product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"014D295C6CC8316F_6781E164CAF1EB55_6031_UN" | "CCC(CC(=O)OCC(CCCC)(C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"1C87306F5C89C7D8_0B5A83BF53F37CDA_6031_UN" | "CCC(CC(=O)OCC(C)(C)CC(=N)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"28C3EB4D1A51DB1E_5A13F841D5309A14_6031_UN" | "CCC(CC(=O)OCC[C@@H]1C[C@H](N)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3C6B6EDCDECAAF1A_CB08F092BE64402C_6031_UN" | "CCC(CC(=O)OC[C@H]1NC[C@H](C)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F2612D30DCE9D823_94E17AF2E7A127C0_6031_UN" | "CCC(CC(=O)OCC1CCCC(=O)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BDDEC88DBE546B52_7FBA6DE87B83B6B8_6031_UN" | "CCC(CC(=O)OCCC1CCC(C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C71CE8384B114FEC_697867A9FDB1E255_6031_UN" | "CCC(CC(=O)OCC1=CCSC1(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BDFE09C8D4623DCD_D94A89A847EC809F_6031_UN" | "CCC(CC(=O)OCC1(F)CCCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"CBBD93C46D2A3D0C_E6EE298C4D8D7C1B_6031_UN" | "CCC(CC(=O)OCC1CCC(C)(C)N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"CB4458E54FF3DBE6_F85EAC1BE6B40974_6031_UN" | "CCC(CC(=O)OCC2CCC1(CC1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"FF71C72B7BC0BCB5_413F1B9D6992F11E_6031_UN" | "CCC(CC(=O)OCCCCOCC#C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"F93C32CDBF92C368_D1D42C7471A7CA75_6031_UN" | "CCC(CC(=O)OCCOCCC1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"85FF9ED4A90E57A5_0073F9A09AED640E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C3=C(S2)C=CC=C3)Cl" | 21 | "C7C39F2BA1295965" |
"49829D2CAB2FF5D6_7E32DD1766AF04E9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N(C)C)C=C(C=C2)Br" | 21 | "C7C39F2BA1295965" |
"7475395584C05449_EDEAAF25486ACD3F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)N=C3[N]2C=C(C)S3" | 21 | "C7C39F2BA1295965" |
"3CA768C21DEFAB8B_A77FEDF7E6578C49_6031_UN" | "O(C(=O)CC1CNCCC1)CCC3=NC2=C(C=CC=C2)S3" | 21 | "C7C39F2BA1295965" |
"1B75ABD4CE5F18DC_4475F24B5F568C56_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC=C2)SC(F)F" | 21 | "C7C39F2BA1295965" |
"4F9CCCF939A04DC1_51E6D88025BF297A_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=C[NH]C3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"D06E5854A009E6F1_C39EB7D1F0E4DA19_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C(C=C2OCOC2=C3)Cl" | 21 | "C7C39F2BA1295965" |
"F9F139D8DDEE7736_87DF85D04794CB6B_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(C=C(C=C2)Br)[NH]3" | 21 | "C7C39F2BA1295965" |
"B11CDF94591C963C_E75A38EAF456E15F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(O2)C)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"5CA2B5EDC6FC3FD7_41DD982BAAE57A0A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(C=C2)Cl)[N](=O)=O" | 21 | "C7C39F2BA1295965" |
"3767A5DD32E01B04_7966ED2FD56573B0_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2=C(C=CC=N2)C#N" | 21 | "C7C39F2BA1295965" |
"41AB907BBA7356CF_FFF26E563B99B257_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C2OCCOC2=CC=C3" | 21 | "C7C39F2BA1295965" |
"80633A826019AE51_7DA4AE8471D4FA0E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)OCCO3" | 21 | "C7C39F2BA1295965" |
"E9D346EE16DA3D3C_57A6334D9BEB841B_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC(=C2OCOC2=C3)Cl" | 21 | "C7C39F2BA1295965" |
"128E183BC684997F_A26905BFE31E80AE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(Cl)N=C3C=CC=C[N]23" | 21 | "C7C39F2BA1295965" |
"B1BE02B977D4994E_943E6F3E52EA989B_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2=CN=C(OC)C=C2" | 21 | "C7C39F2BA1295965" |
"1D9652525FEF72DA_AE86E06350A36485_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C([N](C)N=N2)C=C3" | 21 | "C7C39F2BA1295965" |
"09F985E6986DBF27_402D5BEF46FB8AF4_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC(=O)N2C=CSC2=N3" | 21 | "C7C39F2BA1295965" |
"1A0447F426CE3A41_DB274162336ADA15_6031_UN" | "O(C(=O)CC1CNCCC1)CC34CC2CC(CC(C2)C3)C4" | 21 | "C7C39F2BA1295965" |
"614FFA946E986DB6_614A07437575EA88_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC(CCCC)CC2" | 21 | "C7C39F2BA1295965" |
"7DE40600BA6BF2C9_B9F014A9E0B2760A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C[NH]C3=C2C=C(C=C3)Br" | 21 | "C7C39F2BA1295965" |
"94DAB5044AE3A60E_79EF997E1062CA46_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=CC(=C2)C)[NH]3" | 21 | "C7C39F2BA1295965" |
