product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"428A606D157A3F5A_78E542E3F7D42526_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](CC2CC2)N=N3" | 21 | "09EE7350571D175E" |
"6956E5B41B240504_BC21BBF9354AEEB0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N(C)C)C=C2" | 21 | "09EE7350571D175E" |
"6313E71B2163AB9F_D554E697DDDEAA75_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(C)C)C(=C2)C" | 21 | "09EE7350571D175E" |
"7D7DE2BC004427A4_224CCD3521B61B2D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=NC(=N2)[N](=O)=O" | 21 | "09EE7350571D175E" |
"881C6E0DD4CCF196_C89A85BAEB65F822_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)Br" | 21 | "09EE7350571D175E" |
"AEDD24713D52EE06_BBF422E8ED3109E9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C[N](C)N=C2)N" | 21 | "09EE7350571D175E" |
"B212F812D2D4FE4F_C050BEA5B092CF5F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2NC(=O)C=CC2=O" | 21 | "09EE7350571D175E" |
"08FC8A2681075A0C_19BF8D2DBCE3ED30_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)C#N)Cl" | 21 | "09EE7350571D175E" |
"9861FF6933432059_32D2D75769D387A8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=CN=C2)Br" | 21 | "09EE7350571D175E" |
"3299529FB6E9E014_68ED74307DD67BD4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCOCCCCCl" | 21 | "09EE7350571D175E" |
"12449F187FD721B6_C0FFE1CC61D829C0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2Br)Cl" | 21 | "09EE7350571D175E" |
"B8B25A6965748494_E51C728377CB99C9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCCCC2" | 21 | "09EE7350571D175E" |
"74D2EE8E0E63AC6B_D1CB14C08255F772_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2C=NC=CC2=O" | 21 | "09EE7350571D175E" |
"C6AD0B0F2B972346_36B8C6F420DB1B0B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C3CCCC3" | 21 | "09EE7350571D175E" |
"9979ECD166E49284_E8DEE8CB33EE0AF2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN3CC2(COC2)C3" | 21 | "09EE7350571D175E" |
"AC06919A13E0550D_3945A4517DFD15C8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C(C)C)C2" | 21 | "09EE7350571D175E" |
"3DF1D0F089D98ED4_2EE423A6F7890479_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(SC)N=C2)Cl" | 21 | "09EE7350571D175E" |
"EDA5665F5BB3C322_66DBC1077A423373_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2NCC3" | 21 | "09EE7350571D175E" |
"3081FFCFB41DE891_62BE316EA76103A2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2C=C(N)C=CC2=O" | 21 | "09EE7350571D175E" |
"A724F68C25413AD8_9FBC649E9EFEF920_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)(C)C)N=C[NH]2" | 21 | "09EE7350571D175E" |
"6FB04101238A60FD_9C19B3F337B3E988_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C([S](C)(=O)=O)S2" | 21 | "09EE7350571D175E" |
"2D0BA03DDC9EFEF6_F180ECAAA3246CDF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(OCC(C)(C)F)(C)C" | 21 | "09EE7350571D175E" |
"7B12B0E149471B58_2A46C02552A65EDB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=C(C)C=N2)C" | 21 | "09EE7350571D175E" |
"CEF5DF1A3D88E4B3_00816DE395E8F051_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2F)Cl" | 21 | "09EE7350571D175E" |
"0EECE6F334752CB4_E97FF8D945A69129_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCCC2)O3" | 21 | "09EE7350571D175E" |
"7F638FEE3FDDDFDE_E3483232BABD5CE2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CCCC(C)=O)(C)C" | 21 | "09EE7350571D175E" |
"C5F736F9721A1AF2_BB01B87EE81975B1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2CCCC[N]2N=C3" | 21 | "09EE7350571D175E" |
"C4FC0C8F1CF99EC9_510607766EE99B9C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCOCC2=C3" | 21 | "09EE7350571D175E" |
"8824443BA0386E85_E6E42A40F7191C58_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC2N(C)C3" | 21 | "09EE7350571D175E" |
"B3D419AC5E93DE89_73C6EBBC840386F0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)OC)Cl" | 21 | "09EE7350571D175E" |
"81BD7E787C9DC550_464417C431DFDB15_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(C)(C)C)N=N2" | 21 | "09EE7350571D175E" |
"C83C88F053E71FD1_4B0125EB92DE234A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCC3=C2N=CC=C3" | 21 | "09EE7350571D175E" |
"B8F932F0018558F5_288355866BCB1E7C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=C(C=C2)F" | 21 | "09EE7350571D175E" |
