diff --git "a/data/21.csv" "b/data/21.csv" --- "a/data/21.csv" +++ "b/data/21.csv" @@ -1,64645 +1,41923 @@ product_name,product_smiles,heavy_atoms,r1_hashisy -"""3231AC98DB649021_F3FB56CA481C914D_6008_UN""","""C1(=CC(=CS1)F)C3=CC(=NCCC2=NC=CC=C2)C=CN3""",21,"""2F49D9BCCE8EC500""" -"""FBFB3FA24BE7CD31_FE89C523F4803E2A_7022_UN""","""C1(=CC(=CS1)F)NC2=CC(=CC=C2)C3=NC(=NO3)C4CC4""",21,"""2F49D9BCCE8EC500""" -"""652DD521829C6AB0_FA2C05BE9674D315_7022_UN""","""C1(=CC(=CS1)F)OC3=CC=C2C(=CC(OC2=C3C)=O)CCl""",21,"""2F49D9BCCE8EC500""" -"""9075AB735034EF22_E846088473BC0C86_7022_UN""","""C1(=CC(=CS1)F)NC2=NC(=CS2)C4=CC3=C(C=CC=C3)O4""",21,"""2F49D9BCCE8EC500""" -"""F913CC1BABA0732D_C9C273F3DFC9DB35_7022_UN""","""C1(=CC(=CS1)F)OCCCC2=N[N]3C(=N2)N=C(C)C=C3C""",21,"""2F49D9BCCE8EC500""" -"""828F15ADA8086E70_4F8A32546732523F_7022_UN""","""C1(=CC(=CS1)F)NCC2=CC=C(C=C2)COCC(F)(F)F""",21,"""2F49D9BCCE8EC500""" -"""741E8F43987E5F0D_D4FB3A0868E41F25_7022_UN""","""C1(=CC(=CS1)F)NC2=C(C(OC)=O)C(=CS2)C3=CC=CS3""",21,"""2F49D9BCCE8EC500""" -"""69AE4A5B84142574_6B95483E502BA3E6_7022_UN""","""C1(=CC(=CS1)F)OC(=CC(=O)C2=CN=CC=C2)C(F)(F)F""",21,"""2F49D9BCCE8EC500""" -"""D8703DBAE1B74214_2A2C9C7BF457D7D5_7022_UN""","""C1(=CC(=CS1)F)OC2=C(C=CC=C2)C(=O)N3CCOCC3""",21,"""2F49D9BCCE8EC500""" -"""391A294430CD042F_429121CA9944CB8A_7022_UN""","""C1(=CC(=CS1)F)NC(C)C(N2CCCC2)C3=CC=CC=C3""",21,"""2F49D9BCCE8EC500""" -"""5DFFC35C43EFE33B_683320300E1F6D4A_7022_UN""","""C1(=CC(=CS1)F)OC2=C(C=C(C=CC(OC)=O)C=C2)OC""",21,"""2F49D9BCCE8EC500""" -"""B3A6FECD1487A6FC_86C8239DFF30A6CE_7022_UN""","""C1(=CC(=CS1)F)OC(C[N]2C=NC=N2)C3=CC=C(C=C3)Cl""",21,"""2F49D9BCCE8EC500""" -"""C358E1CA2AF5F3B1_D80FB31AA9AAEFAB_7022_UN""","""C1(=CC(=CS1)F)N3N(C(CC)C)C2=NC(C=C(C2=C3)C)=O""",21,"""2F49D9BCCE8EC500""" -"""9D827F1099A6F14C_E083049494F1E231_7022_UN""","""C1(=CC(=CS1)F)NCC(N2CCCC2)C3=C(C=CC=C3)Cl""",21,"""2F49D9BCCE8EC500""" -"""8A3C2B49100D5F5D_078C1B6F113E2FAC_7022_UN""","""C1(=CC(=CS1)F)N3N(CC(C)C)C2=NC(C=C(C2=C3)C)=O""",21,"""2F49D9BCCE8EC500""" -"""785D9F3DB6003ADF_C60F93C67FE698AC_7022_UN""","""C1(=CC(=CS1)F)NC3=C(SC2=NN=C[N]2C)C=CC(=C3)Cl""",21,"""2F49D9BCCE8EC500""" -"""6F1EC9166F37CD36_2F8744614F654E14_7022_UN""","""C1(=CC(=CS1)F)NC2=C(C(OCC)=O)C3=C(S2)CCCC3""",21,"""2F49D9BCCE8EC500""" -"""3E12F721F16A5C7C_B653BA917165AD1D_7022