"C85CE3D67680D1A8_3AD70320F67770ED_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNCCCCCCC" | 21 | "C7C39F2BA1295965" |
"66E8FC1A38463C06_5F1EF35F146F6002_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC3=C([N]2C)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"F081CBDFFFCC37BD_4BAC4D8512C18BFB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(OC(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"0610A3CAB7C3B6AA_4AD1A63BE6163CF7_6031_UN" | "O(C(=O)CC1CNCCC1)CCN(C)C2=CN=C(C=C2)N" | 21 | "C7C39F2BA1295965" |
"0F4D61602B807DF1_D55D4BDB9FBE584C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(CN(C)C)C=CC=C2" | 21 | "C7C39F2BA1295965" |
"667BA5B4C2E2C643_AD393F8C66EB78DA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(N)CCC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"3A8D53ED95AA210F_981A935F89950D46_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(N)C=CC(=C2)F" | 21 | "C7C39F2BA1295965" |
"155A14B52BC90C0D_6341D853EC360C4C_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=C(C=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"DA0378CD25AD940D_E196CD834344B200_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=C(C=CC=C2)Cl" | 21 | "C7C39F2BA1295965" |
"59104AC7028B89F6_14D523BB64F20B06_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(OCCC)C=C2" | 21 | "C7C39F2BA1295965" |
"DB7CCBE076D18E79_48CEBE796A796011_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=C(C=CC(=C2)F)F" | 21 | "C7C39F2BA1295965" |
"529CB03DB1FB4616_21466CC8E4514BD8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C[NH]C3=CC=CC(=C23)C" | 21 | "C7C39F2BA1295965" |
"B09D050C088B9EB5_C66B70441F5E416C_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=CC=C(CN)C=C2" | 21 | "C7C39F2BA1295965" |
"31F1FCCA44B30C2B_177018806D4FD2F4_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C[N]2CC(F)(F)F" | 21 | "C7C39F2BA1295965" |
"471D1735B7E12FE1_682CC925F8A0D0FE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"B6676B10F81AF80D_E53B706983A93F1F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(N(C)C)C=C2)F" | 21 | "C7C39F2BA1295965" |
"D7EAB993161B345A_2E8541B63E867BAF_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC)NC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"6CF099945B5A757B_BFC48DC9B54BB5D3_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(C)C=CC=C2C" | 21 | "C7C39F2BA1295965" |
"F5A8FC1CB3E8EB4E_7A07A02F2686DE3C_6031_UN" | "O(C(=O)CC1CNCCC1)CCCN(C)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"7CE88903167A0ACB_19F5756C76ADE5CA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N(C)C)C=CC=C2Cl" | 21 | "C7C39F2BA1295965" |
"D66234EC0EDB6DF3_2E4BEE443976C6F2_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC)(N)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"7D0ECEB5A5E042F8_D58E1AE86087BBF7_6031_UN" | "O(C(=O)CC1CNCCC1)CCCSC2=CC=C(N)C=C2" | 21 | "C7C39F2BA1295965" |
"7D7159887A8502F0_07E22AA90B7D599D_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=NO2)C3=CC=CO3" | 21 | "C7C39F2BA1295965" |
"C56C27138B859BF3_24F3BF0E14A463B2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCCN2CCCCN" | 21 | "C7C39F2BA1295965" |
"567372F97A679325_0A7A6D7BE5A60910_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCCNCCN(C)C" | 21 | "C7C39F2BA1295965" |
"3829586864DA461A_DBC791445A143ACA_6031_UN" | "O(C(=O)CC1CNCCC1)CCN[C@H](C)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"3DA73F05DEAB32EB_D6B435172B7B15CF_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCCOCC(F)(F)F" | 21 | "C7C39F2BA1295965" |
"5AF705807358E51F_87716CAB7F41244D_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCOC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"901975C4A66BC804_7D20627D8AC57F73_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(C=CC(=C2)Cl)Cl" | 21 | "C7C39F2BA1295965" |
"48B54A5621F11C55_553176435D7ECE8E_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=NC(=CN=C2)Cl" | 21 | "C7C39F2BA1295965" |
"0F887534F0F01179_583C9522750A93C7_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C(C(OC)=O)C=C2" | 21 | "C7C39F2BA1295965" |
"291E7066C4A5F400_03FB9D3237D1A63A_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=C(C=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"6A54CB46C94F1B2E_315FBEFDA724D1F7_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(NC)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"53A8FF434A566B1A_ECAB22C330931F92_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=CC=C(C=C2)C#N" | 21 | "C7C39F2BA1295965" |
