product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"2653199881D36E97_A480E8A217ED0DA3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CCC(CN)(CC1)OC2" | 21 | "2E471FBA68EACE92" |
"66055FCA8598F961_41B0D6F79076FE8D_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H](C)NC1=NC=C(C=C1)Br" | 21 | "2E471FBA68EACE92" |
"3D9E00A5CBC6C4F3_D6D46EF28B457552_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCCO1)C2CCCO2" | 21 | "2E471FBA68EACE92" |
"63ECF14818A31A02_72889BDA0AF6AD6A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(C)CC1=C(C=CC=C1)C2" | 21 | "2E471FBA68EACE92" |
"955D16F728B2B57F_6A78A59493DC1925_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCCCOC(=O)C=C" | 21 | "2E471FBA68EACE92" |
"40CFABEA2D4CBB2A_59E1C919F56C71C0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC2=C(S1)CC(C)CC2" | 21 | "2E471FBA68EACE92" |
"79D146712745F239_6753C286D65901CD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=COC(=C1C(OC)=O)C" | 21 | "2E471FBA68EACE92" |
"71531278799B5F24_1BEE8A19F3013481_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CN)C2(C1)CCOCC2" | 21 | "2E471FBA68EACE92" |
"DEF80D8C878058FA_7420FD241CCEDEC8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C[N](N=N1)C2CCOC2" | 21 | "2E471FBA68EACE92" |
"C4B5AC3E6E40561B_2A2FCF925B3A653C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1(C(OC)=O)CCC1" | 21 | "2E471FBA68EACE92" |
"3A1110E863C2E34D_FDD936B952AED00B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=NC(=N1)CCOC" | 21 | "2E471FBA68EACE92" |
"3226A55F0F5776E4_25BF15A44215E667_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)CC1=CC(=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"7BC466254A1845E5_B6E3B0CA4D2A1A3E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=NN=C2CCCC[N]12" | 21 | "2E471FBA68EACE92" |
"FA9810F4A9F52C4C_FDF0DE304B14F8AD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC(=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"D49369C3BF538ED6_D546D558F7F5B8CC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(C)C1=CN=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"D3C153D9E03FF85E_A1CACB2825455B8E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C[NH]N=C1C(OCC)=O" | 21 | "2E471FBA68EACE92" |
"14EB08738E743B71_C32714B9FCAABDD7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CC1)C2=CN=C(C=C2)Cl" | 21 | "2E471FBA68EACE92" |
"0014103BC02D6101_D07CF6E451CDA65B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CC(C(OC)=O)(C1)OC2" | 21 | "2E471FBA68EACE92" |
"C5F9B1FFFD60B948_B29CDC6BB3E33E5D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(CN(C)C1)C=C2" | 21 | "2E471FBA68EACE92" |
"7E521B7B29466240_95FFC105EB134ACA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC2=C1N=C(C)O2" | 21 | "2E471FBA68EACE92" |
"77311477DAA13E28_609BF1F586F0EF9F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC2C(CC1)C2(F)F" | 21 | "2E471FBA68EACE92" |
"3B88DF109AB8598F_BCB9FC40B2F9F76E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=CC(=C1)C)S2" | 21 | "2E471FBA68EACE92" |
"2021852C54EFF790_99429A9EEA1E423F_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H]1[C@H](CC(C)(C)C)CNC1" | 21 | "2E471FBA68EACE92" |
"554DE5E4538DC937_737AAF746F88C3A2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCCC1)C2CCCO2" | 21 | "2E471FBA68EACE92" |
"55BFA4385912DAD3_B8E5E278DC86FF73_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC[C@H]1CCC[C@@H](C)N1" | 21 | "2E471FBA68EACE92" |
"4F9FB8E9F574E2A4_23215A6E31E3E835_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC(C)(C)OC(C1)(C)C" | 21 | "2E471FBA68EACE92" |
"3667050C954565FA_EFB4ADBB011AFD6D_6031_UN" | "O(C(=O)CNCC(F)(F)F)C1=C(CC)N(C=CC1=O)CC" | 21 | "2E471FBA68EACE92" |
"6B493D1B0DE17667_7CDCF2CDE0F09CFA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(COC(C)=O)OC(=O)C" | 21 | "2E471FBA68EACE92" |
"C873972300302612_C669790C6BCE4F3B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(C1=CC=C(C)C=C1)N" | 21 | "2E471FBA68EACE92" |
"A48366A53D6086D3_B8C2A2DB9F3180D8_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1C[C@@H](CC[C@H]1C(C)C)C" | 21 | "2E471FBA68EACE92" |
"549589D82153E107_A25939CBCFE6E051_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1NCC2(C1)CCOCC2" | 21 | "2E471FBA68EACE92" |
"DD50221CCE44521A_C49FC98573650789_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CN)CC2CCC1CC2" | 21 | "2E471FBA68EACE92" |
"0C1A44BE6DA706F4_A833F7FF6E11761A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN(C(OC)=O)CCC1" | 21 | "2E471FBA68EACE92" |
