product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B70CF1D970E47AC7_9DA24976CF16B200_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC(C(C)=C)=O" | 21 | "7D146594C2DA1C1D" |
"C91DDD57ED87063F_B5C76CED904C7C8E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(NC)CCCC3" | 21 | "7D146594C2DA1C1D" |
"07F0F36625D0EAA1_DF0AA604179C5785_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3OCCN(C)C3" | 21 | "7D146594C2DA1C1D" |
"4A8FD5ADD92AB78D_8CFD06E07851C638_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C(C)C=C3" | 21 | "7D146594C2DA1C1D" |
"0D43D7C966051319_DE73DA937A9B8E60_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NO3)OC" | 21 | "7D146594C2DA1C1D" |
"C228107379150294_4EDFC51CE6ADFE59_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3CCNC3" | 21 | "7D146594C2DA1C1D" |
"DD459E8CF2ADD8A9_3410E3C55EE0A84E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=CC(=N3)N" | 21 | "7D146594C2DA1C1D" |
"4C5FE8A52DC9ABDF_3B1E97CF2288EBB9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=CC(=C3)C" | 21 | "7D146594C2DA1C1D" |
"E9532C01A5936A5F_EDE657CA7F94BE38_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=NC=C3)F" | 21 | "7D146594C2DA1C1D" |
"BEF152A9EB59D0FB_D56C46433D86B791_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)SC(=C3)C" | 21 | "7D146594C2DA1C1D" |
"EBADA2FE501ED9BE_016AF8AABECCC002_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC(N(C)C)=O" | 21 | "7D146594C2DA1C1D" |
"A161AA5067C1225B_4C1311C712BBED4E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCC3CCC3" | 21 | "7D146594C2DA1C1D" |
"2FA1AB13B9F97518_985EED4C359A55FF_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCNCC3)N" | 21 | "7D146594C2DA1C1D" |
"30654AC642C2DBCD_565D6319082689FE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3(C)CC3(F)Cl" | 21 | "7D146594C2DA1C1D" |
"4FB63706B87EF180_48492A7ECC424CD7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCNC3C" | 21 | "7D146594C2DA1C1D" |
"6C2E17D148463F19_0A349E321B30538C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(OC)CC(C)C" | 21 | "7D146594C2DA1C1D" |
"8B38D50EB9B476B0_7F3033EFF8ED86FA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCC(C)C" | 21 | "7D146594C2DA1C1D" |
"D22BB6BC18C5E5F7_6642D7C76586445B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CSC(=N3)C" | 21 | "7D146594C2DA1C1D" |
"1CD6DFB96B4FE086_9AD59B6EEBE6ACED_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)OC(=N3)C" | 21 | "7D146594C2DA1C1D" |
"3904D428F7D1B4AD_61AE392A58136C20_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=C[N](C)N=N3" | 21 | "7D146594C2DA1C1D" |
"B5AB2B0117A7D664_26CD7543DC17733C_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CSCCN3" | 21 | "7D146594C2DA1C1D" |
"589CE0594AE8E35E_0B0102E8CCF53A35_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC4CCC3CC3C4" | 21 | "7D146594C2DA1C1D" |
"88DB342862308552_C58F2A1ABFC34A9C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(OC)CCOC3" | 21 | "7D146594C2DA1C1D" |
"D17D66DE54D4E271_9DE2DB6D7095B222_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)CC(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"5C4F7B13FCC83395_64D34C1EA2F69805_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NS3)OC" | 21 | "7D146594C2DA1C1D" |
"B383D89AEC772CC9_B18F56B7EC30B950_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC)CC(F)F" | 21 | "7D146594C2DA1C1D" |
"0FE9008836199E87_C6AFAAFC55EB1D6E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=NN=C(C)O3" | 21 | "7D146594C2DA1C1D" |
"D2740A2E33C53C7B_97B4942BAB0D4F3D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(C)(C)C3CC3" | 21 | "7D146594C2DA1C1D" |
"20768307D55EC214_D49564C78952A443_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCOC3)C#N" | 21 | "7D146594C2DA1C1D" |
"B5F173483138B386_D85E2E7FB98433A7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCN)CCC3" | 21 | "7D146594C2DA1C1D" |
"3A979031CCA6E69C_0FCEC187A76BD4CD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCN(C)C3" | 21 | "7D146594C2DA1C1D" |
"CC96F6D9C584E938_2A1131A2DA8697AC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC(CC)C)N" | 21 | "7D146594C2DA1C1D" |
"ACCF13E8FC7BDFC1_94CFD12A3C94B327_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNC(N(C)C)=O" | 21 | "7D146594C2DA1C1D" |