"267CE0E29B45AC2C_4674AA71A9F4FF58_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=C(C=N2)Br)[NH]3" | 21 | "C7C39F2BA1295965" |
"9007ECFF577EDC22_CC5030A44A759544_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C(C)C2=CC=CC=C2)N" | 21 | "C7C39F2BA1295965" |
"5D4AF48B0407F348_DDE4675A53C971C6_6031_UN" | "O(C(=O)CC1CNCCC1)CC#CC2=CC=CC(=C2)OC" | 21 | "C7C39F2BA1295965" |
"AC9BA3B2884B3266_1D883431C1E3A3C7_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCN(C2)C3CCCC3" | 21 | "C7C39F2BA1295965" |
"142EE53304F80E65_D2CF1F5DCA01CB65_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C2C=CC=C[N]2C(=N3)C" | 21 | "C7C39F2BA1295965" |
"8109E4F2D2BD49F2_4D644D785B6CA347_6031_UN" | "O(C(=O)CC1CNCCC1)CC[N]2N=CC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"C679D6349C3441D4_68B8E9E31EEDFBC3_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2=C(OC)C=CC=C2)N" | 21 | "C7C39F2BA1295965" |
"75089026387C2E84_4C99954502814FB8_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCC[N]2N=C(N)C=C2" | 21 | "C7C39F2BA1295965" |
"D2CC06CF3FDC1847_06F1FD4B17ABADAF_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=C(C=CC=C2F)F" | 21 | "C7C39F2BA1295965" |
"A438D05B203A60C8_A57382D4536C711A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)C3=C(O2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"177F0EBF13FD7A64_5678FE370DB08B31_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H](C)NCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"D5B371879F7AE9C0_543D6C9A51CF1FC2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CC(CC(C)C2)(C)C)N" | 21 | "C7C39F2BA1295965" |
"59EAABCFE29453E0_D8EA52C9AC83F05F_6031_UN" | "O(C(=O)CC1CNCCC1)CCCC2=CC=CC(=C2)OC" | 21 | "C7C39F2BA1295965" |
"FDC22B86833C7ABC_A70A2B5437590E8B_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)COC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"8C3ECF8C630AC310_7BE5B49F31FBF419_6031_UN" | "O(C(=O)CC1CNCCC1)CCN2CC3=C(C2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"72A2959E951B0C4E_4398CDCF6CD1C03C_6031_DP" | "O(C(=O)CC1CNCCC1)CC2CCCN2C(C)C(=O)O" | 21 | "C7C39F2BA1295965" |
"74E0E8B3B68CF3AF_8C537D67B0BBC003_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC2=CC=CC=C2)C#N" | 21 | "C7C39F2BA1295965" |
"EBF5DEF3A9F3531B_8B693228A8193EE8_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNCC2=CC=NC=C2" | 21 | "C7C39F2BA1295965" |
"F7289C807406B77E_60F07E50D65BD490_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(OC)C=CC=C2OC" | 21 | "C7C39F2BA1295965" |
"66582C0734C253E8_66349F9150EBB3B1_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2)CN(C)C" | 21 | "C7C39F2BA1295965" |
"D10B9F67C98652DD_30281D6C80786B33_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C[N]2C=CN=C2C(=C3)Cl" | 21 | "C7C39F2BA1295965" |
"083847D9D58D3250_EF05CE75B78B527B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CSC(=N2)C(OCC)=O" | 21 | "C7C39F2BA1295965" |
"F350371A04417C2D_02033465127CA4BC_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C(C=C2OCOC2=C3)Br" | 21 | "C7C39F2BA1295965" |
"CE334DB57F1FCB5B_DEBC6817B5F3D4BD_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CSC2=C(C=CC=C2)O3" | 21 | "C7C39F2BA1295965" |
"3BF3314AB4FF7900_4481D078E9B1003C_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=C(C=C2)F)O3" | 21 | "C7C39F2BA1295965" |
"D3F679C0AA238AF2_F018B4887F69E0CB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(C=C2)B(O)O)Cl" | 21 | "C7C39F2BA1295965" |
"09D6F16BA076BADA_20F99F18D246E1B7_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=CC(=C2)N)O3" | 21 | "C7C39F2BA1295965" |
"44F4BD41526651F3_C50723464293C252_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCC2=CC(=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"3FF68D96C82AF30E_EFC21E66B30BA974_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2=NN=C(C)[N]2C3" | 21 | "C7C39F2BA1295965" |
"7ECDF11D1C33C852_B2D8497A4C183433_6031_UN" | "O(C(=O)CC1CNCCC1)CCN(C(CCCC)=O)CC" | 21 | "C7C39F2BA1295965" |
"66EFEDCFE2E6AF76_8CFC7CDDCBB8BB76_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"281CA23DCE3C3516_442CF584FF31D241_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNCC2=CN=CC=C2" | 21 | "C7C39F2BA1295965" |
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