A8B28705D3600_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCC(C)(C)C1" | 21 | "B25AAEEBC18AA91F" |
"D1E716302DA59355_D4FEA44771FDAE2D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN)CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"F4CBC9FBED5FB3F2_7CAF06C066370B20_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C(OC)C=C1" | 21 | "B25AAEEBC18AA91F" |
"628C33574E6069AA_7734DCCCCA38E48B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNCC1=CSC=C1" | 21 | "B25AAEEBC18AA91F" |
"C46A29719C5B6106_C91D5F096B249079_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C(=CC=C1)F" | 21 | "B25AAEEBC18AA91F" |
"815BD37F3F7B5EBE_BC8DD20CA124D6F1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(NCCOC)(C)C" | 21 | "B25AAEEBC18AA91F" |
"127978186318CBE7_B2689B6C79C3478B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=CC=N1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"59723DB393E761D7_51C94D2C32FC6AA5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCCCC1=O" | 21 | "B25AAEEBC18AA91F" |
"EE762F2B446A8ED4_A0B14B37FA5EE6E7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCNC(NCC)=O" | 21 | "B25AAEEBC18AA91F" |
"B6ABAF8E8A51CF74_2D9401A1DDC80EE1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(N)C1=CC=CS1" | 21 | "B25AAEEBC18AA91F" |
"F59838BAED478045_53B5E257150CAE1C_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCCNCC1" | 21 | "B25AAEEBC18AA91F" |
"FD705A69B76B5891_A79F06EEC009D6E0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=NC(=N1)N)N" | 21 | "B25AAEEBC18AA91F" |
"F1E677F1A1AF314C_D7C835CE8363FCB2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC(=CC=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"5CDDAA560C628FE1_C7FCBA3AE8E24D1A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1C=C(C)C(=N1)N" | 21 | "B25AAEEBC18AA91F" |
"C37ED84DA78AC9B5_4724EDC6289B4A6C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1COC(C)(C)O1" | 21 | "B25AAEEBC18AA91F" |
"F9A9AF3287BFE331_7AE310792C9864A7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(CN)C=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"784B98986F3DBA5E_5A896D9474D54794_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(CC(C)C)CN" | 21 | "B25AAEEBC18AA91F" |
"58A22FBDFBB6249C_5017E5C34FE1D5AF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(N)C2CCC1C2" | 21 | "B25AAEEBC18AA91F" |
"1CF24D3BE9354360_5DE082BCB386C649_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CN(CC)C(C1)=O" | 21 | "B25AAEEBC18AA91F" |
"ABDFD34AEE679F83_06F1F42ACD146D4B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCN1CCC" | 21 | "B25AAEEBC18AA91F" |
"338E7B26A85F284D_C89790E40849459E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCN(C)CC1" | 21 | "B25AAEEBC18AA91F" |
"F081A7ED46398285_DD41AF6B405A286C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC)CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"B909D71856D85E8E_F1BD6C6AF1D4048D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=CC=C1)F)Cl" | 21 | "B25AAEEBC18AA91F" |
"CDAA1B817C49B31E_0E77950E173F3710_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCC(C)CC1)N" | 21 | "B25AAEEBC18AA91F" |
"B7C1018BB6569C29_F225897E86602AA7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1(C)CCCN1" | 21 | "B25AAEEBC18AA91F" |
"61B75151A9C09DE8_ACC5C8BBD04176BB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CC2CCC1C2" | 21 | "B25AAEEBC18AA91F" |
"6B0C42ADDA423856_D3896081AAC9A528_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(C=C1)CCl" | 21 | "B25AAEEBC18AA91F" |
"C7A05C61EFB2E1CF_326321B8663251BF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCCCC1)C#N" | 21 | "B25AAEEBC18AA91F" |
"BC731CB96E5B01BF_24606EEAE7E7BC07_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN(CCC)CCC" | 21 | "B25AAEEBC18AA91F" |
"AC28DF4630C7C36E_3CE1A670C087A5AB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C[N]1C2CC2" | 21 | "B25AAEEBC18AA91F" |
"1FC6760E7900D115_EE31BA31D98FB5DC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)C1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"0AE67AF1CEBC6463_1BE3B3229AABEB3B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(SC)C=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"FE50BDF61AC1460A_E8F2C1B83E156EFD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COCC)CCC1" | 21 | "B25AAEEBC18AA91F" |
"6A287CE58C2930E5_3C04B22896B10031_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"D8BD74AAD1C0B5AE_27096065C37FE400_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=C[N](C)N=C1)N" | 21 | "B25AAEEBC18AA91F" |
"78ED952F50C026BD_25A23676D81A293B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=C(C)N=C1)N" | 21 | "B25AAEEBC18AA91F" |
"3DEC2E13216CB40E_10F9F00ACD63ACD0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=C(C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"2E038F30B69EF879_FA4CF237E2FF3D64_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"09BAF74249C1D49F_2FCB883B8C18BF56_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCOCC1)C#N" | 21 | "B25AAEEBC18AA91F" |
"05A4F887AF38E399_521EE190E870A6CD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C=CC(=C1)Br" | 21 | "B25AAEEBC18AA91F" |
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