product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"9F6E85AFC7125F0A_5049ACF50CC02C5C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCN=[N]#N" | 21 | "6269CE3201B8511C" |
"2B6E8E8BBC261D6F_E3FB27E875E70F6A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[S](CCC)(=O)=O" | 21 | "6269CE3201B8511C" |
"F88ABEFDDF67FF78_847A95B1CAFB2D98_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2" | 21 | "6269CE3201B8511C" |
"09C8BE741E08BA53_C26FE310A701BC95_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(C)(F)F" | 21 | "6269CE3201B8511C" |
"8506E47D18F9590C_6B790FF40C8B9023_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCNC2(C)C" | 21 | "6269CE3201B8511C" |
"9F0FF8141A1433F6_B1AB1284E9B086CA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCSCC2" | 21 | "6269CE3201B8511C" |
"4E03E9D4E9360B39_4E82D541C16D53AF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)CNC2)C" | 21 | "6269CE3201B8511C" |
"8FE0A8B92F9B21AD_D898A36CD0C9963E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCSC2(C)C" | 21 | "6269CE3201B8511C" |
"59B4064A866A87A8_F50000FAD11C17A9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=NC=C2" | 21 | "6269CE3201B8511C" |
"9C94932D47380060_ACA982A66599DB49_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(F)(F)F" | 21 | "6269CE3201B8511C" |
"B5B6ECF36C3D8CA2_BBA67A9AF34D1439_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C=CN=C2" | 21 | "6269CE3201B8511C" |
"CE98D0F2041ADA21_AF29A70A55F74D7A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CNCC2" | 21 | "6269CE3201B8511C" |
"966DE53691E9EB19_9E066CFCF54F4A70_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=NC(=N2)N" | 21 | "6269CE3201B8511C" |
"6F791B9E6BE81125_68569AE2F93C2EA4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CC)S2" | 21 | "6269CE3201B8511C" |
"28CC5CD7917300BB_618BD6DC253D1AF2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC(CC)CC" | 21 | "6269CE3201B8511C" |
"840FB04E77C75410_67EF98107D1EA3AA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]3[C@@H]2CNC[C@@H]2C3" | 21 | "6269CE3201B8511C" |
"5CB2BB9953599CA7_0BCF3658F58D9E58_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CC(CC)C2" | 21 | "6269CE3201B8511C" |
"68E905C48A647F6B_E44D701C61BBCF6F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2I)C" | 21 | "6269CE3201B8511C" |
"8CE8AA68C8FD11F0_017B2CCC7A8D411E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)N" | 21 | "6269CE3201B8511C" |
"017D67FD56928F96_39E36105C781D668_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]3[C@H]2CNC[C@H]2C3" | 21 | "6269CE3201B8511C" |
"15C59F3A953D90D9_A024B4079467CA0D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[CH]2CC[C](=[CH2])CC2" | 21 | "6269CE3201B8511C" |
"4760FB997C4EEC60_1B4D9206F5112878_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2COCCCO2" | 21 | "6269CE3201B8511C" |
"5B016BC13225661E_C8DFFB6BF5034CAC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)(F)F)CC2" | 21 | "6269CE3201B8511C" |
"1213ECCF0079BD4D_087E32B262F5FCBC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCCO2" | 21 | "6269CE3201B8511C" |
"5C25D3AC0BA7394C_9D8A0AE3FA7F379F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC=C2)F" | 21 | "6269CE3201B8511C" |
"E63896CD0BC3F316_4B4253C3F53CBF7A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC2=C(C(NN=C2)=O)Cl" | 21 | "6269CE3201B8511C" |
"74A32048F0033ABA_73600796DE5562C8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CS2)Br" | 21 | "6269CE3201B8511C" |
"D75C89012894D212_8445DB7A94A561AA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC(C2)CCO3" | 21 | "6269CE3201B8511C" |
"D3035E1B3D68FC55_4AC690E2E9F94A85_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC=C2CCNCC2" | 21 | "6269CE3201B8511C" |
"3C6FF8B768ECBDC4_CB748E091FAAE01B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C3CCC(N2)C3" | 21 | "6269CE3201B8511C" |
"90358F6B90F95531_3D69981CB24502FD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C2=N[NH]C=N2" | 21 | "6269CE3201B8511C" |
"9E9884F2D035E3FF_D0D00F7CECADDED7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC(C)(C)C2)C" | 21 | "6269CE3201B8511C" |
"1255C34076641064_9FF60ADF7F3B6592_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)C[S](=O)(=O)C2" | 21 | "6269CE3201B8511C" |