_UN""","""C1(=CC(=CS1)F)NC2=CC=CC(=C2)[S](N(CC)CC)(=O)=O""",21,"""2F49D9BCCE8EC500""" -"""22A6BF66F0C045E7_4C8F30F7D19D0A8E_7022_UN""","""C1(=CC(=CS1)F)OCC2=C(Cl)N=C(Cl)[N]2C3=CC=CC=C3""",21,"""2F49D9BCCE8EC500""" -"""B77B70FC7CBA84E6_3DB902052E3B550F_7022_UN""","""C1(=CC(=CS1)F)NC2=CC=C([S](N(CC)CC)(=O)=O)C=C2""",21,"""2F49D9BCCE8EC500""" -"""D0DA72C7A9D47FE3_C1FF79F684982705_7022_UN""","""C1(=CC(=CS1)F)NC2=NC(=CS2)C3=C(C=C(C)C=C3C)C""",21,"""2F49D9BCCE8EC500""" -"""421F5E9FB88152C1_9235146B10D1E2E7_7022_UN""","""C1(=CC(=CS1)F)NC2=CC=C(C=C2)C4=C[N]3C=CSC3=N4""",21,"""2F49D9BCCE8EC500""" -"""9C01FF8E0C5A334B_AA8EC38543A51990_7022_UN""","""C1(=CC(=CS1)F)NC3=NN=C(SCC2=C(C=CC=C2)F)S3""",21,"""2F49D9BCCE8EC500""" -"""B43960A2378B2262_1994FA6EDA7B380A_7022_UN""","""C1(=CC(=CS1)F)NC3=CC=C(N2CCN(CC)CC2)C=C3""",21,"""2F49D9BCCE8EC500""" -"""63D84DAC72347A1F_6030767AC31185D2_7022_UN""","""C1(=CC(=CS1)F)OC2=CC4=C(C=C2)C3=C(CCC3)C(=O)O4""",21,"""2F49D9BCCE8EC500""" -"""4F48E09B30D9C074_50ADAFE35477EF08_7022_UN""","""C1(=CC(=CS1)F)NC2CCCCC2N3CCC(OC)CC3""",21,"""2F49D9BCCE8EC500""" -"""74A0678E3B3E65E0_A12CB93C637FCACF_7022_UN""","""C1(=CC(=CS1)F)OC2=C(C=CC=C2)C(=O)N3CCCCC3""",21,"""2F49D9BCCE8EC500""" -"""EB37E1E3DC52D109_64416E1357CF665C_7022_UN""","""C1(=CC(=CS1)F)N3N=C(COC2=CC=C(C)C=C2)OC3=S""",21,"""2F49D9BCCE8EC500""" -"""FA9102554B28E20C_D86424A8D44182E7_7022_UN""","""C1(=CC(=CS1)F)NCCC2=CC(=C(OCC)C=C2)OCC""",21,"""2F49D9BCCE8EC500""" -"""C4F7BC5A986D2947_16F53BFD3D1B97B4_7022_UN""","""C1(=CC(=CS1)F)OC3=CC(N2CCCC2=C3C(OC)=O)=O""",21,"""2F49D9BCCE8EC500""" -"""A31F104619CE80AE_F54B805E9ACFE0CC_7022_UN""","""C1(=CC(=CS1)F)NC2=C(C(OCC)=O)C3=C(S2)CSCC3""",21,"""2F49D9BCCE8EC500""" -"""E10FA901D70F1BEF_356E998C751B113B_7022_UN""","""C1(=CC(=CS1)F)NCC2=C(C=CC=C2)CN3CCCCC3""",21,"""2F49D9BCCE8EC500""" -"""9301A80BE41CF58D_BCCEF65FD583440B_7022_UN""","""C1(=CC(=CS1)F)NC3=NC2=NC(=N[N]2C(=C3)C)C(F)(F)F""",21,"""2F49D9BCCE8EC500""" -"""90541974E4244DB4_9D507887692867D1_7022_UN""","""C1(=CC(=CS1)F)NC2=C(C=CC=C2)OC3=C(C=CC=C3)Cl""",21,"""2F49D9BCCE8EC500""" -"""BFCC336D25262BF6_2390EABCAF88A594_7022_UN""","""C1(=CC(=CS1)F)NC2=CC=C(C=C2)SCC3=CN=CC=C3""",21,"""2F49D9BCCE8EC500""" -"""F604F92CDACD7F39_6143E7D34B5ED108_7022_UN""","""C1(=CC(=CS1)F)NC2=CC(=N[N]2C3=CC(=CC(=C3)C)C)C""",21,"""2F49D9BCCE8EC500""" -"""502B92A0C674C1AC_3180D3AE734B17F3_7022_UN""","""C1(=CC(=CS1)F)NC2=CC3=C(C=C2)SC(=C3)C(OCC)=O""",21,"""2F49D9BCCE8EC500""" 