product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"E63781DD50F26D05_91C510F96414306F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=CC(=C2)Br)F" | 21 | "3EDCF825CD89C2E2" |
"6D9D515B1501540D_73CC41C7E3E1CF7D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC(C(C)(C)C)C2" | 21 | "3EDCF825CD89C2E2" |
"3E3DF0BB595E2F82_62EA46C40854D4A0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(N(C)CCN2)=O" | 21 | "3EDCF825CD89C2E2" |
"7D29EA625F205F05_F9AC3A3156765AF0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C=NC=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"2E632720B83B3744_104EBE58660FE97D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@]23[C@@H](CNC2)CCO3" | 21 | "3EDCF825CD89C2E2" |
"BE8BD2712AFFAB19_7DF55C70B577746D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C(CC)C=C2" | 21 | "3EDCF825CD89C2E2" |
"16ACE26BC6719B65_1F79C17541AE8A6B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=NC=C2)F)F" | 21 | "3EDCF825CD89C2E2" |
"C73B3AED63E4F3DA_3DCE7A6DB108A7D8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NC(=N2)Cl)C" | 21 | "3EDCF825CD89C2E2" |
"DB0C91E181C489E3_410E19010CD05C35_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C=CC=N2)Br" | 21 | "3EDCF825CD89C2E2" |
"3D58B9D106568A9D_5627759AE8D14B9B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=CC=C2)C#C" | 21 | "3EDCF825CD89C2E2" |
"D9C22AB535C3AAE8_C868DF1A496B93F7_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=CC(=C2)F" | 21 | "3EDCF825CD89C2E2" |
"0A68AD7EC3E7D58F_80A2A1E1FA84B3F5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(N)CC(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"3CD1E8ED26411446_BDBBDB055AA8BD6F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=N2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"E84465A76436572E_8E793309F07C0C56_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CC[C@@H](CC2)C#C" | 21 | "3EDCF825CD89C2E2" |
"CD631F8B7C4073D9_A1F33D80EF24F40A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCCO2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"FE8B8F17A86273E4_BE2D4FB0382C3B80_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COC)CCC=C2" | 21 | "3EDCF825CD89C2E2" |
"B4E5262A8C713C86_B2EF6CE6D584FD86_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CC(C(C)C)C2" | 21 | "3EDCF825CD89C2E2" |
"DDB7C7B150E46FAB_BDA17B33475C9427_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN(C)C)COC2" | 21 | "3EDCF825CD89C2E2" |
"88DDFB64A2BDA324_9774E2A1B74A4253_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOC2CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"84657277665516DA_9C0DB2EE56C364A0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN(C)C)CCC2" | 21 | "3EDCF825CD89C2E2" |
"FB146D7AAC2B7155_8D288F66A161A759_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CC(CC)(C2)CO3" | 21 | "3EDCF825CD89C2E2" |
"6AA0ED112B4A84E6_88A423781BADF0B6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(N)CCCCCC2" | 21 | "3EDCF825CD89C2E2" |
"36E8A48065BADABE_C6E9910BB904CA5A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCCOCC2" | 21 | "3EDCF825CD89C2E2" |
"F3BCFCFEF21302F6_908AE9B0915F694A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(N)CCSCC2" | 21 | "3EDCF825CD89C2E2" |
"A46638CB0B337965_51B5752B4228DEAA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2CC[C@@H](CN)CC2" | 21 | "3EDCF825CD89C2E2" |
"03AFE283F72EDA40_96B81BC12C4863E2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=C(N=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"12A05C54DDAE97D5_3ED66DA8114377C4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)N2CCNC2=O" | 21 | "3EDCF825CD89C2E2" |
"392A82A13C555CDB_51EA3926D9127700_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC#CC2=NC=CN=C2" | 21 | "3EDCF825CD89C2E2" |
"C98F7A07DF2B640B_830E83C0FFA0CBD6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=C2)N)F" | 21 | "3EDCF825CD89C2E2" |
"3424201340903015_CCDB734FA4D1CB90_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC#CC2=NC=CC=N2" | 21 | "3EDCF825CD89C2E2" |
"93248B2FC44B53BE_9FC7D1FC355F23CE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCNCCN" | 21 | "3EDCF825CD89C2E2" |
"B5624BAA5396BE98_C7BF3E6F7619207E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NN=C3CCC[N]23" | 21 | "3EDCF825CD89C2E2" |
"0E99FF2956EE5908_7F94B5EE6176CB94_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=C(N)[NH]N=C2" | 21 | "3EDCF825CD89C2E2" |