"B7F95BFDE3F22A8A_153C72953072D48C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC(=CN=C1)Br" | 21 | "2E471FBA68EACE92" |
"C4059D2CA3C718AE_6E156B69F4C7C6AA_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H]1[C@@H](CNC1)C2=CSC=C2" | 21 | "2E471FBA68EACE92" |
"74177A41A8D3FADB_87B84ABDA3204ECD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CCC(CC1)(C#C)CC2" | 21 | "2E471FBA68EACE92" |
"A6042648C19226CD_CF579E0BA57F88AA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C(=CC=C1)Cl)[NH]2" | 21 | "2E471FBA68EACE92" |
"CFD540DC9CD09058_01E50EF39CB2AEE8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(CCC)[N](N=N1)CC" | 21 | "2E471FBA68EACE92" |
"730FE26488C1E975_F345B18639C0FDA2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=CS1)CC(OC)=O" | 21 | "2E471FBA68EACE92" |
"E13071AA3113ACE8_9A51D57A06984C0E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C[N]1CC(F)(F)F" | 21 | "2E471FBA68EACE92" |
"167182F6DA578598_CF651C99845EAA8B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=CC=NC=C1" | 21 | "2E471FBA68EACE92" |
"617DD5EB1ED03C23_E396DBDEEB65E700_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1ON=C(C(OCC)=O)C1" | 21 | "2E471FBA68EACE92" |
"AC84A640B38B9ED3_EC1EE73DDA15052B_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@]1(CCC[C@@H](N(C)C)C1)N" | 21 | "2E471FBA68EACE92" |
"731CE8C496BB8A6A_0FBD4464B25CF064_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC=C(C=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"602A17CD1A7DADE7_25213F689AC57979_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC2=C[N]1CCCCC1=N2" | 21 | "2E471FBA68EACE92" |
"F56F8A6E55DF6602_1B5A628E92B1C289_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CC1=CC=CC(=C1)C)N" | 21 | "2E471FBA68EACE92" |
"00A48FF4E5E84F0A_A03ABA2DBF707D7D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1)C(C)(C)C" | 21 | "2E471FBA68EACE92" |
"2D47A817B8E301F8_C65944CFF99B69FF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CC1)C2=C(C=CC=C2)Br" | 21 | "2E471FBA68EACE92" |
"7B7CA9E3852F12DB_1631CFB754F297DB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=C[NH]C2=C1C=CC=N2" | 21 | "2E471FBA68EACE92" |
"B77417FC19261E0F_A187B34D425FCA1C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(C=C1)[N](=O)=O)F" | 21 | "2E471FBA68EACE92" |
"5E593C53602DB4F6_A13221E4D72A3244_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(F)(F)C(F)(F)C(F)F" | 21 | "2E471FBA68EACE92" |
"5317C58F2EB1242C_4C50F765E30A2CE2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CC=CCO1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"F9EB0526058244D4_24DF04A30D065569_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[NH]C2=C1C=C(C=C2)Cl" | 21 | "2E471FBA68EACE92" |
"78B95D9E195877FF_BE2AAD27E92F6402_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@]1(C)COC[C@@H]2CCCN12" | 21 | "2E471FBA68EACE92" |
"F41923A17724BE02_674FC7107B924E6B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)(F)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"40CBCB48080F39F1_84BB681E1757E082_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C[N]1C(=CC=CC1=N2)Cl" | 21 | "2E471FBA68EACE92" |
"BEE20545B75C90AB_5E86EB1159A300B0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OCC)C=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"722963EFCFFE6A1B_592E63FD3FA538EE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(C1=C(C)C=CC=C1)N" | 21 | "2E471FBA68EACE92" |
"38DEA4B342192B91_7D80361366F1C59A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CSC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"B3D8779871C80929_2A7B5F73B9C72498_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=C(C=CC=C1)Cl" | 21 | "2E471FBA68EACE92" |
"2167450A971E2ACA_31E829BC1B756916_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=CC(=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"3679066BEF6C61A9_E326B7FFDA5DD43E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC=C(C=C1)Br" | 21 | "2E471FBA68EACE92" |
"95E55052C94C710A_67B42F3978E00915_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC(CC1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"81567FD139B58CF6_ED326646B4371496_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1COCCC1(OC)OC" | 21 | "2E471FBA68EACE92" |
"CC869A6EBAF47666_DC52B3577CA7036E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NOC2=C1CCCCC2" | 21 | "2E471FBA68EACE92" |
"B0BE15D3BAACDB09_B932D88278D7B43A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(C2(C1)CCNCC2)C#N" | 21 | "2E471FBA68EACE92" |
