product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"C82767576DA8BD52_F2FFA397820946EA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3CCC(C2)N3" | 21 | "3EDCF825CD89C2E2" |
"9DDCB6BBD97003CE_624B4CE87DF7C772_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=C2)Br)Br" | 21 | "3EDCF825CD89C2E2" |
"FB0E7EC7FF1EA970_171166E8B7967B7A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C=CC=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"5E8A172603B42521_13A3CEC3FC8525AD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=C(C)C=C2)F" | 21 | "3EDCF825CD89C2E2" |
"CF384C91B050AD24_F7135265D122AEA3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=CC=C2)Br)Br" | 21 | "3EDCF825CD89C2E2" |
"16AD15B51BEF22BA_6A158D9A52B07E77_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)C=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"8C74E98787F63CEE_38DDE8657EA768EC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(CC(C)(C)C)N" | 21 | "3EDCF825CD89C2E2" |
"E9A87AC43082BF4C_63980398DDD83F9D_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CNC(C2)(C)C" | 21 | "3EDCF825CD89C2E2" |
"15E43C0D212895CC_B80DBFBBCC9E1A2D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC(=CN=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"7247677C21CC6A4F_62E5FAEB97424870_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CC(CO2)CCC3" | 21 | "3EDCF825CD89C2E2" |
"6BAFAC6C668C03DF_1D62B36C3419F059_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(F)(F)C23CCC3" | 21 | "3EDCF825CD89C2E2" |
"E71BEDBC057DC413_87B4E8C31A0A2DCF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(C)(N)C(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"052703B736B64D14_BCFBB9AEAABA6D99_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C=NC=C2)F" | 21 | "3EDCF825CD89C2E2" |
"6501E576BEB67150_37837DF70F180B55_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCC2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"C3D7AB2BF7AF4121_9E93B036A1EA253D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CCCCN2C" | 21 | "3EDCF825CD89C2E2" |
"D9B70EB9FCB7D5D4_997C7DB7BE485E93_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=C(C)N=C2)C" | 21 | "3EDCF825CD89C2E2" |
"DD6167EFED67F99F_16987F4174CE9B68_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COC)CCCO2" | 21 | "3EDCF825CD89C2E2" |
"892AC5CAF32CFD1A_10D139578A9D36CF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC)CCCN2C" | 21 | "3EDCF825CD89C2E2" |
"FA443E43E63027D6_E27716935E2D4E31_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(NC)CCSCC2" | 21 | "3EDCF825CD89C2E2" |
"2832EF6AF965E319_09FEB675D4F160B9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC)CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"93CD77882B8C63E1_769119FCE48753AE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)Cl)C" | 21 | "3EDCF825CD89C2E2" |
"29E0BB2A78DC8016_597CA2CAEE33C525_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCN2CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"416DFFE7F7CD4B78_9326DCB5F2784295_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CCCNCC2" | 21 | "3EDCF825CD89C2E2" |
"EA50AF838FA9133D_63C3EE68C6D56382_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCC2CCCO2" | 21 | "3EDCF825CD89C2E2" |
"CDC53D0E8AC60ADB_55DA4E56AA39E315_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CCC(C)CC2" | 21 | "3EDCF825CD89C2E2" |
"3A7B0E1C26940CA6_4F009E0791089B7C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC(=N[N]2C)Br" | 21 | "3EDCF825CD89C2E2" |
"2C39B7CEB27B4426_47DC680A2D0DC760_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(OC(=C2C)C)C" | 21 | "3EDCF825CD89C2E2" |
"979E1228D52B7C4D_1A2640477F73DFD7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]3N[C@H]2CCO[C@H]2C3" | 21 | "3EDCF825CD89C2E2" |
"F99015679EE76603_9BA51E78F7F1C4A9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)C2=N[NH]C=C2" | 21 | "3EDCF825CD89C2E2" |
"0B0D27AF2D4029B5_D6A039C39056472E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3C2=C[NH]N=C2CN3" | 21 | "3EDCF825CD89C2E2" |
"BC3B44471864BFD6_3218847891D387C5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2(CCC2)C#N" | 21 | "3EDCF825CD89C2E2" |
"D685C6B8828853D1_AEC9A0689056B684_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)C2CCCO2" | 21 | "3EDCF825CD89C2E2" |
"68928DAC890EC4B3_9A1E352305D34773_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCCC2(C)C)N" | 21 | "3EDCF825CD89C2E2" |