"56C32079DF0289F5_F36D895F1451C59A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC(C2)C(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"5C769C5E55A51318_4D72C97D162816EA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(N)C=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"8919CB5B7E4D7889_1B5D47558BE26D1C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(N)C[S](C2)(=O)=O" | 21 | "3EDCF825CD89C2E2" |
"847ADEAFCE1D9D2B_E9E987AB66AB0CDA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCC(F)(F)C2" | 21 | "3EDCF825CD89C2E2" |
"44D4679D3D20D675_2B0C76BE0859D90A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(OC)CC2" | 21 | "3EDCF825CD89C2E2" |
"5056C35325A47050_F1FAFDBB8DE2E9BD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(N)CCCSC2" | 21 | "3EDCF825CD89C2E2" |
"DD90466484584B2B_7BB387439B9FF8B0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC23CCCCC3" | 21 | "3EDCF825CD89C2E2" |
"282C84B0D90E2B9E_0B786081712F8815_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CC(C)(C)C)CN" | 21 | "3EDCF825CD89C2E2" |
"942E92F823798276_98C52346B49F6C55_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CCC[C@H]2N(C)C" | 21 | "3EDCF825CD89C2E2" |
"75701D7E6584CAC5_71147E90D2ADA1AD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2C[C@H](N)CCC2" | 21 | "3EDCF825CD89C2E2" |
"02FB046A106483AE_08877B94D2FBB6BA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2CCCN2C(C)=O" | 21 | "3EDCF825CD89C2E2" |
"E9F69AA9F6D0150B_3F1B7338EED23BED_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC35C2C6C4C2C3C4C56" | 21 | "3EDCF825CD89C2E2" |
"B8896474E3804E14_4B266CAD7DFDC392_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C)NCC(C2)(F)F" | 21 | "3EDCF825CD89C2E2" |
"1449D402723E88F2_E30D433216E399B4_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2CCNCC2)F" | 21 | "3EDCF825CD89C2E2" |
"9B803A13ED640956_B61BA5BF3D2AEF67_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC[N]2C=CN=C2" | 21 | "3EDCF825CD89C2E2" |
"CDB5A753FC1633BC_95BF7315CE9F1C2F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CC(C)C(C2)C" | 21 | "3EDCF825CD89C2E2" |
"69CBAFD56F3A3866_0DDD21E45BF2B4B5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)N=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"C326C7E66D1CEE9D_716B4FF4AF64FAB1_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2[C@H](N(C)C)CCC2" | 21 | "3EDCF825CD89C2E2" |
"5CDDCC0E8268B8F6_0CE3EF40D8E4D6B2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[CH]3C[C]2(C[CH](N)C2)C3" | 21 | "3EDCF825CD89C2E2" |
"8F2FDA947C9815AE_B2B23EA11357ABC6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC(=NO2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"D81A51CD72AB7BD0_B07E11E0DA2E9FF5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]3[C@H]2CCC[C@H]2[C@@H]3N" | 21 | "3EDCF825CD89C2E2" |
"0A12BA452EAFEFFE_649A0FE92EB4AA32_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C[N](C(C)C)C=N2" | 21 | "3EDCF825CD89C2E2" |
"E8FB1752B3666AC0_A3C1F88314805710_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC(C)(C)C2)CN" | 21 | "3EDCF825CD89C2E2" |
"A60D54F41E303918_20322A74326EE526_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]3[C@@H]2C[C@@H]([C@H](N)C2)C3" | 21 | "3EDCF825CD89C2E2" |
"1709F6A402AE37D3_344F8E93F03DF1F3_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@]23CCC[C@H]2CNC3" | 21 | "3EDCF825CD89C2E2" |
"706130BD1CA24354_79177B73D01E0074_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCOC)CCC2" | 21 | "3EDCF825CD89C2E2" |
"1F6B924C4BED6C29_FA50F5EDEAF402D0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(N=C2)C)C" | 21 | "3EDCF825CD89C2E2" |
"C369715C48A3DDEF_7EA4FCE89E0A7771_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](C)C(=C2Br)Cl" | 21 | "3EDCF825CD89C2E2" |
"233834E36B5388CF_58154F5F8BC0F59D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C]2(N)C[C]3(C2)C[CH2]C3" | 21 | "3EDCF825CD89C2E2" |
"38AC1CD79533C3C0_0CB53E8171FEBB34_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(C)(NCCO2)C" | 21 | "3EDCF825CD89C2E2" |
"3974BA9BAB2FA5ED_B5DC02C7E86F26C8_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(CCN2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"425E1A11C8ABE6A9_BDBB9BAA16A2A7DD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@]23[C@H](N)C[C@H](CC2)C3" | 21 | "3EDCF825CD89C2E2" |
"53C7E5F48D87829A_698F377DE2AE2624_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC(OC)(C2)OC" | 21 | "3EDCF825CD89C2E2" |