"903205984CD05403_3575AEC90B5423F3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([N]2C)Br" | 21 | "6269CE3201B8511C" |
"584FA05C8E61E046_B25CCC00239B7100_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C[N]2C)C" | 21 | "6269CE3201B8511C" |
"71EA87DDC60EEDCA_53ECBA2520252AD5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H]2C(F)(F)F" | 21 | "6269CE3201B8511C" |
"A65081D1C269ECF6_30AFD84387A65967_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H](OC)CN2" | 21 | "6269CE3201B8511C" |
"999FCE0813FB1507_D4959D3AE7C1EDFA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2NCCNC2" | 21 | "6269CE3201B8511C" |
"EEE475BBA7C7BAA4_D588D63AB765F8E8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CCC#N" | 21 | "6269CE3201B8511C" |
"8DFC90091400D8C1_AF7F978B1610FC3D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC=C2N" | 21 | "6269CE3201B8511C" |
"D851E33FD93F9A55_21B2EABAEDF94ACD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC2=COC=C(Br)C2=O" | 21 | "6269CE3201B8511C" |
"79E8007C3D43DFF1_AE411A11D8368ED9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(CN)[NH]2" | 21 | "6269CE3201B8511C" |
"961971E662A4B75C_E6A4FEC881C0C42F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(N)S2" | 21 | "6269CE3201B8511C" |
"392750EC24668758_4E0A78BD005BDA64_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC(CN2)(F)F" | 21 | "6269CE3201B8511C" |
"8B4C8A32BC1B971A_2732C2EB9C5BAC8E_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2COCCNC2" | 21 | "6269CE3201B8511C" |
"1A3CCB0A1EEF614E_2839D8E4CEEB5EA8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)F" | 21 | "6269CE3201B8511C" |
"B6E5C64DED08C59D_AA5CB51EC5183131_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN(CC)CCN" | 21 | "6269CE3201B8511C" |
"6C3E4213FE23D81C_5973843C5B8D306D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)NC2CC2" | 21 | "6269CE3201B8511C" |
"9C71A9BF8A0087DC_624FCE42A849526C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CC2)C3" | 21 | "6269CE3201B8511C" |
"D8A953AF01571B76_D56A3E5367BF61C8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CN=C2)F" | 21 | "6269CE3201B8511C" |
"0A9E45C7C0D9EB8D_7B0A85CD4D6AA85D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCOC(C)C" | 21 | "6269CE3201B8511C" |
"97B722099F03162A_A5DE51226065F552_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[N]2C)Br" | 21 | "6269CE3201B8511C" |
"594BB84E53A0F316_77A4AB643562E292_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCNC2COC2" | 21 | "6269CE3201B8511C" |
"D3035E1B3D68FC55_0BF3B4FA578DA7BC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC=C2CCNCC2" | 21 | "6269CE3201B8511C" |
"BFD1DEB6CD9CF8EB_8F72734BD2BA0268_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC=C2CCOCC2" | 21 | "6269CE3201B8511C" |
"CB321CB4D2C70057_EA1FBD83F440BE39_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCOCC2CC2" | 21 | "6269CE3201B8511C" |
"5E66DA178758FAFB_A72664BF5E0799C2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)(C)NC2" | 21 | "6269CE3201B8511C" |
"2FC21D32D6B02DC6_1822A9C29CF16880_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CCC#C" | 21 | "6269CE3201B8511C" |
"6CD359FF8EA3B330_A01554CD24FBE8A8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(Cl)S2" | 21 | "6269CE3201B8511C" |
"FA5AD219F76AC853_E8231A3D59E546D4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC(C(C)C)C2" | 21 | "6269CE3201B8511C" |
"21767D0490D4B462_2FBAA37156547838_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(CN)C=CS2" | 21 | "6269CE3201B8511C" |
"ACE936DA537D5A03_8A41DFA11E508662_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCNCCO2" | 21 | "6269CE3201B8511C" |
"362E8F086A268255_5057B5A81D80AB5F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCCN2CC" | 21 | "6269CE3201B8511C" |
"768BDAD170310EB3_FA14055FFC6E27E1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[S](F)(F)(F)(F)F" | 21 | "6269CE3201B8511C" |
"8B4C8A32BC1B971A_FDA8111A2E81D92B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2COCCNC2" | 21 | "6269CE3201B8511C" |
"B00E4FF1866C0E57_1F8779648ECB7E50_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC(F)(F)C2" | 21 | "6269CE3201B8511C" |
"905DFCED52B3AF06_21EBE52666DD6996_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)C" | 21 | "6269CE3201B8511C" |
