product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"FA380B5FE08BC4A7_6C7FF6C7EBE325B9_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC=C1)SC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"1FAD6AC90600687D_4D13CB93C8C21362_6031_UN" | "CC(C#N)C(=O)OCC1CCCCN1CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"6CE12F1CB08B9D6E_277C20BEA60D4F59_6031_UN" | "CC(C#N)C(=O)OCC1=NC(=CC=C1)C2=CC(=O)CCC2" | 21 | "1002475BC0CD2728" |
"A2C6B1340B0BAAC6_35EACA83524AFC81_6031_UN" | "CC(C#N)C(=O)OCC(C(OC)=O)C1=CC(=C(C=C1)Cl)Cl" | 21 | "1002475BC0CD2728" |
"1146D8B4F73C46BB_A847904AC8562F04_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC=C1)CC2CCNCC2" | 21 | "1002475BC0CD2728" |
"F40FD24D6A6BEC3E_98610A62BDA35BE3_6031_UN" | "CC(C#N)C(=O)OCC1=N[NH]C(=C1)C2=C(OC)C=CC=C2" | 21 | "1002475BC0CD2728" |
"159A856A456701EE_31C7B5BAED6BE19F_6031_UN" | "CC(C#N)C(=O)OCC(C1=CC(=C(OC)C=C1)OC)CN" | 21 | "1002475BC0CD2728" |
"4FC1A43E15966C8C_89911973567E5EE3_6031_UN" | "CC(C#N)C(=O)OCCC(N)C13CC2CC(CC(C1)C2)C3" | 21 | "1002475BC0CD2728" |
"F6360D923A76E001_7812B7DA9DCDDAC7_6031_UN" | "CC(C#N)C(=O)OCC(C)=CC1=CC(=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"5C2B75BA0633AB81_8C144F159DB810B0_6031_UN" | "CC(C#N)C(=O)OCCOC1=C(C=C([S](C)(=O)=O)C=C1)N" | 21 | "1002475BC0CD2728" |
"40084818EDAF0AAB_B5BA5997C117515A_6031_UN" | "CC(C#N)C(=O)OCCCNC2=N[N]1C(=CN=C1C=C2)I" | 21 | "1002475BC0CD2728" |
"8F0BCEBF8669B680_89C376C8239DA354_6031_UN" | "CC(C#N)C(=O)OCC2(CC1=CC=CC=C1)CCCNC2" | 21 | "1002475BC0CD2728" |
"C30BC0E3B340E15A_D4F05D4AACE4726D_6031_UN" | "CC(C#N)C(=O)OCCC1=C(CC(OCC)=O)C=CC=C1" | 21 | "1002475BC0CD2728" |
"BDA0B3358A2049CC_9752A56381F76B8D_6031_UN" | "CC(C#N)C(=O)OCC1=NC2=C([N]1CC)C=CC(=C2)OC" | 21 | "1002475BC0CD2728" |
"03276E8DD9224450_048C8F3541A1C372_6031_DP" | "CC(C#N)C(=O)OC[C@H]1C[C@H](CN1)O[Si](C)(C)C(C)(C)C" | 21 | "1002475BC0CD2728" |
"E7798A5FB6F14123_94A3DF9D167FD880_6031_UN" | "CC(C#N)C(=O)OCC2=C[N](CCC1=NC=CC=C1)N=N2" | 21 | "1002475BC0CD2728" |
"53C2137D35C56E88_8D72E6010E6D5F1A_6031_UN" | "CC(C#N)C(=O)OCC1(CCCC1)NCC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"10BA61FEBCECCD73_3946439CBFE137BA_6031_UN" | "CC(C#N)C(=O)OCC(N)C1=NC(=NO1)C2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"A0DD7BB77547CAEE_AEDC54C938E142AB_6031_UN" | "CC(C#N)C(=O)OCC2=C[N](CCC1=CC=CC=C1)N=N2" | 21 | "1002475BC0CD2728" |