"D483C81726EE78C5_A6BAE3ED5520025F_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(OC)=O)(C)N" | 21 | "7D146594C2DA1C1D" |
"5771E4F1CC271715_D9BDD5BA82BB8CB4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)CC(F)F" | 21 | "7D146594C2DA1C1D" |
"6B7E6B17DAA45924_7B9F77B65614AA0A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N=[S](C)(=O)C)=O" | 21 | "7D146594C2DA1C1D" |
"A8431C9F9D93997F_FE75A950A723EB22_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC3CC3(F)F" | 21 | "7D146594C2DA1C1D" |
"48673ABD7549993E_E55D8B5EF2A651C8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3C(C)(C)C3(F)F" | 21 | "7D146594C2DA1C1D" |
"2A9579C2F3710564_7BE9FF902F94BE6C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=CN=CS3" | 21 | "7D146594C2DA1C1D" |
"ABE732C69B7619F6_264DDEEAB313F2D0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3CCN([C@@H]3C)C" | 21 | "7D146594C2DA1C1D" |
"E1CA7757ED97A8BD_8556EF27584A55D3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCN3C4CC4" | 21 | "7D146594C2DA1C1D" |
"CBCA53DE909222B1_95A72AF6B6043CBA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C([N]3C)Cl" | 21 | "7D146594C2DA1C1D" |
"FADB8D7C62E1BD0A_C58398BF6DB1545F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCC3C" | 21 | "7D146594C2DA1C1D" |
"91D61CDABF895054_2626B0D06CB357CD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCCN=[N]#N" | 21 | "7D146594C2DA1C1D" |
"5CB219823F039E2F_CF424E56AA7358BD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCN(C)C3=O" | 21 | "7D146594C2DA1C1D" |
"6C5F68E0E40483C4_B5785573C8321920_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC#N)COC3" | 21 | "7D146594C2DA1C1D" |
"01E99E285EE8C08A_2F1E363013D10765_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCC(F)CC3" | 21 | "7D146594C2DA1C1D" |
"A22996AE77AD95DF_FAB53773CCE4C338_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=N[N](C)C=C3" | 21 | "7D146594C2DA1C1D" |
"AF156B955BA229A1_90411664136966E4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCC[S]3(=O)=O" | 21 | "7D146594C2DA1C1D" |
"2229845EEB371B9E_F5938F4DA663F7CE_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3C[C@@H](C)NCC3" | 21 | "7D146594C2DA1C1D" |
"4E5A5B032743484B_571A0F0D1EF1DFAC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(OC)C3CCC3" | 21 | "7D146594C2DA1C1D" |
"B266224448AF93C5_90C01CDE02C684A1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CN)CC3CC3" | 21 | "7D146594C2DA1C1D" |
"590C08E2C1E4024C_CD043585718003A5_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=CC(=C3)C" | 21 | "7D146594C2DA1C1D" |
"944D134C7212E19F_08988939AB396D2C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NC=C3)C" | 21 | "7D146594C2DA1C1D" |
"775102BD22ACE40C_EE54B9E7FE96FFE2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(CC)S3" | 21 | "7D146594C2DA1C1D" |
"7E8F2934B0274A17_1554898D2089056D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC(CCC)C" | 21 | "7D146594C2DA1C1D" |
"FF4B6BED0CD17493_0FCABEF9C51F09CD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3NCCN(C)C3" | 21 | "7D146594C2DA1C1D" |
"9A5D71D11869636E_F11777211FE6E3A3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@H](C)CCN3" | 21 | "7D146594C2DA1C1D" |
"F2418E38608F4193_93A3FA8585C1601B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=CC=CO3" | 21 | "7D146594C2DA1C1D" |
"6FCA368D63B05195_CF62733E248F576E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=CC(=C3)N" | 21 | "7D146594C2DA1C1D" |
"70A2200A754AB3BE_B242F3166FF4EA6F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)COC(=O)N3" | 21 | "7D146594C2DA1C1D" |
"7044D33E4C823BAA_BF560DCB5C353C81_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=CC(=C3)Br" | 21 | "7D146594C2DA1C1D" |
"09FFC39E0053C0B3_E970416BB33D461E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(OCC)C3CC3" | 21 | "7D146594C2DA1C1D" |
"D1FFEF9A7D730E61_D5314A480F279565_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC3C(C)(C)C" | 21 | "7D146594C2DA1C1D" |
"D82D4BA867EE1374_274869407CCDE2AC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3C4CCCCC34" | 21 | "7D146594C2DA1C1D" |
"D7AF3DD31A46F0BF_960D80B61871C10A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(OCC)CCC3" | 21 | "7D146594C2DA1C1D" |
"7D29943C698CB8D7_3968E80E14BB14C7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CCC(C)C)N" | 21 | "7D146594C2DA1C1D" |
