product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"3ECB5C2860DFEB19_D374B6402339423F_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H]2[C@@H](CN2)C3=CC=CC=C3" | 21 | "C7C39F2BA1295965" |
"F9F7920C19C8C77D_0C6FA4597AD54AFA_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCN(CC2CC2)CC3" | 21 | "C7C39F2BA1295965" |
"D40392A1E12F09C0_2EB22BA32C503FC1_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"8A6BFCE88D69E8C8_E7FC3ACE8EF757AD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(C(OC)=O)CC=CCO2" | 21 | "C7C39F2BA1295965" |
"90DB3C10A89966F5_63A8AF39F7A87505_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(C=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"16022510754CC632_54520BCE6EFA7D57_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(C)CNC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"E5D0D594E9D3EA2E_5F7D16C009BCE130_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNC(=O)N2CCCC2" | 21 | "C7C39F2BA1295965" |
"5B770A44B7DE3E4E_B660B86311E27470_6031_UN" | "O(C(=O)CC1CNCCC1)CC3(C2=CC=C(N)C=C2)CC3" | 21 | "C7C39F2BA1295965" |
"C6104280EA7CD20D_9C70652276681A92_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CNC3(C2)CCOCC3" | 21 | "C7C39F2BA1295965" |
"932BBBD35A6F5710_90EA74712FB1E6A2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC=C2)OC(F)F" | 21 | "C7C39F2BA1295965" |
"1A9A67CBF3AE44D6_44611158149BA5E4_6031_DP" | "O(C(=O)CC1CNCCC1)CC2(CC(OC)(C2)OC)CN" | 21 | "C7C39F2BA1295965" |
"7EE29A366753B23C_46B7D99043AD0A42_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC(=O)N2CCCCC2" | 21 | "C7C39F2BA1295965" |
"513A21934496C825_770C6C4786869C4A_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2=CC(=CC(=C2)Cl)Cl" | 21 | "C7C39F2BA1295965" |
"77EB0AB017713F13_1869AD09443DF0E3_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNC2CCCCCC2" | 21 | "C7C39F2BA1295965" |
"32BBE61A4D0A70A5_14B7EF596A9094BD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)CCCN3" | 21 | "C7C39F2BA1295965" |
"E7D819BBA2195349_6F029AAF02C2AF49_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(CN)C2=CC=NC=C2" | 21 | "C7C39F2BA1295965" |
"07880CDA2A44666A_E73EE918E58E1F70_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2)[S](C)(=N)=O" | 21 | "C7C39F2BA1295965" |
"22B6DFA2FA504C06_2D585BC07243834D_6031_DP" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)CNCC3" | 21 | "C7C39F2BA1295965" |
"3A9D8E9A690E980A_E1C82B2669D4C6FA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=C(C=C2C)C)OC" | 21 | "C7C39F2BA1295965" |
"86E680BAEF1F4378_D7711B97AD9E7826_6031_UN" | "O(C(=O)CC1CNCCC1)CC[N]2C(=CN=C2C)[N](=O)=O" | 21 | "C7C39F2BA1295965" |
"BE5C299A6F9F67A0_6F5B505696482261_6031_UN" | "O(C(=O)CC1CNCCC1)CCCN2C[C@H](C)O[C@@H](C2)C" | 21 | "C7C39F2BA1295965" |
"FE74990D6BEB3063_9A6E42C7DFF85FDF_6031_UN" | "O(C(=O)CC1CNCCC1)CC3C[N]2C=CN=C2CNC3" | 21 | "C7C39F2BA1295965" |
"04E70691FDDDA733_D1D633A31D4B3F4F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC23CCC(F)(F)CC3" | 21 | "C7C39F2BA1295965" |
"35B4AAD1575855E8_FEA93E2132C9C563_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@]2(C[C@H](C(OCC)=O)C2)F" | 21 | "C7C39F2BA1295965" |
"D5B25245E6C87E4C_88BE017AD97B21AC_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@]2(C[C@H](C(OCC)=O)C2)F" | 21 | "C7C39F2BA1295965" |
