product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"D557635FEDAD338E_87A607AD22C96B20_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC=C1OCCCC1=C2" | 21 | "2E471FBA68EACE92" |
"9EF8531B08E3359E_EEB73C1BB2CF3147_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)SCC#C" | 21 | "2E471FBA68EACE92" |
"DF59514336865707_BDDCE3707EA18159_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C([N](N=C1C)C(F)F)C" | 21 | "2E471FBA68EACE92" |
"A3F6D8A087614B16_4758C513B8EAE93A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCN(CC)CC(F)(F)F" | 21 | "2E471FBA68EACE92" |
"977C99A19A791AA1_DC4BA2E3571BE691_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)OCC#C" | 21 | "2E471FBA68EACE92" |
"9692C79A4F39F7E4_852443B6F2CDDF82_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)NCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"50D66C3D61A1D1F8_48AF363A0B81761C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)C1=CC(=C(C=C1)Cl)Cl" | 21 | "2E471FBA68EACE92" |
"73A35D846FFE7508_870E8885142C4074_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCN1C(=O)CSC1=O" | 21 | "2E471FBA68EACE92" |
"41BB631D4078C5A8_8B49691B3BDBC2E4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CC1=C(C=CC(=C1)F)O2" | 21 | "2E471FBA68EACE92" |
"868B2F56E345299D_32EAF375E792E672_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NC)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"1CA04F4E79EF6D69_7FCB70E94B6B9467_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(CN)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"42FC24F4F834A26F_59F8A763184A775C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NN=C2C=CC(=N[N]12)Cl" | 21 | "2E471FBA68EACE92" |
"C967C1AB850723C8_7BD679D6E1094E63_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN[C@@H](C)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"19562C5352409802_6137F7808E42042D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=CC=C1)OCC#C" | 21 | "2E471FBA68EACE92" |
"01CBC3912054009A_F5982546B4A22E74_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=C(C=CC=C1)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"DEC4C598488B19E2_E74D7D71A463959D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1=C(C=CC=C1F)Cl" | 21 | "2E471FBA68EACE92" |
"9AEEAA75C4C70EAB_5DC992E2D765CFC5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNC1=C(N)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"8C26A0358793CC36_49E025EAAA0A8E29_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCCN1CCOCC1" | 21 | "2E471FBA68EACE92" |
"343C82330C224F69_79E2AC6002F79574_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OCC)C=CC(=C1)N" | 21 | "2E471FBA68EACE92" |
"DD4D59EEC9A69371_F9AF0FCF5F3C874D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(OC)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"AFD71334BD7F379C_B0A07F1A91E63F67_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=C[NH]N=C1C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"22E84ABD16BE3A8C_A9B9DE2D530646F5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[N](C=C1)C2CCCC2" | 21 | "2E471FBA68EACE92" |
"CD896EA498BA25D6_06BDB6502EE6F6EB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCCC1(C)OCCO1" | 21 | "2E471FBA68EACE92" |
"E9DFF81C6CF2F64C_77163BC5F675FCD2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNC1=CC=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"C5B86DD71664EA76_C645537E89A00119_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"7CBBB5A39AA428B6_6D6344020B38B489_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1)[S](C)(=O)=O" | 21 | "2E471FBA68EACE92" |
"68941D0BE1BE2678_C5FA6841A72A323E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(C(C(C)C)N)CCCC1" | 21 | "2E471FBA68EACE92" |
"C5B86DD71664EA76_6569B903F788AA19_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"E0E6AEDAD4846C78_7727A280AA4F3B94_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"E36711FF664A2BC3_977C2C3580AE206D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC2=C(N=C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"256708E152C3E314_7E58E91C4E3D43A0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(C(OC)=O)O1)C" | 21 | "2E471FBA68EACE92" |
"FF81193B161796CB_965FB4F7752B1924_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CNC1)C2=CC=CC=C2" | 21 | "2E471FBA68EACE92" |
"C2DA3CFE70B29661_B33EAF9A67307893_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(C(=C1F)F)F)Br" | 21 | "2E471FBA68EACE92" |