"E8A590B77AA101AB_37A32868E58A4B40_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(ON=C2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"CED2EA4B73F996AA_CDA525E5F0B78FEA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(OC)N=CC=N2" | 21 | "3EDCF825CD89C2E2" |
"908668883B1A49E8_4A7A4F33D6C885ED_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CC(CN)(C2)OC3" | 21 | "3EDCF825CD89C2E2" |
"D4368A0DE65BC461_87099D1B086F10C2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC=C2Br)Br" | 21 | "3EDCF825CD89C2E2" |
"974A44853B5660B9_659C0F86BE46D678_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(CCNC2)(C)C" | 21 | "3EDCF825CD89C2E2" |
"83050925BCFB2F59_2B4EDF46154A7536_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[N]2C=C(CN)C=N2" | 21 | "3EDCF825CD89C2E2" |
"767D794A421FA67E_D325CC408C702EA6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=C(CN)C=C2" | 21 | "3EDCF825CD89C2E2" |
"2BA665BB48C6A735_ECAC0E5F4EF25012_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCCCN=[N]#N" | 21 | "3EDCF825CD89C2E2" |
"825F3B1CBDCE3FA0_8822B9152E66447B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=NC(=NO2)C)N" | 21 | "3EDCF825CD89C2E2" |
"AAADD55413BE3C51_11727B638356D3ED_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(F)(F)CO2" | 21 | "3EDCF825CD89C2E2" |
"1B50EE0251A277A0_7AB55FA337602231_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2CCCCO2" | 21 | "3EDCF825CD89C2E2" |
"21C7812861004B37_E29FE1CBF408D560_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(OC=N2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"7723669CE03C9F1B_4DEFA8B382240024_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=C2)C)F" | 21 | "3EDCF825CD89C2E2" |
"CDAAF86F545573D8_9E7713A25677C7E2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(OC)CNCCC2" | 21 | "3EDCF825CD89C2E2" |
"3270B6543ECF78EF_9EAED12648B0F404_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCCN(C)C2" | 21 | "3EDCF825CD89C2E2" |
"5CB25674E79EBB8D_0A45BC1A4FD7BB36_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2NCC3(C2)CCC3" | 21 | "3EDCF825CD89C2E2" |
"C0B7ADDD0087673C_2945F0D50222E8C7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC=CCCCCCC" | 21 | "3EDCF825CD89C2E2" |
"B6BFFA5D45964677_2582CEC19AF778AE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCSC2CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"118B4C01EAC8F874_62E920CE7675E7C9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H](C2=N[NH]C(=N2)C)N" | 21 | "3EDCF825CD89C2E2" |
"62EDCE8A45276B81_2C0F42BAFCD2BA07_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CN=C3CCC[N]23" | 21 | "3EDCF825CD89C2E2" |
"B92B91222403C408_7051A2AA1C383A2D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CC(CN2)CCC3" | 21 | "3EDCF825CD89C2E2" |
"2F312EDA39A98102_5AE7C78FCB8931F0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CCCC3CC23" | 21 | "3EDCF825CD89C2E2" |
"37917CCCBA6CF026_68DC361E8598BBA4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC(C)(CC2)C)N" | 21 | "3EDCF825CD89C2E2" |
"F5A361C2E3D186A5_1D2438B7E5CFEFE3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(C)(C)C(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"6CB3ED3628758689_A11E6EBA99D053F7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=C(C)N=CS2" | 21 | "3EDCF825CD89C2E2" |
"383A40B4CA511988_3D8755254CB36252_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN)C3(C2)CCC3" | 21 | "3EDCF825CD89C2E2" |
"6A8DB4BF24738A24_39DE9A1CD88979C2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CN=C(C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"3775772F14B3362A_949D198D5295F8CB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)N=C(C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"4B71F0E557B71E05_8697F7734EA3B536_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)CC2CCOC2" | 21 | "3EDCF825CD89C2E2" |
"8D0D66F6FA8C820E_91CA61760550F64B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]3N[C@H]2CCC[C@H]2C3" | 21 | "3EDCF825CD89C2E2" |
"6EE82F1DA557613F_502E03E44440CABA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC=C)CC=CC2" | 21 | "3EDCF825CD89C2E2" |
"DEE2C57663F477D3_5367A04E74419473_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3(CCN2)CC3" | 21 | "3EDCF825CD89C2E2" |
"D4C8B3347190DB5C_C9B60723346EFC09_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[N]2N=CC(=C2N)Br" | 21 | "3EDCF825CD89C2E2" |
"1F49B56735946F60_D1DB5F9420A18A75_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[N]2C=C(C#N)C=N2" | 21 | "3EDCF825CD89C2E2" |