"99AA6967120DE882_04C7CAD315789AAE_6031_UN" | "CC(C#N)C(=O)OCCC(N)C1=CC(=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"071B6574650AFE75_71F1C39EA2C7A6FD_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)OCCC(F)(F)F" | 21 | "1002475BC0CD2728" |
"DEAF75D8D2CE2433_36A5C38367556CF5_6031_UN" | "CC(C#N)C(=O)OCCCOC1=C(C(C)N)C=CC(=C1)Br" | 21 | "1002475BC0CD2728" |
"FFA11FFA2830E6CD_3CACA5513BEF74A6_6031_UN" | "CC(C#N)C(=O)OCC1=NN=C([N]1C)C2=CC=C(C=C2)F" | 21 | "1002475BC0CD2728" |
"A9C533C80A15A695_A720173414A55EED_6031_UN" | "CC(C#N)C(=O)OCCC1=C[N](N=N1)C2=C(C=CC=C2)F" | 21 | "1002475BC0CD2728" |
"0D1DC9890759F345_EAB4B8E670DD4F31_6031_UN" | "CC(C#N)C(=O)OCC1=CN=C(C=C1)OC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"8CB1995D78D03D5E_E6EDBC4C82664526_6031_UN" | "CC(C#N)C(=O)OCCCC(C)NCC1=C(C=CC=C1)Br" | 21 | "1002475BC0CD2728" |
"BEEF9AAD31594977_8E650815A666DD58_6031_UN" | "CC(C#N)C(=O)OCC1=C[NH]C2=C1C=C(OCCC)C=C2" | 21 | "1002475BC0CD2728" |
"BD8901E9C7AF51E1_73E99FCF57814ADB_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)SC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"82CC3A83C1B0020C_57B62F0BFAD7169C_6031_UN" | "CC(C#N)C(=O)OCC1CN(C(=O)C1)C2=CC=C(C=C2)Br" | 21 | "1002475BC0CD2728" |
"DE6C022B1B8D2808_924FFBBB41CAC08B_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC=C1)OC2=CN=CC=C2" | 21 | "1002475BC0CD2728" |
"1B1A2EA3D570C113_BC6924E5229D1D6B_6031_UN" | "CC(C#N)C(=O)OCCC2=C[N](CC1=CC=CC=C1)N=N2" | 21 | "1002475BC0CD2728" |
"EEB73EDEC74AB934_63BD737FD367B258_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(OCCCCCC)C=C1" | 21 | "1002475BC0CD2728" |
"46499DDD95A9B486_EC4CB336F777D05C_6031_UN" | "CC(C#N)C(=O)OCCN1CCN(CC1)C(=O)C2CCC2" | 21 | "1002475BC0CD2728" |
"B9FE53DF8B957B04_EDF031D954A3E9EB_6031_UN" | "CC(C#N)C(=O)OCC(C)[N]1C(=NC2=C1C=CC(=C2)N)C" | 21 | "1002475BC0CD2728" |
"3D1A235DD54D3EB7_17922FD7D2F22479_6031_UN" | "CC(C#N)C(=O)OCCOC1=C(OC)C=C(C=C1)C(C)N" | 21 | "1002475BC0CD2728" |
"BCD17A7A7F9DE5EE_8473F650A62E66CD_6031_UN" | "CC(C#N)C(=O)OCC(CC1=CC(=C(OC)C=C1)Br)CN" | 21 | "1002475BC0CD2728" |
"0932BBAFF45E3C2F_3DBC0078578BB2EA_6031_UN" | "CC(C#N)C(=O)OCC2=NC1=C(C=CC(=C1)C(F)(F)F)S2" | 21 | "1002475BC0CD2728" |
"DAC537E585FF1886_5A0D0CB7A88FDF53_6031_UN" | "CC(C#N)C(=O)OCC(CC1=CC(=C(OC)C=C1)Br)C#N" | 21 | "1002475BC0CD2728" |
"7528314436B54563_A39AF799A5D2F26B_6031_UN" | "CC(C#N)C(=O)OCC2=CN=C(CCC1=CC=CC=C1)S2" | 21 | "1002475BC0CD2728" |
