product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"FBEAF2F3A823741F_172348B6FBF2AF54_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)C1=N[NH]C=C1" | 21 | "B25AAEEBC18AA91F" |
"1166ECBAFC93BC08_5A266F0D9C552CD3_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2C1=C[NH]N=C1CN2" | 21 | "B25AAEEBC18AA91F" |
"8CE1AA6369430925_BE9ED2B69DD0EC38_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1(CCC1)C#N" | 21 | "B25AAEEBC18AA91F" |
"4DFAC069C2035D8E_224FF6A69C55DD79_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)C1CCCO1" | 21 | "B25AAEEBC18AA91F" |
"F5F629D8D4665ED3_169863ED09D02C8E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCCC1(C)C)N" | 21 | "B25AAEEBC18AA91F" |
"DF8E80D226E2F153_BB257EA6E98920BD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(ON=C1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"F89CBC041A0DDCAB_4123732BFCB4E417_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(OC)N=CC=N1" | 21 | "B25AAEEBC18AA91F" |
"C5A6CE9967D9EB68_C6FC19FDDACBEE10_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(CN)(C1)OC2" | 21 | "B25AAEEBC18AA91F" |
"DFC35B57C8DF5ED9_0B8FCBD5046C7B3F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC=C1Br)Br" | 21 | "B25AAEEBC18AA91F" |
"7202F490B12FEF1F_E91A5948B245BD85_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(CCNC1)(C)C" | 21 | "B25AAEEBC18AA91F" |
"6CAB18FA3640B6C0_A7C8898819491ECB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1C=C(CN)C=N1" | 21 | "B25AAEEBC18AA91F" |
"017C319F8C4CC8F9_5FA39A8E8073455B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(CN)C=C1" | 21 | "B25AAEEBC18AA91F" |
"B730A384ABE010A0_602A589142F13BEF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCCCN=[N]#N" | 21 | "B25AAEEBC18AA91F" |
"2C74FB8F440D93CF_04A4EFDB22652F86_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=NC(=NO1)C)N" | 21 | "B25AAEEBC18AA91F" |
"733B0A262CCF087B_9DF42DAD8F55B810_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(F)(F)CO1" | 21 | "B25AAEEBC18AA91F" |
"40022453ED6CC11C_F633096D3B6349CC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1CCCCO1" | 21 | "B25AAEEBC18AA91F" |
"EE8FB21763AFFD6A_6E19B705F80BBE9D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(OC=N1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"FC3E4538F8E8D7BC_C169FE7D8E276BD9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)C)F" | 21 | "B25AAEEBC18AA91F" |
"3FFC29C878AC14C9_12F1456C5A74AC1F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(OC)CNCCC1" | 21 | "B25AAEEBC18AA91F" |
"37A4EF003AC01689_122887E844B39FF9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCCN(C)C1" | 21 | "B25AAEEBC18AA91F" |
"5EEC91D4FDBDA29B_86C3EAD443D4D0CB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1NCC2(C1)CCC2" | 21 | "B25AAEEBC18AA91F" |
"ACCE7DE7C255B560_A5C3A61B0E21833A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC=CCCCCCC" | 21 | "B25AAEEBC18AA91F" |
"2D492C420E0D5FC4_A904980F96F41353_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCSC1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"369BE9B7B13797AB_EE6F76007A768C34_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H](C1=N[NH]C(=N1)C)N" | 21 | "B25AAEEBC18AA91F" |
"37389868101BEEF8_A0891474F0D1D1FA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CN=C2CCC[N]12" | 21 | "B25AAEEBC18AA91F" |
"63AE60DB84446047_FCD7F464103B51D0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(CN1)CCC2" | 21 | "B25AAEEBC18AA91F" |
"1B997E70AF51A843_D6619141C78A5A0D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCC2CC12" | 21 | "B25AAEEBC18AA91F" |
"533BCE0F3B7ECC4A_E45A60D0899BD059_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC(C)(CC1)C)N" | 21 | "B25AAEEBC18AA91F" |
"88A27E58BFCCD603_91A26E79E9CC841E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(C)(C)C(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"4012F296559DEC31_2D98387495D3380A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=C(C)N=CS1" | 21 | "B25AAEEBC18AA91F" |
"9763A98CEA8FC8D3_B10103EB40B009AF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN)C2(C1)CCC2" | 21 | "B25AAEEBC18AA91F" |
"3C5CD56EE83B2321_B558CCD2D48A123F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CN=C(C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"4A0497792A6E9E28_181B4F435E969336_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)N=C(C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"9FA5CACC13069B85_0A11A1BD42A0DECB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1CCOC1" | 21 | "B25AAEEBC18AA91F" |
"C5DB1CA329082CE2_1D4C37B809539DB6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]2N[C@H]1CCC[C@H]1C2" | 21 | "B25AAEEBC18AA91F" |
"9E8121264C87B3AC_DCA8552A4843A147_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC=C)CC=CC1" | 21 | "B25AAEEBC18AA91F" |
"0529F73A2D083052_DFE1F6807842FF8E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC2(CCN1)CC2" | 21 | "B25AAEEBC18AA91F" |
"B3739C0838FEB77A_453051ED386D97F4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1N=CC(=C1N)Br" | 21 | "B25AAEEBC18AA91F" |
"BD043CEEAFB39753_5D5D095A2CA2E188_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1C=C(C#N)C=N1" | 21 | "B25AAEEBC18AA91F" |
"D178FDBBE62A61A7_EA0BA239025E933E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCC12COC2" | 21 | "B25AAEEBC18AA91F" |
"FF7AD76F26DF2901_50A0AFAB45BEC805_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COC)CC=CC1" | 21 | "B25AAEEBC18AA91F" |
