product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"0BC660012D6ECA24_674CB2BA2EED05ED_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C(OC)=O)CCC1" | 21 | "2ABD1A31041160FA" |
"E46865475BE16ECA_F6B9EF2CCEB3E5B9_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CC(=CC=C1)Br" | 21 | "2ABD1A31041160FA" |
"99B57EBE4C7EE80C_32DECA44CB9F1424_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CNCC(C)(C)O1" | 21 | "2ABD1A31041160FA" |
"DCFBB1BD1EF6E092_A2697B0ECBAB1447_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CN2CCC1CC2" | 21 | "2ABD1A31041160FA" |
"4C96A711785B3813_930191C079EC5DA4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(COC)CCCC1" | 21 | "2ABD1A31041160FA" |
"F458BD8432B8D891_0A109C44621EBAF3_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CCCN1C(C)=O" | 21 | "2ABD1A31041160FA" |
"CD03C29D5FB15ACB_D1A7D9561019711F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCCNC(N)=O" | 21 | "2ABD1A31041160FA" |
"0C77290958D54023_4F0D7DE1F9DBB165_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C(=CC=C1)Br)Cl" | 21 | "2ABD1A31041160FA" |
"7DB45AEA60AC415F_AF01B2D09D5EA1A6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CC=CC(=N1)C" | 21 | "2ABD1A31041160FA" |
"48B011EFEC20F2CB_86D7E6D81B48CA88_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=CC(=C1)I)I" | 21 | "2ABD1A31041160FA" |
"53FD11C70CB429FA_E94AE5C41DE89FA7_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=NC=C(C)C=C1" | 21 | "2ABD1A31041160FA" |
"312D170ED33041A4_4773647CD5B7AD52_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)C1=CN=CC=C1" | 21 | "2ABD1A31041160FA" |
"862F6EF2B6166DE3_920B86B9B97D4707_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)Cl)I" | 21 | "2ABD1A31041160FA" |
"B64D82ED5319F344_C3E24283D8D3B74D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=CC(=C1)CC" | 21 | "2ABD1A31041160FA" |
"CE374D5FE5AEFBEC_4C4EF3AA68B559E9_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN2CC1(COC1)C2" | 21 | "2ABD1A31041160FA" |
"C96896A2D1F98920_4FE15CFB1E6D2632_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=NC(=C(S1)C)C" | 21 | "2ABD1A31041160FA" |
"BE114D0DC1FB0435_CEDA3C2A164B3C28_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CN=CC(=N1)C" | 21 | "2ABD1A31041160FA" |
"D423EC3594F9F57F_83A6843F14BB157E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)C1=NC=CC=C1" | 21 | "2ABD1A31041160FA" |
"F4AF36FDC07CAB85_5C51E965C0849E10_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=N1)Br)Cl" | 21 | "2ABD1A31041160FA" |
"AE8191B0CC0A726C_AB2E63A160EE45B2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC2CCC1CC2" | 21 | "2ABD1A31041160FA" |
"54F8B59009AC96D6_8D69AA1AA63E92B0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC2CCC1C=C2" | 21 | "2ABD1A31041160FA" |
"D2A13A7DBC15BF66_A0E02C421E8A399C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)C1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"5592CBF9D4EAC5A4_876A2821F286565E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(NC)C=CC=C1" | 21 | "2ABD1A31041160FA" |
"BE8C7C439A99ED40_7A5E918309FBEF65_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CC)CC(F)(F)F" | 21 | "2ABD1A31041160FA" |
"696C7278977EA439_A8069ED470500F36_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C=C(N=C1)Cl" | 21 | "2ABD1A31041160FA" |
"39121C305561CAF3_6E1B1DF3B3A9CC01_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=CC(=C1)Br)I" | 21 | "2ABD1A31041160FA" |
"7E7EE5B6523BA589_2E83F5E2229DE705_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1C[C@H]2CC[C@@H]1C=C2" | 21 | "2ABD1A31041160FA" |
"3AE045691C3CEBB9_D7B73BC4AE916831_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C(=C1C)[Si](C)(C)C" | 21 | "2ABD1A31041160FA" |
"A94C6AB793A2D5A8_46BDCDBEDC0DEE0E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)N1CCCCC1" | 21 | "2ABD1A31041160FA" |
"1EC441620D1414EF_A5E6A1D6CBF796FF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCC1CCCO1" | 21 | "2ABD1A31041160FA" |
"0DAF1780C6F85535_23556FCE38270253_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(C)SC(=N1)Br" | 21 | "2ABD1A31041160FA" |
"ECD60D85AF0955D2_92393BE04D7A9413_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC#C[Si](C)(C)C" | 21 | "2ABD1A31041160FA" |
"81A351651340017F_6098352DF82FFFFE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)CC(F)(F)F" | 21 | "2ABD1A31041160FA" |