"EFEBDBA7A7230092_541A4AAE68421425_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2C3CCN(C2)CC3" | 21 | "C7C39F2BA1295965" |
"39F345607378AE43_6996556760372B44_6031_UN" | "O(C(=O)CC1CNCCC1)CC2C3=C(CNC2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"1CB8D4F666418856_CEBA3554D57AD085_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2COCCC2C3" | 21 | "C7C39F2BA1295965" |
"3BD04D54D73EE384_B62B14D91A930009_6031_UN" | "O(C(=O)CC1CNCCC1)CCCO[Si](C(C)(C)C)(C)C" | 21 | "C7C39F2BA1295965" |
"CCB6A4C39E7A3FBA_EF79C1A927250597_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H](N)C2=CC(=CC(=C2)Cl)Br" | 21 | "C7C39F2BA1295965" |
"F1D4253996BF59D0_25642CE6B46EF9E6_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=N[NH]2)C(OCC)=O" | 21 | "C7C39F2BA1295965" |
"388FF4C26FDDC2E7_9C1C987401BE55D3_6031_DP" | "O(C(=O)CC1CNCCC1)CCC2=CC(=NC=C2N)OC" | 21 | "C7C39F2BA1295965" |
"B93290E92E90F734_1E367D384DD5CE07_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCNC23CCOCC3" | 21 | "C7C39F2BA1295965" |
"30510FA68AC88CEA_75A955E2E80572A3_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=CC=C2)[S](=O)(=O)F" | 21 | "C7C39F2BA1295965" |
"7E20E989D78F6A86_584DD44FEECC7108_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)(C)CNC2CCNC2" | 21 | "C7C39F2BA1295965" |
"DF500AB9A99FF69A_D65E4793023E5C13_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC=C2)CCC=C" | 21 | "C7C39F2BA1295965" |
"70398CC35727906F_D6E6073EFBC519D7_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC2C3=CC=CC=C3" | 21 | "C7C39F2BA1295965" |
"ADA1F4F27E484DC6_BC4789297414F40E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C(C(C)(F)F)C=C2" | 21 | "C7C39F2BA1295965" |
"82611B198E66A0E6_B280E41A490FE18C_6031_UN" | "O(C(=O)CC1CNCCC1)CCN3CCC2(COC2)CC3" | 21 | "C7C39F2BA1295965" |
"8959CE8616BDD858_E1102083EEC71B2B_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CCCCN2CCCC3" | 21 | "C7C39F2BA1295965" |
"371D28417ACC2311_31A1012D8AC63542_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N2CCN(C)CC2)=O" | 21 | "C7C39F2BA1295965" |
"5EE6DE1C46D6FC5B_5B47D6C1292047EF_6031_DP" | "O(C(=O)CC1CNCCC1)CCCCCC2CCNCC2" | 21 | "C7C39F2BA1295965" |
"EDCEE81B7E7CF58E_D6DBC1E5F57AF149_6031_UN" | "O(C(=O)CC1CNCCC1)CC2OCCN(CC(C)C)C2" | 21 | "C7C39F2BA1295965" |
"39059FDAFFDB295D_FF1908E6F38EE8A2_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCCCCCCC=C" | 21 | "C7C39F2BA1295965" |
"7C0B2C956488B9BE_35DB46792F485F0C_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)CC2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"F7EB7690DD5A0FB0_99770F9674ECE97A_6031_UN" | "O(C(=O)CC1CNCCC1)CCCSC2=C(N)C=NC=C2" | 21 | "C7C39F2BA1295965" |
"87CC5FF152B831B2_CCF69ABB12AEB1AD_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(C=CC(=C2)Br)Cl" | 21 | "C7C39F2BA1295965" |
"E6B59F074C20FE90_458AE223FBDD30BD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(N=C2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"E52D3A224BC7CB66_9B0EEAE602757575_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=CC(=C(C=C2)Br)F" | 21 | "C7C39F2BA1295965" |
"20765899E67EB742_A0BF2FE20F8A7198_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N=CC=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"489D91B0026C6DA7_03CCF534DEA14842_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C(C(=C2C)OC)C" | 21 | "C7C39F2BA1295965" |