"2BE389CAA32B8760_5BCFF7E84AB2DCC2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C(C)(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"677071C8642E780E_12FAF432692E42D6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(C=C1)N=[N]#N)F" | 21 | "2E471FBA68EACE92" |
"6C140F0E22F39B56_49968B471EE7A9C2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(C(C(C)C)N)CC=CC1" | 21 | "2E471FBA68EACE92" |
"BEF14ABCC77C6D6A_F1938745205DE9C1_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N=C(SC)N=C1Cl)Cl" | 21 | "2E471FBA68EACE92" |
"BADD73474CA5F05D_5279F45AC8C0763E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOCC1=CC=C(N)C=C1" | 21 | "2E471FBA68EACE92" |
"059714239D38E01E_ED7C8901C3F6805E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(C=CC(=C1)F)[NH]2" | 21 | "2E471FBA68EACE92" |
"98DF8B9C22D9D470_416DE42C9186F0ED_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1=CC(=C(C=C1)F)F" | 21 | "2E471FBA68EACE92" |
"83337BB63FFFB039_C2EA5CC2FBAD24D5_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@]1(C)C[C@H]1C2=CC=CC=C2" | 21 | "2E471FBA68EACE92" |
"D5DE8D01EF71AE6C_4A950D0514788E78_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=NOC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"8DF69D6586DFB8A6_10D584AF11D425BF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(OCC)C=C1)C" | 21 | "2E471FBA68EACE92" |
"5C3FE214A1595F90_71641B8BCBB1B6D4_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC2=C1CNCC2" | 21 | "2E471FBA68EACE92" |
"7CD2F61F666CF462_9DD87C6E914DB770_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(=CC1CCC(C)CC1)C" | 21 | "2E471FBA68EACE92" |
"66B4A0452043E523_43B19B8587A1A12F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OCC)C=CC(=N1)C" | 21 | "2E471FBA68EACE92" |
"60EA72CFDFA50DDA_0BDCADDAB3BA09AA_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1CCCN[C@@H]1C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"C9DC406007F44AFE_31F3BF86112882F7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C)C(=N[NH]1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"13F3EAE19E5FED66_99171D1D27B6287B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=C(C=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"99BF4A0643C11947_B640137A6795F87E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOCC1=CC(=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"20D473F5CAD66492_7FBE12AA44730A07_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=NSC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"36FCAE19692B6DF8_3DBC73DFA451491B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1=C(C=CC=C1F)F" | 21 | "2E471FBA68EACE92" |
"F8F8E07CF08F1C81_F763ABFE78FD3AB9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CN(C(C)(C)C)C(C1)=O" | 21 | "2E471FBA68EACE92" |
"FC67CD6F17AB9C94_883D3060DB5FEF72_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C2=C(O1)C=CC=C2)Br" | 21 | "2E471FBA68EACE92" |
"6124FA0C69939A62_01D7C4426AF590B0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1CC(OC)CCC1)N" | 21 | "2E471FBA68EACE92" |
"61EC4466BDA238C4_B3AC5E0E44792DB7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(F)(F)CN1CCNCC1" | 21 | "2E471FBA68EACE92" |
"03246E140BCBDC05_BE471329F802D5EF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=CC=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"7890AAFDC457169B_2C82AFC66FCA969D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1=CSC(=N1)C(C)C)N" | 21 | "2E471FBA68EACE92" |
"1101F3C9145CA56E_21BAB2DEFA296CB4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C)OC(=C1)C(OC)=O" | 21 | "2E471FBA68EACE92" |
"22C22D431EF1ED0D_D55C6C0BD80AC1D3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(N=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"680A1DE324889105_B03EE70042BD4D12_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1(C)C(=NNC1=O)N" | 21 | "2E471FBA68EACE92" |
"BD05ECD4DD891169_4F87943B0F60A3A4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1(CCCC1)CN2" | 21 | "2E471FBA68EACE92" |
"2EECCC2F923F3E73_3F0775E8B8D956FC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1=CC=CC(=C1)OC)N" | 21 | "2E471FBA68EACE92" |
"74A57025D4977247_CC0102AFDC0B0192_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCCC(C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"044BF0E0F4EC07AD_3850ED0647622EB3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=N[N](C(C)(C)C)N=N1" | 21 | "2E471FBA68EACE92" |
"0167930B3EB530E9_48F4C1C94AB874B1_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H](C1=CC=CC(=C1)OC)N" | 21 | "2E471FBA68EACE92" |
"C7FB115BAB6AE07D_868F1D259858C4F3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1=NN=N[N]1CC2" | 21 | "2E471FBA68EACE92" |