"267561D8A6DA2E5B_67D5C95516890249_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"AF099EA0D820EF42_C1D0D99B1B64BF70_6031_UN" | "CC(C#N)C(=O)OCC2(C(N)C1=CC=CC=C1)CCCC2" | 21 | "1002475BC0CD2728" |
"3223D2D2009D5A90_01631B95A5498E78_6031_UN" | "CC(C#N)C(=O)OCC(CC1=C(OC)C=CC(=C1)Br)CN" | 21 | "1002475BC0CD2728" |
"3223D2D2009D5A90_D51714828B020520_6031_DP" | "CC(C#N)C(=O)OCC(CC1=C(OC)C=CC(=C1)Br)CN" | 21 | "1002475BC0CD2728" |
"C4FE02FF1B2CAA2E_6A091007F736B787_6031_UN" | "CC(C#N)C(=O)OCC1=CSC(=N1)C2=CC=C(OC)C=C2" | 21 | "1002475BC0CD2728" |
"5FF7ECCDAADB900B_B3EC914A67998242_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)CN2CCCCC2" | 21 | "1002475BC0CD2728" |
"563F74B633C46BC3_1AB4F02917DCFF7A_6031_UN" | "CC(C#N)C(=O)OCCNC2=C1C=CC=CC1=NC(=N2)Cl" | 21 | "1002475BC0CD2728" |
"E0F6BE6CDE88BE65_9D7E1BEB0639B20C_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC=C1)OCC2CCCO2" | 21 | "1002475BC0CD2728" |
"1429FA629A6B7506_01733AE9F3019624_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC=C1)CN2CCCCC2" | 21 | "1002475BC0CD2728" |
"DC888FE493B848E0_1358B44A229D563D_6031_UN" | "CC(C#N)C(=O)OCC1CCN(CC1)C2=C(C=CC=C2)F" | 21 | "1002475BC0CD2728" |
"1A5EC0FF5F42FCDA_80824DC6FAFBE2EE_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](C=C1)CCC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"42DEF2AC696887D7_34189E63C292A475_6031_UN" | "CC(C#N)C(=O)OC[C@H]2SC[C@@H](N1C(N=C(N)C=C1)=O)O2" | 21 | "1002475BC0CD2728" |
"BCD17A7A7F9DE5EE_E3DC0E0F40804ED1_6031_DP" | "CC(C#N)C(=O)OCC(CC1=CC(=C(OC)C=C1)Br)CN" | 21 | "1002475BC0CD2728" |
"C8F3DA1733F0CB8A_E73202A03833D993_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC(=C1)F)N2CCOCC2" | 21 | "1002475BC0CD2728" |
"4F312A3921A7901B_9B2710133C4DA7AA_6031_UN" | "CC(C#N)C(=O)OCC2COC1=C(C=C(C=C1)[N](=O)=O)O2" | 21 | "1002475BC0CD2728" |
"65710FBE40939D28_BC29D757024CD785_6031_UN" | "CC(C#N)C(=O)OCC2CCN(C1=CC=C(OC)C=C1)C2" | 21 | "1002475BC0CD2728" |
"17B2D704DCFDCA40_D029FD78F0EFE5A7_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)CN2CCOCC2" | 21 | "1002475BC0CD2728" |
"0F59E63A5834486C_0F16BED1FC212E27_6031_UN" | "CC(C#N)C(=O)OCC2(C(N)C1=CC=CC=C1)CC=CC2" | 21 | "1002475BC0CD2728" |
"1075FF66411D2E37_CF5BD17632BD3248_6031_UN" | "CC(C#N)C(=O)OCCOC1=N[N](C(=C1C(OC)=O)N)C" | 21 | "1002475BC0CD2728" |
"B2B5B376CE1B3227_8159CB670CFFA8DB_6031_UN" | "CC(C#N)C(=O)OCCNC1=CC(=C(C=C1)F)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"91F02338B96B2118_2BE93E1F0BBD11D1_6031_UN" | "CC(C#N)C(=O)OCC1=C(N)[N](N=N1)CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"70C8A34BB6320D7F_900C82AA7FF78CE5_6031_UN" | "CC(C#N)C(=O)OCCC#CC1=CN=C(C(OC)=O)C=C1" | 21 | "1002475BC0CD2728" |