"4725B60CA4E1FE1B_8766C5929FA8C4A2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23OC(C)C(C2)(N)C3" | 21 | "3EDCF825CD89C2E2" |
"8253EAB22D13EDB6_F7A39A562DFB7C00_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=C(O)C=C2" | 21 | "3EDCF825CD89C2E2" |
"CC3C8BC7F5F494D2_BFFE80D0C5C86097_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(N)CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"2ADA94585227CAF8_8A480FDB600C563A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=CC=C2)CBr" | 21 | "3EDCF825CD89C2E2" |
"5A52623D6260D180_2584B84DBCCBF712_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(COC)OC=N2" | 21 | "3EDCF825CD89C2E2" |
"48EE21882835C4C6_100129E61F1D8131_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CC(C)(C)OC2" | 21 | "3EDCF825CD89C2E2" |
"34E46853C38AFF07_D34F8D286D911F30_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(ON=C2OC)C" | 21 | "3EDCF825CD89C2E2" |
"75701D7E6584CAC5_ABB72902E907E9CD_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCC[C@@H](N)C2" | 21 | "3EDCF825CD89C2E2" |
"2A826370B2BA150B_474976C8A998B62F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2OCC(C)(C)OC2" | 21 | "3EDCF825CD89C2E2" |
"A8D65E97EA67C48C_E75AD57E11171ADB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=C2)Br)I" | 21 | "3EDCF825CD89C2E2" |
"90EF4FC6F519A987_4DEA02B15C1B6DA3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC)COCCN2" | 21 | "3EDCF825CD89C2E2" |
"61A2CFB74F718587_931F800D2DBC632F_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CNCC(O2)(C)C" | 21 | "3EDCF825CD89C2E2" |
"F9C0B7C7535BEC6B_A1CD313C3CDBAA8D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C)CCCC2(F)F" | 21 | "3EDCF825CD89C2E2" |
"6C9BB2A74A2D4D26_EB72098EC86CDD2D_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2C[C@H]2C3CCNC3" | 21 | "3EDCF825CD89C2E2" |
"EDDE38934EE807A5_5A4840EE06A77CA5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2COCCC2(F)F" | 21 | "3EDCF825CD89C2E2" |
"A841F43339DDD20F_C24E501BE39BBFCC_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(=C2CCCNC2)F" | 21 | "3EDCF825CD89C2E2" |
"42CDF654A987D215_BC4ED38F0658E001_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C3CCC(F)(F)C23" | 21 | "3EDCF825CD89C2E2" |
"BD7AFCA02F9A4BDB_258DF1C85F9477AC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CCC(C)(C2)CO3" | 21 | "3EDCF825CD89C2E2" |
"8B1BE74DB3F83785_EB78B073C251CEF6_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=CC(=C2)CN" | 21 | "3EDCF825CD89C2E2" |
"103D0731DD70A05F_5B50DA5881618DC7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=C(C=N2)N)C" | 21 | "3EDCF825CD89C2E2" |
"88143CE823E943C0_CDF48ED38C184BDB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(N)CCCC3CC23" | 21 | "3EDCF825CD89C2E2" |
"3757585809D5C8CF_451140D1D95B8065_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3(NCC2)CC3" | 21 | "3EDCF825CD89C2E2" |
"053F3A0A67C0B99C_3646BA8CE3BFA0FB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3(C2)OCCO3" | 21 | "3EDCF825CD89C2E2" |
"BBD62DF06214E072_84A90F59544B23E8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CCC(CC2)NC3" | 21 | "3EDCF825CD89C2E2" |
"69B97BA633A3898A_ECD8ECD3153B4FC6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CC(C)(C2)OCC3" | 21 | "3EDCF825CD89C2E2" |
"632CF8ECDA8B65C0_C5A33F199FD22762_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)SCCC#C" | 21 | "3EDCF825CD89C2E2" |
"784548ADE50D59E6_153AB8E2BF919DDE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN=[N]#N)COC2" | 21 | "3EDCF825CD89C2E2" |
"41E9B92B7FBBEA90_2F219C61DD92F0DE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCNC(C)(C2)C" | 21 | "3EDCF825CD89C2E2" |
"A312193FA9845A95_ECB078E3EE3AEABA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(Br)SC(=N2)CC" | 21 | "3EDCF825CD89C2E2" |
"D510F3A71A37F688_B42272ABA1C34BA7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(SC)N=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"8554723DC5129EC1_3CEAA38E1EFC06E6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=NC=CC(=N2)C" | 21 | "3EDCF825CD89C2E2" |
"C9EDD9E38CE4EB31_BE89BC8A616BCCE5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(C)(C)C(C)(F)F" | 21 | "3EDCF825CD89C2E2" |
"7FBD5E41F591CE86_D04343D0FBE469DC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=C[N]2C(F)F" | 21 | "3EDCF825CD89C2E2" |
"E36BFBE1BD2A8DCA_7BD8434BD44117CC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CC(F)(C2)CNC3" | 21 | "3EDCF825CD89C2E2" |
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