"97E015E2F61BFAC0_19D80BB167CD9E53_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C[S](C)(=O)=O)(CN)CCl" | 21 | "2E471FBA68EACE92" |
"A42AAE432D9F0904_D04E95C3F024E822_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1C[C@H]1C2=CC=C(C=C2)F" | 21 | "2E471FBA68EACE92" |
"8F74299E4E213A29_E2795525E33D42C9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOCCOCCOC" | 21 | "2E471FBA68EACE92" |
"51868DEB7E5A426D_456BC1DAE111B63C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=C(C=C(C=C1)F)F" | 21 | "2E471FBA68EACE92" |
"B98AFC83311B863B_66CE3FBDF3595BB7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1CCC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"3EE8E9E863652BBB_C55130DBB74196EC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)OC(C)C2" | 21 | "2E471FBA68EACE92" |
"F46B9E198DB8423D_5550339C41763B1F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(C(C)(C)C)N=C1" | 21 | "2E471FBA68EACE92" |
"E4104A4E5B318E8E_2D48060282EA9DC9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(C(OC)=O)C=N1" | 21 | "2E471FBA68EACE92" |
"ADA482600AA47304_1DF2F701CE5DCEF7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC2=C(C=C1)OCC2" | 21 | "2E471FBA68EACE92" |
"EB18B74392F62C79_2A055A0544FA6E77_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NN=C2CCOCC[N]12" | 21 | "2E471FBA68EACE92" |
"772A3FC31AD1104C_221EE352D5DF274F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(SCC)C=C1)Br" | 21 | "2E471FBA68EACE92" |
"57FCD0B782929739_8F3FA39F49EC9E89_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC#CC1=C(C(=CC=C1)F)F" | 21 | "2E471FBA68EACE92" |
"671960219D21CD43_F2F946A176E6A445_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCC1=CC(=CC=C1)Cl" | 21 | "2E471FBA68EACE92" |
"80AB787E34DE7253_9C96DEB4545FCC76_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]2CC1=C(C=CC=C1)CO2" | 21 | "2E471FBA68EACE92" |
"BF43DEAFBD6030E5_14E7F934212BBAD2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1(CCOCC1)O2" | 21 | "2E471FBA68EACE92" |
"B39C9B73E93F580C_E9CCE3E07E259DC5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(OC)C1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"2235F8FA12DA4C8C_C0FC4FCA2782B43A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCN1C2CCCCC2" | 21 | "2E471FBA68EACE92" |
"8F642D282FC2EE2A_7A1F9C6BD8F500DF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=C(C(=CC=C1)Cl)Cl" | 21 | "2E471FBA68EACE92" |
"F4DB98441E87C54A_D52DDD4A30B598D1_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=N[N]1C=C(C=NC1=N2)Br" | 21 | "2E471FBA68EACE92" |
"5AD0D42E6A7DC3FC_609F8081E2F37F8F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC2=C(C=C1)CCC2" | 21 | "2E471FBA68EACE92" |
"67876AF7F080BD81_188C373BC96383EC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C2C=CC(=C[N]12)F" | 21 | "2E471FBA68EACE92" |
"78B14EEC283F4DD9_34F0AE4076EFBFF1_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC(=CC(=C1)OC)Cl" | 21 | "2E471FBA68EACE92" |
"C613B895B16DEB4E_0B8D5DF664437256_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1(CCCCC1)O2" | 21 | "2E471FBA68EACE92" |
"AC96EDA6EB714A18_31AE30E88D75D8FB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=C(C=C(C=C1)Br)Cl" | 21 | "2E471FBA68EACE92" |
"5D52D6C8D12AA99A_8C07E46699CCE3D7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=NO1)C(OCC)=O" | 21 | "2E471FBA68EACE92" |
"E1D6E85618E68C31_91F1D80A67B2C97F_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC2=C[N](C1CCNC1)N=N2" | 21 | "2E471FBA68EACE92" |
"DF906953A791C531_801F47D8006BAB2F_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC(N)(C)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"5173B3560C67FE84_3066206CEA875D4D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1OCCC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"C032CD5E20214FC2_DDE7A8588C98E3CB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC2(CO1)CCNCC2" | 21 | "2E471FBA68EACE92" |
"0E2AD5AA6F1129C2_C132EBF7307D29C2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC2(CO1)CCOCC2" | 21 | "2E471FBA68EACE92" |
"9621A67D224C3DC2_07763C24682CF03F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CSC(=N1)C2CCCO2" | 21 | "2E471FBA68EACE92" |
"F71F103D760E8563_9E267DA4BE9337B2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCCN1CCNCC1" | 21 | "2E471FBA68EACE92" |
"0D248696C3497693_C64E6FF94BD08FC6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C1N=CC=CC1=CC=C2" | 21 | "2E471FBA68EACE92" |
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