"7714D51BBCBB4C8D_668DF4F70E5DF8C3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCC23COC3" | 21 | "3EDCF825CD89C2E2" |
"37ECAB28189657B2_DC26F96549BDA3F8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COC)CC=CC2" | 21 | "3EDCF825CD89C2E2" |
"CDB89448F68FECE9_5E094CA36DF4B5A9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CCC(CC2)CN3" | 21 | "3EDCF825CD89C2E2" |
"4131C8D44F5ADD1A_152210E653BA3063_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2[C@@H](CNC2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"8CFA04C7B11C5B6E_E04542BAD2C57EA4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C[N](C(C)C)N=C2" | 21 | "3EDCF825CD89C2E2" |
"29E0BB2A78DC8016_D9607B812E1AD493_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCN2CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"7D230E05B0823710_3DF83B2ACC0D55AC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC2=C(C)N(C=CC2=O)C" | 21 | "3EDCF825CD89C2E2" |
"48C9ED6A64270097_9ED29CF942EF1FA8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)C2CCC=CC2" | 21 | "3EDCF825CD89C2E2" |
"20F077502EBC5F4A_7C9B4A63A3725448_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC(F)F)CCC2" | 21 | "3EDCF825CD89C2E2" |
"ABBEC1898103D433_F038C88C69BCFD14_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)CC2=CC=CS2" | 21 | "3EDCF825CD89C2E2" |
"72302407B7708A97_AE9C21640E56765A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CN=C3SC=C[N]23" | 21 | "3EDCF825CD89C2E2" |
"CAD8AF78FB888E1D_1B6DC4BF8F5181DE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=C(C=C2)F" | 21 | "3EDCF825CD89C2E2" |
"ADF872E612A8B095_89FC30B20AE01B35_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(CCNCC2)N" | 21 | "3EDCF825CD89C2E2" |
"49F1141D381AA8FE_F25859EFA73225AB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[C@H]2CCCC[C@H]2N" | 21 | "3EDCF825CD89C2E2" |
"9D334E9354125F5F_45DDA66F39FC14ED_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)C2CCCCO2" | 21 | "3EDCF825CD89C2E2" |
"6817D069D439AA79_F47FD58210ED7C50_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2CCC3=NC=N[N]23" | 21 | "3EDCF825CD89C2E2" |
"3762951FC180110D_ADB4D9412DAE9442_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN)COCCN2" | 21 | "3EDCF825CD89C2E2" |
"EA22165DE35EE38B_7AD15A7012ADA542_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(NC)CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"DAB93C87D49CD056_10FCE5EAF99DE353_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC=C2F)Cl" | 21 | "3EDCF825CD89C2E2" |
"C8DC3751A316603E_1A699E115AF83CED_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(CCNC2)(F)F" | 21 | "3EDCF825CD89C2E2" |
"3C939B671E13B901_4D14F4F2193D0C40_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)N=CC(=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"EAFED5AD4C7588B9_EFB12886CB9EBD00_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CCCC2C" | 21 | "3EDCF825CD89C2E2" |
"3710415A06BFC54F_BD5CE81BAF618054_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=COC(=N2)OCC" | 21 | "3EDCF825CD89C2E2" |
"00A188A696BCB7BD_91C272048D814806_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)CC2=COC=C2" | 21 | "3EDCF825CD89C2E2" |
"E90BAB1534CB4FC9_0C90A87F6DAED340_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(N=CC=C2)F" | 21 | "3EDCF825CD89C2E2" |
"F4A450CE6DE82C9B_3970849008B514E3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)C2CCCN2" | 21 | "3EDCF825CD89C2E2" |
"A75E3A98A7AD042C_6DAC3D990A93D8BD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=CC=C2)Br)F" | 21 | "3EDCF825CD89C2E2" |
"837BF0A691D221C7_D8D2770B92510C2A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2C[C@@]2(C(OC)=O)Cl" | 21 | "3EDCF825CD89C2E2" |
"133D29CA1437662D_DF0F6AA7F1120650_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23OC(C)(C)C(C2)C3" | 21 | "3EDCF825CD89C2E2" |
"755EE6FF49C9D22F_495322E06A33F5C6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2NCC[C@@H](CC)C2" | 21 | "3EDCF825CD89C2E2" |
"2C76195ABCCBEB76_B3A54534C74B8E51_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CN=C(C=C2)F" | 21 | "3EDCF825CD89C2E2" |
"A8BEE29B495D9538_EB356E88393B49D2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=CN=C2Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"D17B24020EFAD095_F4E05E9672610124_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C3(CNC2)CCC3" | 21 | "3EDCF825CD89C2E2" |
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