"6A8C77D2FC5E9E25_F873825C74584FA9_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=CC(=C2)Cl)S3" | 21 | "C7C39F2BA1295965" |
"108A9051650FACEE_A8802A543B7E454C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCCC3=C2N=CC=C3" | 21 | "C7C39F2BA1295965" |
"281C77B61693EFED_2CECCA0EA8904C63_6031_UN" | "O(C(=O)CC1CNCCC1)CC3(C)CC2=C(C=CC=C2)N3" | 21 | "C7C39F2BA1295965" |
"8994A99CDC9A1B24_00EB5A9FCDCF27DE_6031_UN" | "O(C(=O)CC1CNCCC1)CC(NC)C2=CC(=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"32366E2784224323_CDE7BB04EEB69EA4_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC=N[N]2CC" | 21 | "C7C39F2BA1295965" |
"FF4CA947B645643C_C01DC98B8F4AA352_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2)OC(C)C" | 21 | "C7C39F2BA1295965" |
"7E5BE3CF83032780_3445DD7D93668FE4_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC2=C[N](C)N=C2)CN" | 21 | "C7C39F2BA1295965" |
"99D47CFD17D90383_C13FDC299671C1CE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(OC)C=C2OC" | 21 | "C7C39F2BA1295965" |
"D010A0B9D9B42BC2_680611953E4E54DE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N(C)C)N=CC(=C2)Br" | 21 | "C7C39F2BA1295965" |
"5C39AB0C2A62B444_9AD75B921C41F3C0_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)C2=C(C=CC=C2)Cl" | 21 | "C7C39F2BA1295965" |
"F215D55EB3FD19EA_E196E1540C2C010E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(OC)C=C2)OC" | 21 | "C7C39F2BA1295965" |
"39F345607378AE43_BFAFDA1BB2762FEA_6031_DP" | "O(C(=O)CC1CNCCC1)CC2CNCC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"20C66B051ABCAD1C_56BF08BACB92AE5C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(OC(C)C)C=CN=C2" | 21 | "C7C39F2BA1295965" |
"AB0F204271D575F7_AC05B4A0CF146677_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N=C(C)S2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"7032C69F5ADE8BB0_3C28B2AF14B96E7E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(OC(C)C)N=C2" | 21 | "C7C39F2BA1295965" |
"35A54F0459C19E10_893ED42CE3B307CD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C(C)(C)C)C=CC=C2" | 21 | "C7C39F2BA1295965" |
"EA243589CC918281_ADC5218EEE56B4AF_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=NC(=CC=C2)Cl" | 21 | "C7C39F2BA1295965" |
"D46D51718DAEF215_C3D7588875868C2A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(CC)C=CC=C2OC" | 21 | "C7C39F2BA1295965" |
"0D47D6B32F5805A9_8E1C1FC196E01AF9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=COC3=C2C(CCC3)=O" | 21 | "C7C39F2BA1295965" |
"6DF2FBB265888CA5_608BDC6756DF9402_6031_UN" | "O(C(=O)CC1CNCCC1)CC4CN2CC3CC2(C3)CO4" | 21 | "C7C39F2BA1295965" |
"B7BA4125628F01D0_4D7944F73728E1AE_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)CC2=NC=CC=C2" | 21 | "C7C39F2BA1295965" |
"C43D84C7E0A00B4E_BA941F32977BDD64_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)C#CCF" | 21 | "C7C39F2BA1295965" |
"9CEC349D38BDC8BF_379143BAB51BC3BA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N=CC(=C2)C(C)C)Cl" | 21 | "C7C39F2BA1295965" |
"ECC19602EFF0EC5A_364AD00ADA9BE8EE_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=CC(=C(C=C2)Cl)F" | 21 | "C7C39F2BA1295965" |