"838041CFFEFDC3B2_D708397BC3741AF2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCCOC3" | 21 | "7D146594C2DA1C1D" |
"E18FF0BA30A238C2_9FF7C46B1A9A0E52_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NC=C3)F" | 21 | "7D146594C2DA1C1D" |
"A6A76813976F7BA6_059F2AC1678078BF_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CN)CCCC3" | 21 | "7D146594C2DA1C1D" |
"4374022C7009D82E_D188B3948EE735B2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=N3)Cl" | 21 | "7D146594C2DA1C1D" |
"FF69E548C378EC9B_8F37D85AFEB2F149_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3[C@H](C)CCCN3" | 21 | "7D146594C2DA1C1D" |
"5AD7A50274E1B3C3_F2EE6A95506403E6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CN=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"2229845EEB371B9E_6720AB74E63CAA95_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3C[C@@H](C)NCC3" | 21 | "7D146594C2DA1C1D" |
"08761C27D040268A_148A74D26BA769D8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=N3)Br" | 21 | "7D146594C2DA1C1D" |
"8BB49A0C20BE6390_7DE12A2284203280_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3OCCO3" | 21 | "7D146594C2DA1C1D" |
"CBF1FAAE3838C01A_640BC9CD964FC769_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCSCC3CNC3" | 21 | "7D146594C2DA1C1D" |
"1288F3436F35A885_4FFDF9123DFF3A95_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC4CC3(CCN3)C4" | 21 | "7D146594C2DA1C1D" |
"C1E4A9D1D2AFE67C_92167A4AE2BB638D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC=C(C)O3" | 21 | "7D146594C2DA1C1D" |
"857EBAD2236180EF_C816995997E9ED93_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3N(C)CCNC3" | 21 | "7D146594C2DA1C1D" |
"A0CF4E7526750328_89AE9F0A80EAAF78_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC(C3)C4CC4" | 21 | "7D146594C2DA1C1D" |
"660091B933FEA1D9_8B48E4D108F9B4D9_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCNC3CCNC3" | 21 | "7D146594C2DA1C1D" |
"11DBB4370698377A_44317E7B598C75BB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N)N=CC=C3" | 21 | "7D146594C2DA1C1D" |
"671E80B1789A5543_2557EFE016B5A49B_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(N)C=C3" | 21 | "7D146594C2DA1C1D" |
"B2F2BF3EA52B6B88_2FFEB54C7FB0192E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(C)C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"241E3C04A6FFD489_5086CE82AD2DA589_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC4CC3(CC3)CO4" | 21 | "7D146594C2DA1C1D" |
"AA842622EA8E2C2F_7FD42F3E487E1810_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CSC(=C3C)C" | 21 | "7D146594C2DA1C1D" |
"DBED1E3208F2F4B0_5AFCDD3293D0C352_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=C(C=CS3)Br" | 21 | "7D146594C2DA1C1D" |
"ED823BCB3A1361A1_94D36B9097AFBD8B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3OCC(C)(C)C3" | 21 | "7D146594C2DA1C1D" |
"887C443887A97B4C_769B30B71759BA58_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3N(C)C(CC3)=O" | 21 | "7D146594C2DA1C1D" |
"64345F8F333D9F92_24BD731E52D47720_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[S](OCC)(=O)=O" | 21 | "7D146594C2DA1C1D" |
"4A567CF9D31A12E8_3FF038108B141798_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)N=CC=N3" | 21 | "7D146594C2DA1C1D" |
"93A95A7478677F8B_A86A1377C38DB5AD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3CCC[C@@H](C)N3" | 21 | "7D146594C2DA1C1D" |
"83E8CAA20C83B253_70243A5C36E98CAA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](C)N=C3Br" | 21 | "7D146594C2DA1C1D" |
"03486D4A5810575F_9F2CE8B86F5CD260_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3NCCOC3" | 21 | "7D146594C2DA1C1D" |
"671E80B1789A5543_B859D17C1F274A25_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(N)C=C3" | 21 | "7D146594C2DA1C1D" |
"8D49A81D201D4F38_DD1CB4829EC0A4BA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC(C(C)C)=O" | 21 | "7D146594C2DA1C1D" |
"6FE5B549333965A9_421C3AC452459521_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CNCCO3" | 21 | "7D146594C2DA1C1D" |
"7AF710B39DC466FD_569E8074787713BB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CC3CCCC4" | 21 | "7D146594C2DA1C1D" |
"D0EB2FE725D580BE_07A9461423AE785F_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3SCCNC3" | 21 | "7D146594C2DA1C1D" |
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