"0939CB3C2733F5E9_AFBE297F06FE98D3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=CC=C2)Br" | 21 | "09EE7350571D175E" |
"45D87803C0E7E650_1F0FAB18A09E4621_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=CC=C2)Br" | 21 | "09EE7350571D175E" |
"EF198A6059312B21_B41ABAA3C9C9C7E3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=C2)F)Br" | 21 | "09EE7350571D175E" |
"FA2A6A652712CAA6_AB9A624D3A1AEFD2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC=C2)N3" | 21 | "09EE7350571D175E" |
"20651182D028F503_7E0661F3668C6643_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCOC2" | 21 | "09EE7350571D175E" |
"EABB2544BF424022_604A434496E00DDD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCN" | 21 | "09EE7350571D175E" |
"3CC3A53168C764BB_92964556FE9845E4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2C=CC=NC2=N3" | 21 | "09EE7350571D175E" |
"6914D4610B603413_52D3403A3F20F62B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C[NH]2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"070A572B08999272_0EF23C0F05C86CD5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C(C)(C)C)N=N2" | 21 | "09EE7350571D175E" |
"E87C42194C6FB457_E640F83010BB8A7B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CN=C2)O3" | 21 | "09EE7350571D175E" |
"DE3B92BCB65F0EAE_217B823203CA94EE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2[N](=O)=O" | 21 | "09EE7350571D175E" |
"A345389E511774EA_27EE1E9A43E37DA0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C(=CC=N2)Cl" | 21 | "09EE7350571D175E" |
"FE1C1A6B0755E085_4E2A7FCF2614C5B6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=NC=C2" | 21 | "09EE7350571D175E" |
"C15C8328F4F7CD7E_70DE3FC3AA422CDC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)C=CC=C2C" | 21 | "09EE7350571D175E" |
"EABB2544BF424022_EFAA81C5268BA845_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCN" | 21 | "09EE7350571D175E" |
"02DC7603BFC9CB67_0B74453A598FE860_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC)(CC)C(F)(F)F" | 21 | "09EE7350571D175E" |
"8A5E3C20A07DB18E_65D370F97D3FCEC9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=NC=C2)S3" | 21 | "09EE7350571D175E" |
"1721426D3D4695CE_B9CDB282C8F30DD2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC#CC2=NC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"B80FC3713D6429A0_62F95276CEEFF0F0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCSCC2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"AB9F5E6C2784C745_DD1831BCF37B4133_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCSCC2=NC=C[N]2C" | 21 | "09EE7350571D175E" |
"40466346079DE2DD_3E3BC27993C19FD3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2F)OC" | 21 | "09EE7350571D175E" |
"AF268BB6F6E79AFC_7503640756AA56A1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CCCCC2" | 21 | "09EE7350571D175E" |
"C53BF2317892B84C_2A05A18374E0A24F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC(=CN=C2)F" | 21 | "09EE7350571D175E" |
"709FB61CC227C6B0_270B1301D8CB0A10_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C(COC)O2" | 21 | "09EE7350571D175E" |
"92DB03E14B750255_AE48A3A77EDBC274_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)C#N" | 21 | "09EE7350571D175E" |
"108C8CC830CB3B7D_E297E775396B4A69_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC(=CC=C2)Cl" | 21 | "09EE7350571D175E" |
"EE828AD41659B43B_5EE5F9C79DDCF7FE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2CCOC" | 21 | "09EE7350571D175E" |
"123BFA06430AE9E4_250653D2A2BF79C6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)(CCC2)C)N" | 21 | "09EE7350571D175E" |
"7CEB9E201A98B116_122EA120A3206284_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C(C)C" | 21 | "09EE7350571D175E" |
"158C372EAB6FD510_805B3D8D06B66AE8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCCOCCOC" | 21 | "09EE7350571D175E" |
"419CDF6F8F87F0CB_9AE36CA7D0FF9F1F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2F)F" | 21 | "09EE7350571D175E" |
"AF4E5DD6820CE39F_89AF6D24B7EF2B5F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)C)N=CC=C2" | 21 | "09EE7350571D175E" |
"7F85EDEF52568E2D_F3AD36F211B320E8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC(=C2)OCC" | 21 | "09EE7350571D175E" |
"C856DE7CF97DC53E_98A2806E44EF7147_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCOCC2" | 21 | "09EE7350571D175E" |