"97D64EC134179663_2B0EF71C14B85109_6031_UN" | "CC(C#N)C(=O)OCC(C)C1CCN(CC1)CCCCN" | 21 | "1002475BC0CD2728" |
"3E273374DEBE44B0_8E75A71F75524273_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)C2NC(=O)NC2=O" | 21 | "1002475BC0CD2728" |
"541DE7ECD8158A9B_C666C6BEFA26FAA1_6031_UN" | "CC(C#N)C(=O)OCC2CCN(C1=CC(=C(C=C1)F)C)C2" | 21 | "1002475BC0CD2728" |
"8E862FA5DFFCC655_A1FB20C64EFC48E8_6031_UN" | "CC(C#N)C(=O)OCC2=NC1=C(C=CC(=C1)C(OC)=O)[NH]2" | 21 | "1002475BC0CD2728" |
"349E932A6AA55831_F99BC1B3B94D7ADD_6031_UN" | "CC(C#N)C(=O)OC[C@@H]1CCCO[C@H]1C2=CC=N[N]2CC" | 21 | "1002475BC0CD2728" |
"075C2A1A5334EC80_CD88888E79123AF3_6031_UN" | "CC(C#N)C(=O)OC[C@@H]1CCCO[C@H]1C2=C[N](CC)N=C2" | 21 | "1002475BC0CD2728" |
"1574173F49FBE127_F29B51AB957284CD_6031_UN" | "CC(C#N)C(=O)OCC(C)(C)C1=CC2=C(C=C1)CCCC2" | 21 | "1002475BC0CD2728" |
"8DF30F19A71FA61D_0A3219AF13DA08B0_6031_UN" | "CC(C#N)C(=O)OCCC(C)C1=CC2=C(C=C1)CCCC2" | 21 | "1002475BC0CD2728" |
"04DF93F713CC1EB9_214D3B1DDD47620C_6031_UN" | "CC(C#N)C(=O)OCC(C)(N)C1=CC(=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"131AD3B9B0F040F4_0911A11B850C08F0_6031_UN" | "CC(C#N)C(=O)OCCCN2C(=O)C1=C(C=CC=C1)C2=O" | 21 | "1002475BC0CD2728" |
"3F4C9182B08A1B23_D6EAE8D468583043_6031_UN" | "CC(C#N)C(=O)OCCN1CCN(CC[S](=O)(=O)O)CC1" | 21 | "1002475BC0CD2728" |
"03CC29A06574DE4A_709E60A1E35407CF_6031_DP" | "CC(C#N)C(=O)OCC1=CC=CC(=C1)[N]2C=C(CN)N=N2" | 21 | "1002475BC0CD2728" |
"CBCE3607D1482D23_B6FF2C510A2BF7E0_6031_UN" | "CC(C#N)C(=O)OCCN1C=C(C(N)=NO)C(NC1=O)=O" | 21 | "1002475BC0CD2728" |
"E49BF22EEFF429B7_DA1EC687408DBA00_6031_UN" | "CC(C#N)C(=O)OC[C@@H]1CN(C[C@H]1C)CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"C54271C6AC8859DC_CEE75888958A679B_6031_UN" | "CC(C#N)C(=O)OCCOC1=C(C=CC(=C1)C(OC)=O)N" | 21 | "1002475BC0CD2728" |
"4C556D0221F3E054_FD06D218A41043A1_6031_UN" | "CC(C#N)C(=O)OCC2CCN(C1=C(C=C(N)C=C1)Br)C2" | 21 | "1002475BC0CD2728" |
"13A098FD84C87253_03A0A2C6483846EC_6031_UN" | "CC(C#N)C(=O)OCCCCCOC1=C(C)C=CC(=C1)N" | 21 | "1002475BC0CD2728" |
"2B646EA43A46059B_0B6877D3632173AA_6031_UN" | "CC(C#N)C(=O)OCCCOCCOCCOCCOC" | 21 | "1002475BC0CD2728" |
"E644832FB190E63D_E997C382532FB8B1_6031_UN" | "CC(C#N)C(=O)OCC#CC1=NC=C(C=C1)OC(F)(F)F" | 21 | "1002475BC0CD2728" |