"E84D396F44222264_710B9EDE6706E32F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CC=CC(=C1)C" | 21 | "2ABD1A31041160FA" |
"8E512C3DC5A6FCB1_7698D46F86B6D617_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCSC1=NC=CC=C1" | 21 | "2ABD1A31041160FA" |
"A969AAFEFDE646C9_D667192510AE0274_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCCOCCF" | 21 | "2ABD1A31041160FA" |
"ADE61DD90441D724_96B1B1598A2CA11C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1NCCCC1C" | 21 | "2ABD1A31041160FA" |
"666DC59A024B184C_65B0726BE77C4DED_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)C1CCCCN1" | 21 | "2ABD1A31041160FA" |
"177E7DC76935D7AF_E5E49C5AB5961420_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)C1CCNCC1" | 21 | "2ABD1A31041160FA" |
"AEE0BBE03ED32594_9551E926E70653FB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)[N]1C=CC=N1" | 21 | "2ABD1A31041160FA" |
"AF9C58B536D778B5_C99D58E9426D84CF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CN(CC1)CCC2" | 21 | "2ABD1A31041160FA" |
"803A42D52D1C3184_436247E18FAD95B2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)N)Br" | 21 | "2ABD1A31041160FA" |
"8ACDC3EF36537FBD_614F3E25E42596CE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)N1CCOCC1" | 21 | "2ABD1A31041160FA" |
"A9497EE6FD9F4CA6_037CB5952722F28E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)C1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"3684283C1C92CE6D_70A195F16F5006AD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CNCC1OCC" | 21 | "2ABD1A31041160FA" |
"DCE808A0D240E17B_3CE80D2C7DD60289_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=[N+](C)C=CC=C1" | 21 | "2ABD1A31041160FA" |
"0B85B90111120689_93DF9C62304BA595_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1(N)CCOCC1" | 21 | "2ABD1A31041160FA" |
"BEAC373CA5E661DD_13413C7AE827C6DD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=C(C=C1)CF" | 21 | "2ABD1A31041160FA" |
"4DBCB753C31217C4_EE017A27E26A7FB1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCCOCC=C" | 21 | "2ABD1A31041160FA" |
"C799044F46D4D473_922F744C53AD710C_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1(CN)COCCN1" | 21 | "2ABD1A31041160FA" |
"F57AE2AF927E6C78_ADAE346FB43202AC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C(=NS1)OC)Br" | 21 | "2ABD1A31041160FA" |
"F907DC55B99C0A06_19027187D1D781C0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCN1C(C)(C)C" | 21 | "2ABD1A31041160FA" |
"13DF2F8F71E024EE_02DFA150CCF6F1CD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(OC)C1CCCC1" | 21 | "2ABD1A31041160FA" |
"E7741E5CB75286A5_84BC053AC46D57BB_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1CCC2(CN1)CC2" | 21 | "2ABD1A31041160FA" |
"33EB168B49703EC3_12C0D2645A462CD1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C(CC)(F)F)(C)C" | 21 | "2ABD1A31041160FA" |
"81DE34A94EABCF60_C12C4F9DBDABFE17_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C1=CN=C[N]1C)N" | 21 | "2ABD1A31041160FA" |
"5C379EFB20F1FB0F_D344CEA0042512F2_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@@H](N)C1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"9ECD023FB75FFF7F_C2D8703F43174CD8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=NN=C1C)C" | 21 | "2ABD1A31041160FA" |
"B24B5658FF3D71F0_BA2ECD47FDF4AB22_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=NC=C1)OC" | 21 | "2ABD1A31041160FA" |
"217C2AC9CD3196DD_76E94ACBA2B71B50_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(CC)N=CC=C1" | 21 | "2ABD1A31041160FA" |
"6A3164C78B93D80A_098899AEC8AE3259_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C(OCC)=O)CC1" | 21 | "2ABD1A31041160FA" |
"B66E47B69759035D_06466E4B7E945B45_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=CS1)COC" | 21 | "2ABD1A31041160FA" |
"9C0B8F037E039E0A_7FF0AB37F737BE7F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C2CCC(C1)CN2" | 21 | "2ABD1A31041160FA" |
"29EBB19B977E2FFF_345C0EFF51C6E3BB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCSCC1=NC=CS1" | 21 | "2ABD1A31041160FA" |
"22B29D98CB748294_E00DFFCF873215A1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCCCC1(C)C" | 21 | "2ABD1A31041160FA" |
"6925B29E04A0D939_41991E59E5C14F7D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(C)(C)CN1" | 21 | "2ABD1A31041160FA" |
"F1D4D82971002AC9_4249DBF050EA4FF5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(C)SC(=C1)C" | 21 | "2ABD1A31041160FA" |