"F26A970CD999E974_1D1881205BEB1670_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC#CC2=C(C=CC=C2)Cl" | 21 | "09EE7350571D175E" |
"3CF15F6761EBF1E2_391989B0A788C141_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC2=CCCC3=C2C(=NO3)C" | 21 | "09EE7350571D175E" |
"8D1240C24CED7E15_08205E234077915C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC)COC(CI)C2" | 21 | "09EE7350571D175E" |
"A98A871E604F9C06_AE597114D5ACF9E4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(OCC)CCOCC2" | 21 | "09EE7350571D175E" |
"CCAA3D87E9E80049_218EFE529C94B9DA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN(C)C2=O" | 21 | "09EE7350571D175E" |
"1818FF461A8F9D5A_483F611544523F81_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)CBr" | 21 | "09EE7350571D175E" |
"E264477FE6199BC8_029A6CB3C8AA262E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2Br)OC" | 21 | "09EE7350571D175E" |
"B4130C5BEFB6FFE4_057DAEC5522DE660_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2C)OC" | 21 | "09EE7350571D175E" |
"7689CFEE2EFD4E1C_15D9E8278747E10E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(S2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"061172C82B15A44C_2BB0B077D5C33590_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(O)=O)CCOCC2" | 21 | "09EE7350571D175E" |
"67B8BC538F99C74B_A7B3A965769B6BA7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2[C](=[C]=[C](C)C)C2(C)C" | 21 | "09EE7350571D175E" |
"A6A07B62F5090589_3B63C622C5E14607_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCOC2)O3" | 21 | "09EE7350571D175E" |
"4F23DDE2EBB4BAFA_618C7C7ACA1D7857_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCC#N" | 21 | "09EE7350571D175E" |
"F1DBFB1CAFEEFE93_70902C64DCFEA02E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]2CCCCC2=N3" | 21 | "09EE7350571D175E" |
"F080692653B2D812_445E6BF3313C451C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2OCCN(C(C)=O)C2" | 21 | "09EE7350571D175E" |
"A407E090FB876725_C342FB8EF60FD179_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"EAE38C06035D61A7_804159B910629673_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=C2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"CB2962BDBA4762A7_FDD3532FF5E66F24_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CN(CCN(C)C2)C" | 21 | "09EE7350571D175E" |
"CC8AEBACF5FBFAA8_C452617BE38A7EB3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(N(CC(OC)C2)C)C" | 21 | "09EE7350571D175E" |
"D992CEE2A6887CFD_62EC6AF68577DF79_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)Br)F)F" | 21 | "09EE7350571D175E" |
"66A8D8DDEEA0A8E7_227B8231FF97ECE1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(=C2)F)Br)F" | 21 | "09EE7350571D175E" |
"F81F3B9C1040DCCA_F6A0FB2568BF7AFE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)C=C2C)C" | 21 | "09EE7350571D175E" |
"ED6E4F156602DDBA_A7BBBD4B1F1E1F78_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C3CNC3" | 21 | "09EE7350571D175E" |
"9655FD521B188E71_85829B001FB32DCD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CCCC2)CO3" | 21 | "09EE7350571D175E" |
"285221E9BD0363C4_56A9BFE86133D262_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC=C2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"EF16194C15995ECD_419CC3945BA661F5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Cl" | 21 | "09EE7350571D175E" |
"94EBAF4C4CF5F6B9_B71EB2CD20837C10_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCSC2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"188A26DA66259B29_01B473CC24AE80BD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CCOCC2" | 21 | "09EE7350571D175E" |
"5094400A501F5997_7D1B22A9ECFE561F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C(F)(F)F" | 21 | "09EE7350571D175E" |
"D668FD68092B9A5B_9842B7679D89AC18_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OC)N=CC=C2" | 21 | "09EE7350571D175E" |
"3C096E1BC0E2E208_C0F2282C8FC41E09_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(OC)N=C2" | 21 | "09EE7350571D175E" |
"9E750339F07F1869_23621ECF55175EDA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2CC3CCC(C2)N3" | 21 | "09EE7350571D175E" |
"B05C01BD34551E5A_597EA73DE566ACA5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCCCCC2" | 21 | "09EE7350571D175E" |
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