product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B283CB525BC2279B_C4DFFC3A3E44CCEF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=CC=N[N]2C)N" | 21 | "3EDCF825CD89C2E2" |
"0E6760D9E5BD15F3_409BA6AD398AF83D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=NO2)C(C)C" | 21 | "3EDCF825CD89C2E2" |
"94936ED11D7E7143_71CE33A7782FCF8B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(F)(F)CC2" | 21 | "3EDCF825CD89C2E2" |
"85B21003AEA067BA_2C3A266C6841A988_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=CC(=C2)N" | 21 | "3EDCF825CD89C2E2" |
"0F05C087E18591D7_7E5B7E188380C52D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=CC(=C2)Cl)Br" | 21 | "3EDCF825CD89C2E2" |
"0AF2F865D878909D_66A0E719DADD6BA8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=C(C=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"2B85DCC71EB3C104_7C91C11C132D9313_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H](N)C2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"702074B6A2C19A9F_FE5A927CB93EDE47_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C[N](N=C2C)C" | 21 | "3EDCF825CD89C2E2" |
"71D8693C3B04C1AC_8C56473F14EC41CC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NC=C2)C#N" | 21 | "3EDCF825CD89C2E2" |
"12A0D051C16DC7FF_F1599B7261B5C281_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CCC(C)C2" | 21 | "3EDCF825CD89C2E2" |
"8F4AC23CF51BB179_E76A6FF0F0DBDA46_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=NC=NC=C2" | 21 | "3EDCF825CD89C2E2" |
"097AC999B1C04EF9_EEF939A17257F180_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)Br)N" | 21 | "3EDCF825CD89C2E2" |
"EAA836D130FB0519_560E8F013B978BFD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3=N[N]2CCCC2=C3" | 21 | "3EDCF825CD89C2E2" |
"FAEF748F59416FBC_8FEEB9074E6E960E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)C2COCCC2" | 21 | "3EDCF825CD89C2E2" |
"515A47B971989933_338BE6410144E19C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)C=NC=C2" | 21 | "3EDCF825CD89C2E2" |
"DAB5815600AA14DA_A820B5A405132AED_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)C2CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"BE2439F9AC8D87C9_2131B4487F46A9E5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=C(C)C=C2" | 21 | "3EDCF825CD89C2E2" |
"8327FFA0B38B867F_F2E4959A90F73656_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2=NC=NC=C2" | 21 | "3EDCF825CD89C2E2" |
"EBAF034516682D01_E6AF656641F41092_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCC2)NC3CC3" | 21 | "3EDCF825CD89C2E2" |
"0213F511669D8539_465E38F7996B1552_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)Cl)Br" | 21 | "3EDCF825CD89C2E2" |
"5F5349576A62248B_12827B6FA112FA01_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=CSC(=N2)C)N" | 21 | "3EDCF825CD89C2E2" |
"1CC7772CC2B9B9EE_0B62C3233B9244DC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3=C2CCC[N]2N=C3" | 21 | "3EDCF825CD89C2E2" |
"351B4159C6EB4B61_B962240DF5A8068A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C[N]2C(C)C" | 21 | "3EDCF825CD89C2E2" |
"416DFFE7F7CD4B78_5AD6C0666A8EB30F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CCCNCC2" | 21 | "3EDCF825CD89C2E2" |
"FB9701FF1E08F43D_F88DFC79DA31BF0F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CN(C)C(CC2)=O" | 21 | "3EDCF825CD89C2E2" |
"06D330F5EB65E13C_732D50AEE775A7F5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C(OC)=O)CCC2" | 21 | "3EDCF825CD89C2E2" |
"B06BC0A8E01174BC_E2D80D38072B47A1_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC(=CC=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"34C287536D9470A5_26BF28500207B63C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCC(C)(C)O2" | 21 | "3EDCF825CD89C2E2" |
"8E12A3BBDA059708_B608991A0233B65F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CN3CCC2CC3" | 21 | "3EDCF825CD89C2E2" |
"F5BDEAF451432C9D_876073D4B074FFBC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COC)CCCC2" | 21 | "3EDCF825CD89C2E2" |
"B982F90694634EAF_1E717E50AB8618EB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CCCN2C(C)=O" | 21 | "3EDCF825CD89C2E2" |
"2ABC11CB737B7E43_C5C63B42D981D307_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCNC(N)=O" | 21 | "3EDCF825CD89C2E2" |
"5AB322B3146E5985_5B6C9FF53043137D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=CC=C2)Br)Cl" | 21 | "3EDCF825CD89C2E2" |
"A43C89946E52F5A2_BB6050C454C603BE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=CC(=N2)C" | 21 | "3EDCF825CD89C2E2" |