"E85B50C28C94E30D_A3DD9B56499A1861_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NN=C(C(C)C)S1" | 21 | "2ABD1A31041160FA" |
"4B44AC3085FB2144_C1531E353B1D67AF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(C=C1)F)Cl" | 21 | "2ABD1A31041160FA" |
"E2D4A7CDA665F8D2_84AAC2E401DCCC3D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)N=CC(=C1)F" | 21 | "2ABD1A31041160FA" |
"AB3434AFD5252C69_1A22BC4809AED517_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1CCCN1C(N)=O" | 21 | "2ABD1A31041160FA" |
"6925B29E04A0D939_7D3ECDF749370BB9_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1CCC(CN1)(C)C" | 21 | "2ABD1A31041160FA" |
"4D751653D641FB9E_3E8D3D341259F563_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C=CC=C1I" | 21 | "2ABD1A31041160FA" |
"7E1DE73BF20D4D0A_723EACCCE2FCA5F7_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=NO1)C(F)F" | 21 | "2ABD1A31041160FA" |
"9B70AC6EB092E07A_5C7C192FA7BC4A7C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC#CC1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"970334778E620D9A_8901D7726D8BE202_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CN=C(O1)C2CC2" | 21 | "2ABD1A31041160FA" |
"C894251B0F70DF7D_EECFC04FEE75778A_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@]12CCC[C@H]1CNC2" | 21 | "2ABD1A31041160FA" |
"4B04DF6082CA268A_C18262BE6ED1F0FA_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H](N)CC1=C[NH]C=N1" | 21 | "2ABD1A31041160FA" |
"B2B857AE34A86C4F_B635069D25B249F5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC=C)CCCC1" | 21 | "2ABD1A31041160FA" |
"C618920EF4D87D3E_1E0BFEF31CC29D51_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=N[N](C(=C1Br)C)C" | 21 | "2ABD1A31041160FA" |
"A5D9C5AF14282CF1_295AB4A776BCE71C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCN(C)C1=O)C" | 21 | "2ABD1A31041160FA" |
"02A6E853A83B067F_318DDC3E3E555201_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[N+](CC)(CC)CC" | 21 | "2ABD1A31041160FA" |
"BA51B75FE122B779_C01B39E74C3BE845_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCCC1CCCNC1" | 21 | "2ABD1A31041160FA" |
"F7B8872CA2ADE6E8_A4B7EFE3AF3977AB_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCNC1CCCNC1" | 21 | "2ABD1A31041160FA" |
"636F8505D6AC5C48_BFE3CFC1A13C25F2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=N1)Br)F" | 21 | "2ABD1A31041160FA" |
"A0F901D4BA3AB5A1_58C809FEAE43DCF2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=COC(=N1)C2CC2" | 21 | "2ABD1A31041160FA" |
"16375DA21719D646_181A9ECEE32CDC10_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCC1(N)CCCCC1" | 21 | "2ABD1A31041160FA" |
"526A11CA3B531D2B_9D03018E52FFB790_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CCCC1OCC2" | 21 | "2ABD1A31041160FA" |
"7CB20C9881FB1DA9_7D02DB1D7DD2C5FE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(NCC(OC)C1)C" | 21 | "2ABD1A31041160FA" |
"7CB20C9881FB1DA9_0F561AAE74ADFC65_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1(NCC(OC)C1)C" | 21 | "2ABD1A31041160FA" |
"6913C2714CD85F4E_69A7A1A7E22F67DA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=N[N](C(=C1)OC)C" | 21 | "2ABD1A31041160FA" |
"B99347871AE6B474_0C5041F3220CAEBF_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCNC1CCNCC1" | 21 | "2ABD1A31041160FA" |
"1AD029010EDB7041_84623E2817B20461_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC2CC1(CCC1)CO2" | 21 | "2ABD1A31041160FA" |
"5DF4CE209EA77C19_CDBC1C4B6687A10F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CN=C(N=C1)S" | 21 | "2ABD1A31041160FA" |
"F404CD0C44E89D50_E47351B5DC2D449D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=N[N]1C(F)F" | 21 | "2ABD1A31041160FA" |
"B7A9E320B77F7020_BDE28F34BA6D8F9B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(=C)C1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"BE9CD31E85D0F51F_6187E23B18D27944_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)C)Br" | 21 | "2ABD1A31041160FA" |
"99CA06F25DC1048C_76453EA5271257E1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)CC1=CN=CS1" | 21 | "2ABD1A31041160FA" |
"CF04EAB3CF5ED24F_877B53AFACDDD213_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=N[N]1CC)Br" | 21 | "2ABD1A31041160FA" |
"1D4D4749802007A1_A5B07F9376086794_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=C(OC)S1)Cl" | 21 | "2ABD1A31041160FA" |
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