"760ABC3F61EA303A_27CCD1E2AACA680C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1C2(CNC1)CCOCC2" | 21 | "2E471FBA68EACE92" |
"306B79D02A3B7D14_E4C99BBC5068FB54_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC2=C1CCNC2" | 21 | "2E471FBA68EACE92" |
"635BFD3A55C5A808_E9B139E0C2576277_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=N[N]1CCCNCC1=C2" | 21 | "2E471FBA68EACE92" |
"B0BE15D3BAACDB09_5F96C6C67F840F39_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1(CC12CCNCC2)C#N" | 21 | "2E471FBA68EACE92" |
"132019971C7B5831_6253D345FDDEB836_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(N=C(N)O1)C=C2" | 21 | "2E471FBA68EACE92" |
"0050969C8827D091_65684FAA071388CB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOCCN1CCNCC1" | 21 | "2E471FBA68EACE92" |
"4FEE8B5190DA455D_3C279FAEF31AB211_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCN(CC(N(C)C)=O)C" | 21 | "2E471FBA68EACE92" |
"E7DA0431C8ED0B2B_81E70906DD64D485_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN(CCCC)CCCC" | 21 | "2E471FBA68EACE92" |
"C6AF75C2A5176749_31DECEBB24223D1D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC(=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"1B0EDBD811D08F80_9503386E01BB1F19_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=NN=C2[N]1CCNC2" | 21 | "2E471FBA68EACE92" |
"719DC94093EEB3E4_11C60EB465A32684_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1(COC(C)(C)OC1)C" | 21 | "2E471FBA68EACE92" |
"1F0F3879C45F14E5_DBBB853D18BDB1B6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC2(CN1)CCCCC2" | 21 | "2E471FBA68EACE92" |
"277634E0E1CD67B5_192966D504A89056_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)CCOC2" | 21 | "2E471FBA68EACE92" |
"24B593821A58A48D_CA8ABAD3F5FE8952_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=N[N]1CC(F)(F)F" | 21 | "2E471FBA68EACE92" |
"1671CE221D4155B8_CFF1B412BEF12349_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC=C1)C2CCC2" | 21 | "2E471FBA68EACE92" |
"9E4B163A3CA97029_4F276DB48165AD2C_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@]12CNC[C@H]1CN(C)CC2" | 21 | "2E471FBA68EACE92" |
"241F8EF21876EA46_97DC57D8010ABBD6_6031_UN" | "O(C(=O)CNCC(F)(F)F)C1=C(N(CCC)C=CC1=O)C" | 21 | "2E471FBA68EACE92" |
"12A0370F8946A533_C0D68FE32BABCA56_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(C(F)(F)F)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"163DBBF3184CD99F_D337D79F93073A53_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CC(C)C)CCCCC1" | 21 | "2E471FBA68EACE92" |
"336F0123DF2011B4_655CBF7721C1A5BC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC2=C1OC(=N2)C" | 21 | "2E471FBA68EACE92" |
"322FA98A114BF629_C78142DA76E333D3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CN(C)C)CCCCC1" | 21 | "2E471FBA68EACE92" |
"59C66C1872604727_07A988C6155AFE58_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N(CCC)CCC)(C)C" | 21 | "2E471FBA68EACE92" |
"5A0068A831E797A8_B15A4E2E9EA99E54_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1C[C@H](C(C)(C)C)CNC1" | 21 | "2E471FBA68EACE92" |
"CF6B129F5C7AD15B_C4B3904B1C28A2FC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC=C(C=C1)OCCF" | 21 | "2E471FBA68EACE92" |
"E40E17ABC6B4837A_F7A7C56E224FFE5A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCCCC1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"4106F4E78DFE6B4A_920545C2D04F2080_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCN(CC1)C(=O)C=C" | 21 | "2E471FBA68EACE92" |
"79CB1EEFEF96FB1E_48A405145B880DDA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN(CC(C)C)C)(C)C" | 21 | "2E471FBA68EACE92" |
"EB2C1D87779E26A0_684D86B6CA0201C6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC23CC1CC(CC(C1)O2)C3" | 21 | "2E471FBA68EACE92" |
"EDD1C34E9AD0D9F9_36B4A791A51C887F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=NO1)C(N(C)C)=O" | 21 | "2E471FBA68EACE92" |
"2E0C2152FBC2C44B_DD779A228F49C28C_6031_DP" | "O(C(=O)CNCC(F)(F)F)C[C@@]12CCN(C)C[C@H]1CNC2" | 21 | "2E471FBA68EACE92" |
"34B06BA86AB98015_D7951393EFFD2A54_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCCC1)C2=N[NH]C=C2" | 21 | "2E471FBA68EACE92" |
"C00EAB6598FD605C_3E01CB581CB72A61_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H]2CC1=C(C=CC=C1)CN2" | 21 | "2E471FBA68EACE92" |
"4FB9F56D9594D48D_D13176B8CA9821C4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(CC(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"FA084CEB9EB9A1E7_4A8EB7424096A643_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CC(CN)(OC1)CCC2" | 21 | "2E471FBA68EACE92" |
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