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+"""CCF6A8D674D12F30_82AA5F4F4C13D09E_2875_UN""","""NCCCCCC[N]1N=NC(=C1)SC2=CC=C(CO)C=C2""",21,"""A7840FF66AF9E52C""" +"""7DB07DED3BDD46B9_265F63F8A399A97B_2875_UN""","""NCCCCCC[N]1N=NC(=C1)C23CCC(OC)(CC2)C3""",21,"""A7840FF66AF9E52C""" +"""B875929A87EEEFD5_379B46E4B93C8979_2875_UN""","""NCCCCCC[N]1N=NC(=C1)C2=CC(=C(CN)C=C2)F""",21,"""A7840FF66AF9E52C""" +"""950F27D26B4E8923_E0C127812BBD8F4F_2875_UN""","""NCCCCCC[N]1N=NC(=C1)C(N)C2=CC=C(C=C2)F""",21,"""A7840FF66AF9E52C""" +"""6A3B95D86B6479C3_E9EEEF5831E780CD_2875_UN""","""NCCCCCC[N]1N=NC(=C1)CN2CCC(CC2)C#N""",21,"""A7840FF66AF9E52C""" +"""692662340A1621DC_8F0C8174CC6999F6_2875_UN""","""NCCCCCC[N]1N=NC(=C1)C(C)(O)C2=CC=CC=C2""",21,"""A7840FF66AF9E52C""" +"""45EA9F94F832F26F_7A9AD7292F85AAE7_2875_UN""","""NCCCCCC[N]1N=NC(=C1)COCC2=CC=CC=C2""",21,"""A7840FF66AF9E52C""" +"""F60FF5AB084E0698_9A9C8D43FF455AF4_2875_UN""","""NCCCCCC[N]1N=NC(=C1)CCN2CCCSCC2""",21,"""A7840FF66AF9E52C""" 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+"""227E337583173F50_D67EB65B61B1AFAD_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)CCNC3CCOCC3""",21,"""FEF01E0E32DC21AE""" +"""67F3C819B8A17858_8D04A05651ECEB18_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)C3(CCC(C)(C)CC3)O""",21,"""FEF01E0E32DC21AE""" +"""CFD2E7ED44D14478_609BF149C7672ED8_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)C3(O)CCC(F)(F)CC3""",21,"""FEF01E0E32DC21AE""" +"""B4FA749429927D6A_BE1ECE1983D0ED50_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)C(C)(C)N3CCNCC3""",21,"""FEF01E0E32DC21AE""" +"""77CFDA61E97C7F1B_92FFA068A95AF203_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)COC3=CC=CC(=C3)Br""",21,"""FEF01E0E32DC21AE""" +"""776ABC79C2AE5FD4_F45E86E807CE2E00_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)C3=C(C=CC(=C3)OC)Cl""",21,"""FEF01E0E32DC21AE""" +"""27B97653BCA415F2_F87279670DC8CD02_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)[C@@H]3CCCCN3C(C)=O""",21,"""FEF01E0E32DC21AE""" +"""14411B6B8F6727DD_A4DC0CA2530CE355_2875_DP""","""N1CCCC(CC1)[N]2N=NC(=C2)COC3=CC=CC(=C3)N""",21,"""FEF01E0E32DC21AE""" 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