"81980A8BBE308AB6_92B604CCD2D06890_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=CC(=C2)I)I" | 21 | "3EDCF825CD89C2E2" |
"7478010539F8AB43_FD2B07D0D4703DBF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=NC=C(C)C=C2" | 21 | "3EDCF825CD89C2E2" |
"5631820B239AFA3F_531286681C2F0F4A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)C2=CN=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"EBC4F6A3F6145293_866A64AD70E5E51F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=C2)Cl)I" | 21 | "3EDCF825CD89C2E2" |
"BC1D9DD991AFAEDC_D783A097114B1555_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=CC(=C2)CC" | 21 | "3EDCF825CD89C2E2" |
"38F79C551C5721DC_582F11BEA12DFBF1_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN3CC2(COC2)C3" | 21 | "3EDCF825CD89C2E2" |
"21A6DB325AB1F053_5B80BEEFD7F5842A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=NC(=C(S2)C)C" | 21 | "3EDCF825CD89C2E2" |
"036BE230746EBC66_DABBDE3EDFD39E30_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CN=CC(=N2)C" | 21 | "3EDCF825CD89C2E2" |
"7EE10DA8217E203F_97C7662BDD23B766_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)C2=NC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"5A136EB44ECB4756_48300B71091C3C08_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=N2)Br)Cl" | 21 | "3EDCF825CD89C2E2" |
"A9E4ED50BF9EE7D0_BF4F81B5A976E7AA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3CCC2CC3" | 21 | "3EDCF825CD89C2E2" |
"7AAFE59EBAC392E7_9908480E6FA630A8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3CCC2C=C3" | 21 | "3EDCF825CD89C2E2" |
"5DDFABD0C4EA2B4C_B481CE56D7129B84_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)C2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"EB2CE5C664A72A4C_930BCA353B1EF446_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(NC)C=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"72BFED3BD8017006_6E3F7397C0634D7D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CC)CC(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"61D741FBBB6B69C3_BC677CC0B9C8AD2E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C=C(N=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"578F4BA7B70BD8A8_7A7AFFE77A316E19_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=CC(=C2)Br)I" | 21 | "3EDCF825CD89C2E2" |
"256B7D811CFF98F3_3AE217F6EB05451D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2C[C@H]3CC[C@@H]2C=C3" | 21 | "3EDCF825CD89C2E2" |
"BB90288FD46FA79F_C3D6D9D06709CA29_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(=C2C)[Si](C)(C)C" | 21 | "3EDCF825CD89C2E2" |
"1FD4EBE642614A5E_52DC2FAA15954C16_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)N2CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"6BFFE8B78E4DBBDF_B18743C2026F34E7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCC2CCCO2" | 21 | "3EDCF825CD89C2E2" |
"FBED2A6E2BE2C155_37348DDAF1BFA04B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)SC(=N2)Br" | 21 | "3EDCF825CD89C2E2" |
"3CA6A83CBACDE196_8658D9F484E2360B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC#C[Si](C)(C)C" | 21 | "3EDCF825CD89C2E2" |
"507160C3BC233417_74F9D73931B75DE6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)CC(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"0999AE1E1D8FA930_656A7CCAAE9E4137_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=CC(=C2)C" | 21 | "3EDCF825CD89C2E2" |
"D6F898844D2A3109_62F9367B4F2E740F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCSC2=NC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"E4AEBB4F926B5E35_C206FB31D936A06C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCOCCF" | 21 | "3EDCF825CD89C2E2" |
"E0629833E3D5E4D9_82D0534D43B40304_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2NCCCC2C" | 21 | "3EDCF825CD89C2E2" |
"C78E6121EDDBEA8D_71D1907F2EE4EFF5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)C2CCCCN2" | 21 | "3EDCF825CD89C2E2" |
"44E85110B4DCC67B_F1857E4E7C0EB638_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)C2CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"FA1D0C0BD4B15D49_81300B322E9EF1E3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)[N]2C=CC=N2" | 21 | "3EDCF825CD89C2E2" |
"4726923A501EF5A7_DDFCBAFD8BF526D7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CN(CC2)CCC3" | 21 | "3EDCF825CD89C2E2" |
"3AD8BC4F8244C54B_5703A5F5463537AA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=C2)N)Br" | 21 | "3EDCF825CD89C2E2" |