"095F83503BB08C18_247D7008FFE5C320_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C3C=CC(=N[N]23)Cl" | 21 | "C7C39F2BA1295965" |
"80CCB132B993512B_83CA9C344CBF4D67_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H]2NCC[C@@H](C(C)(C)C)C2" | 21 | "C7C39F2BA1295965" |
"9DE538A139839768_991E2D6245E05437_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC=C(C)C=C2" | 21 | "C7C39F2BA1295965" |
"6D742A0367E0E8F9_B9FC811155C2CFD8_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=CC=C(C=C2)Cl" | 21 | "C7C39F2BA1295965" |
"A7D51C7EEDA9DB16_400C3066127E1F13_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=CC=C2)OC(F)F" | 21 | "C7C39F2BA1295965" |
"C1218801CAA8F53A_C67402F0C4CBD97B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(OC(=C2)C)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"91044588F58D8B7D_C54B0E31F824F66A_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@]2(C)COC[C@H]3CCCN23" | 21 | "C7C39F2BA1295965" |
"8D38F3231E61446D_D627FACFD54DA882_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2=CC(=CC(=C2)C)C)N" | 21 | "C7C39F2BA1295965" |
"852D7EA17612AB99_5B7BFD1A57F3FA21_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC(OC(C)C)CC2" | 21 | "C7C39F2BA1295965" |
"35A9C9813E64855B_CBB28181E5B5397E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=C(OC)C=C2)OC" | 21 | "C7C39F2BA1295965" |
"30CB9841E52AF07D_D1FDD61CD00C990C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=CC=N2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"D24AA2DACF8A1B35_5CFEDD5EA132BBE7_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC(=C2)N=[N]#N)F" | 21 | "C7C39F2BA1295965" |
"292A2675D24404FF_9FA5E576D783953E_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC(C)=C" | 21 | "93C49756F07983BD" |
"6E9E97C2A1A53877_83BB9595080D459F_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC(F)F" | 21 | "93C49756F07983BD" |
"28AAF2D5ABD19E08_3B5E79145C807EC4_6031_DP" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCCNC" | 21 | "93C49756F07983BD" |
"B9D818C12783274A_3F7EB466BE0F25AA_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OC[C@H](C)N" | 21 | "93C49756F07983BD" |
"C22A08622073E5B1_E32AC5F0AAEF4D69_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC(C)S" | 21 | "93C49756F07983BD" |
"DE6A4EE4E6E9AC60_9E0831C8FE2E4864_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCCSC" | 21 | "93C49756F07983BD" |
"6A5B4760A37F8B6B_DDD03B1D2E4AB113_6031_DP" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC(C)N" | 21 | "93C49756F07983BD" |
"A6DBD78E2D740080_896F149759B62492_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC#CC" | 21 | "93C49756F07983BD" |
"9C254B10D20F54FB_1C1E233923A2974D_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCCON" | 21 | "93C49756F07983BD" |
"6A5B4760A37F8B6B_22C4FD288897C55D_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC(C)N" | 21 | "93C49756F07983BD" |
"F83641E66E550169_1B65B1D9C74B2C4D_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OCC(=C)Br" | 21 | "93C49756F07983BD" |
"B8ED61497788139C_3157D150AB0AD954_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OC[C@@H](C)N" | 21 | "93C49756F07983BD" |
"79255118BD6AB31B_000CEDA06AB14ED6_6031_UN" | "CCC(OC1=CC(=CC=C1)C(C)(C)C)C(=O)OC[CH]=[C]=[CH2]" | 21 | "93C49756F07983BD" |
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