"33B73A55961669F0_3884FBC5951E63B2_6031_UN" | "CC(C#N)C(=O)OCCOC1(CN)CCC(CC1)C(F)F" | 21 | "1002475BC0CD2728" |
"EB09B78C411961D0_160BC49D045D3E82_6031_UN" | "CC(C#N)C(=O)OCC1=CN=N[N]1C2=C(C=CC(=C2)Cl)Cl" | 21 | "1002475BC0CD2728" |
"FA6805E58A01746C_0E79779DEC0AD713_6031_UN" | "CC(C#N)C(=O)OCC[N]1C(=C(C(OCC)=O)C(=N1)C)N" | 21 | "1002475BC0CD2728" |
"04B654406BCF11DB_92FD29A3F5E2D9A9_6031_UN" | "CC(C#N)C(=O)OC[C@H]1[C@@H](CCNC1)C2=CC=C(C=C2)F" | 21 | "1002475BC0CD2728" |
"1E81EFB8B173D0B8_53968C825C393492_6031_UN" | "CC(C#N)C(=O)OCC1=CN=C(C(C(C)C)C(C)C)C=C1" | 21 | "1002475BC0CD2728" |
"8276DF12EB27AD88_8F89B542B4B083EC_6031_UN" | "CC(C#N)C(=O)OCC1=NC=C2C(=C1)C3=C([NH]2)C=CC=C3" | 21 | "1002475BC0CD2728" |
"AB45C5B3721556E5_6B7E54366DFA821A_6031_UN" | "CC(C#N)C(=O)OCC1COCCN1CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"5A6E5783B1C26DF0_E94188373F6DC11E_6031_UN" | "CC(C#N)C(=O)OCC(OCCC)C1=C(C=C(C=C1)F)C" | 21 | "1002475BC0CD2728" |
"FABFABAF600FC314_F7DF2AF3D820D798_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)N(C)C" | 21 | "1002475BC0CD2728" |
"36338C7A479775B6_AC8F609CB5C74706_6031_UN" | "CC(C#N)C(=O)OCCNC1=C(C=C(N)C=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"E3B49F5F28965BB6_5674D3BAF768D2B7_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(OC)C=C1)OC2CCC2" | 21 | "1002475BC0CD2728" |
"5323060E849043BE_EB5665EC85EBD238_6031_UN" | "CC(C#N)C(=O)OCC(C)(N)C[N]1C2=C(N=C1)C=CC=C2" | 21 | "1002475BC0CD2728" |
"BD5A87C564A44675_A0C5202CC1A83DE0_6031_UN" | "CC(C#N)C(=O)OCC(C(C1=CN=C(OC)C=C1)N)(F)F" | 21 | "1002475BC0CD2728" |
"852E6A30B7B01481_B05672EDDBB1C0AC_6031_UN" | "CC(C#N)C(=O)OCC#CC1=CC=CC(=C1)OCCOC" | 21 | "1002475BC0CD2728" |
"FF94223EB5C6B793_5375E0C9B4D41AB4_6031_UN" | "CC(C#N)C(=O)OCC2=CCN(CC1=CC=CC=C1)CC2" | 21 | "1002475BC0CD2728" |
"0175123C6381E862_59B51DB8AD864A38_6031_UN" | "CC(C#N)C(=O)OCCOC1=CC(=C(N)C=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"E7C8C91918684C40_F0341ACE17ECD399_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=N1)C2=CC(=C(C=C2)F)Cl" | 21 | "1002475BC0CD2728" |
"D60F9BC9B2E89D7C_A81EC40A229EA5A1_6031_UN" | "CC(C#N)C(=O)OCCN2C(=NC1=C(C=CC=C1)C2=O)S" | 21 | "1002475BC0CD2728" |
"91E74E476E657353_A84BE83D2A01BE40_6031_UN" | "CC(C#N)C(=O)OCCCNC1=NC2=C([N]1C)C=CC=C2" | 21 | "1002475BC0CD2728" |
"87D49B680DC67FAD_4DEC6214844F97E8_6031_UN" | "CC(C#N)C(=O)OCCN1CCN(CC1)C2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
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