"DB139640BF0E4A14_752EDC312DBD34D6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)N2CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"6452D4909B3E488A_171D5781EEBA5096_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)C2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"19A83FC426B83434_64C077E5A6C8A4B5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCC2OCC" | 21 | "3EDCF825CD89C2E2" |
"1546403A7EA49A93_2889EF38B44EA091_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=[N+](C)C=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"202AED51600F5E41_87BE7E76F9D3078D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(N)CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"323E8339505D53C6_0720DE6E21BF64C5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=C(C=C2)CF" | 21 | "3EDCF825CD89C2E2" |
"DDDE7BAAAE70A132_FA6098332BF2DDA9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCOCC=C" | 21 | "3EDCF825CD89C2E2" |
"3762951FC180110D_864E96589A35D314_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN)COCCN2" | 21 | "3EDCF825CD89C2E2" |
"3A9D1C542D71F1F6_B9CFD67B7DAAA0B4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=NS2)OC)Br" | 21 | "3EDCF825CD89C2E2" |
"9C65149F5EB6EB85_0D639393184F23D8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCN2C(C)(C)C" | 21 | "3EDCF825CD89C2E2" |
"D3D9DC810E9B97AF_16BE4344056E53D5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(OC)C2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"1910CF00BF8C9E96_90DDE72E0DF5F5A3_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC3(CN2)CC3" | 21 | "3EDCF825CD89C2E2" |
"DDDB735C56BED1A7_06A1307093DE8EC9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C(CC)(F)F)(C)C" | 21 | "3EDCF825CD89C2E2" |
"80843C4150E8200D_D54DAD8974335C0F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=CN=C[N]2C)N" | 21 | "3EDCF825CD89C2E2" |
"FC4153AEC74BB9EA_C7252CB4CDBDB0EA_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H](N)C2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"5A3E18840F711812_D6B9922B8A8FEEC0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NN=C2C)C" | 21 | "3EDCF825CD89C2E2" |
"4DB34F45E7A91AAB_AE4F2F53346C093A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NC=C2)OC" | 21 | "3EDCF825CD89C2E2" |
"688D5D299E506193_6288A8DF6B2FB948_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(CC)N=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"FD2FFB187B111716_1DE97BBA01369041_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C(OCC)=O)CC2" | 21 | "3EDCF825CD89C2E2" |
"EF8EDB3DFB46F207_12278C5FB70CF95D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=CS2)COC" | 21 | "3EDCF825CD89C2E2" |
"7F9CF1F5A5B4BE11_6B9149233EAF1C67_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C3CCC(C2)CN3" | 21 | "3EDCF825CD89C2E2" |
"38CA33F2AC94B0A3_203DECEB985E41A3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCSCC2=NC=CS2" | 21 | "3EDCF825CD89C2E2" |
"15B8B7635864702A_F46C1DDB4EAAB7B9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCCC2(C)C" | 21 | "3EDCF825CD89C2E2" |
"E5084AD03EAED58D_55F8FC4D2C59ED65_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(C)(C)CN2" | 21 | "3EDCF825CD89C2E2" |
"991A6A02511A0BE8_562839E49972EDED_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)SC(=C2)C" | 21 | "3EDCF825CD89C2E2" |
"0515B37134026A6D_B7BC79428002BA79_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NN=C(C(C)C)S2" | 21 | "3EDCF825CD89C2E2" |
"E19EFE9DCCE369FE_D532FC21F285C5B7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)F)Cl" | 21 | "3EDCF825CD89C2E2" |
"D8FDB74F5F052FCA_90CB20F0C8446E25_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)N=CC(=C2)F" | 21 | "3EDCF825CD89C2E2" |
"1D5C42581B5E1BE6_0E435E5CC036770F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2CCCN2C(N)=O" | 21 | "3EDCF825CD89C2E2" |
"E5084AD03EAED58D_695F2FE380AFA9A1_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(CN2)(C)C" | 21 | "3EDCF825CD89C2E2" |
"BF20D2FA805EB7E1_2AECDF20DBC1577B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=CC=C2I" | 21 | "3EDCF825CD89C2E2" |
"FB7A5C36344F891A_665F4ED82B6407EF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=NO2)C(F)F" | 21 | "3EDCF825CD89C2E2" |
"1CD47B75BCC8655F_481DFB3B6E24E864_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC#CC2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
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