"8A9A0AF42873EF44_EF8EEF2A357E6893_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)CC" | 21 | "6269CE3201B8511C" |
"07A76D09A4BFFAE6_E057010F76BCB823_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2CCC2" | 21 | "6269CE3201B8511C" |
"74212792E449BED2_A3985F011352D1BB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@]2(C)CCC[C@H]2N" | 21 | "6269CE3201B8511C" |
"3ACB7AE26A628132_E4327D8B2C42898E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C=C2" | 21 | "6269CE3201B8511C" |
"3D9FFD24979AAFA2_6B32158390DB97A0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(COC)(C)CN" | 21 | "6269CE3201B8511C" |
"5C742155A5314E19_5DBB0FDB54E9559E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCC2" | 21 | "6269CE3201B8511C" |
"2CAFA66AB959B644_B993C48AAE3CC675_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H](NC)CC(C)C" | 21 | "6269CE3201B8511C" |
"99A7C56FA325A69E_A046F320F7091948_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CN(C)C2)CCl" | 21 | "6269CE3201B8511C" |
"F17E52942821331B_0184805A590893FA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CS2)C#N" | 21 | "6269CE3201B8511C" |
"4F047DE3E8E743CB_F2D875D4A7631EFF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)C(=C2)N" | 21 | "6269CE3201B8511C" |
"C715CC2969495010_AB0C80507B813247_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC=C2" | 21 | "6269CE3201B8511C" |
"9CFEABDC47FCE05E_239D2B7FDC363A4A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)CC" | 21 | "6269CE3201B8511C" |
"A54C165CDB85A680_82127532E1803DCA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC=CCCCCC" | 21 | "6269CE3201B8511C" |
"4311F0E4B6579550_4097E0CEFF140101_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNCCC(C)C" | 21 | "6269CE3201B8511C" |
"BFF2C457774774E2_DC22BACA9D7AFBBB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)ON=C2Br" | 21 | "6269CE3201B8511C" |
"FA81D6BA1133C36E_0606C0D6CAB1E171_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2NC(OC2)(C)C" | 21 | "6269CE3201B8511C" |
"DE4A98B3836DD463_28F4AE8B5CF596F4_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2NC(OC2)(C)C" | 21 | "6269CE3201B8511C" |
"D8FD17EA3AE24A46_2E92993A329751C3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN(CC)C(C)C" | 21 | "6269CE3201B8511C" |
"B23E2DCB7ED08F55_04B605C315D8ECD2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNCCN(C)C" | 21 | "6269CE3201B8511C" |
"5BCAE3EF1A85D997_B0E779B73123FBA4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C(OCC)=O)N" | 21 | "6269CE3201B8511C" |
"9836E56FA75D7616_EB188E14F66FED97_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(Br)S2)Br" | 21 | "6269CE3201B8511C" |
"CF83FBA0D0422847_A50D50A85AC9BEB0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H](C)OCC2" | 21 | "6269CE3201B8511C" |
"39CC38BBFF5A657B_AC58CDF2830172ED_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(CC)C)C" | 21 | "6269CE3201B8511C" |
"44D1AECBF945C6B2_62926E0CC2CA16AD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCSC(C(C)C)=O" | 21 | "6269CE3201B8511C" |
"0655530A2DBF382F_F39B3EB8C680ABB0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCSCC(OC)=O" | 21 | "6269CE3201B8511C" |
"3BF8076043BEE810_AF115E2F294D9327_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2COC(CI)C2" | 21 | "6269CE3201B8511C" |
"DC0A2DF022F0B216_0DB66CB7DABB17DA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)C(C)N(C)C" | 21 | "6269CE3201B8511C" |
"F1E09B19FBBE60D6_09B2218087BCA2CF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCSCC(F)(F)F" | 21 | "6269CE3201B8511C" |
"2A21C4AEEA62AEB1_9A6DDDC7FCAEE519_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)[N]2C=CN=N2" | 21 | "6269CE3201B8511C" |
"12E70867CF604F07_20794275D68CA003_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCOC)CC2" | 21 | "6269CE3201B8511C" |
"B19B077A4A43FAAB_BD3F132EBEBA394F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C(F)(F)F" | 21 | "6269CE3201B8511C" |
"B00E4FF1866C0E57_3B8EB10B6234543A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC(C2)(F)F" | 21 | "6269CE3201B8511C" |
"D24F421BD5288A09_C4FCB60B7A9D7743_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2[C@@H]3CC[C@H](C2)N3" | 21 | "6269CE3201B8511C" |
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