"A939D7453020FAFA_D28F1A6D61F7DE54_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CCC(CC1)CN2" | 21 | "B25AAEEBC18AA91F" |
"5783894228738089_99A446285FB95B9E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1[C@@H](CNC1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"6097BD2C7DB93501_6CC31474DEC61559_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C[N](C(C)C)N=C1" | 21 | "B25AAEEBC18AA91F" |
"4A17ED74D99BD02F_55E62D4F2219BF6E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCCN1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"B91C8C714C948128_B17E6DE4C00E3E51_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC1=C(C)N(C=CC1=O)C" | 21 | "B25AAEEBC18AA91F" |
"5881D90C8A7ED491_1254CA374EEC7455_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1CCC=CC1" | 21 | "B25AAEEBC18AA91F" |
"AE3337FA57163B44_F01D1CADAF713FB5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC(F)F)CCC1" | 21 | "B25AAEEBC18AA91F" |
"DA0062FCBF31C9C6_7CBE9E4265BF96E9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1=CC=CS1" | 21 | "B25AAEEBC18AA91F" |
"145B0CA1981A240F_221A77AA02551DA7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CN=C2SC=C[N]12" | 21 | "B25AAEEBC18AA91F" |
"40D3ED36E34E9E56_97EB92718352EA23_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=C(C=C1)F" | 21 | "B25AAEEBC18AA91F" |
"14F2E94817748FC0_057A667C06E370C8_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(CCNCC1)N" | 21 | "B25AAEEBC18AA91F" |
"8A22E7EF652F990A_7EDE0F21AB314E56_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[C@H]1CCCC[C@H]1N" | 21 | "B25AAEEBC18AA91F" |
"0DFD7E8B46C2D358_C95BF0A135FF7F10_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)C1CCCCO1" | 21 | "B25AAEEBC18AA91F" |
"A47FDA969D83D806_78F9834C1CEE17AD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1CCC2=NC=N[N]12" | 21 | "B25AAEEBC18AA91F" |
"3C68A4A7F4221A71_21328F8F21ADFFBF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN)COCCN1" | 21 | "B25AAEEBC18AA91F" |
"D718C21F9016751F_F6570CBE1EAECEBF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(NC)CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"D140A664335777C2_9C7AB324F59E88AE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC=C1F)Cl" | 21 | "B25AAEEBC18AA91F" |
"5530DA101CE364F1_96EFC8DF56FB5710_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(CCNC1)(F)F" | 21 | "B25AAEEBC18AA91F" |
"4B0BBD0E6D65131E_C192A23C153E67BD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)N=CC(=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"233A6E2E5F4A95B1_63377E48C79DD6FD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCCC1C" | 21 | "B25AAEEBC18AA91F" |
"1790B55F3E3A7563_31DABED5A362EBA9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=COC(=N1)OCC" | 21 | "B25AAEEBC18AA91F" |
"7B5D512E00C68BE1_1D4424CA818223FB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1=COC=C1" | 21 | "B25AAEEBC18AA91F" |
"3EF21E4E3F1CD058_8016FEB161ADB8BD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(N=CC=C1)F" | 21 | "B25AAEEBC18AA91F" |
"8DA7CEB318BDB744_B5F6D25E04B67F1E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)C1CCCN1" | 21 | "B25AAEEBC18AA91F" |
"503AF1F1EA22853B_E12A6B570690B340_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=CC=C1)Br)F" | 21 | "B25AAEEBC18AA91F" |
"E35D96291E74B0CB_545421C59E5267D7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1C[C@@]1(C(OC)=O)Cl" | 21 | "B25AAEEBC18AA91F" |
"37E7E95D3244BAB3_53893C69FD116DAD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12OC(C)(C)C(C1)C2" | 21 | "B25AAEEBC18AA91F" |
"91AE46A16154D804_C5D5742E66309E3B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1NCC[C@@H](CC)C1" | 21 | "B25AAEEBC18AA91F" |
"2369D51FFA8D6795_3F2313FACB48E5AC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CN=C(C=C1)F" | 21 | "B25AAEEBC18AA91F" |
"B4F986B16DF981DC_67B338463538222F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=CN=C1Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"BB32EFAF20C47507_786608587E626AD9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C2(CNC1)CCC2" | 21 | "B25AAEEBC18AA91F" |
"A9FD3504B0B674D2_1D43463768175B92_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=CC(=C1)Br)F" | 21 | "B25AAEEBC18AA91F" |
"E5E0F81B3E46AE8A_FF4A1709EFE2A480_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC(C(C)(C)C)C1" | 21 | "B25AAEEBC18AA91F" |
"C5CF7030C624F51D_EE6C100A0457BF5D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(N(C)CCN1)=O" | 21 | "B25AAEEBC18AA91F" |
"AEC7013E6483673E_752A6CFF5A75310D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C=NC=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"C612254FB3ED46C4_9CC8E8966A0C8280_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@]12[C@@H](CNC1)CCO2" | 21 | "B25AAEEBC18AA91F" |
"D818DCE1694310AB_F1730ABEB9741F90_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(CC)C=C1" | 21 | "B25AAEEBC18AA91F" |
"3472E93728197E43_93FF97BB4DADE196_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C(=NC=C1)F)F" | 21 | "B25AAEEBC18AA91F" |
"C74BBA832FA8B291_B1482CA3BD0BCC25_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC(=N1)Cl)C" | 21 | "B25AAEEBC18AA91F" |
"6C0C088F2A062447_CD884FCF00D337C8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C=CC=N1)Br" | 21 | "B25AAEEBC18AA91F" |
"CF2DA0E4660E60BC_DAA12354E4D22066_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CC=C1)C#C" | 21 | "B25AAEEBC18AA91F" |
"DBB1116E6CB2741B_44EE89D44568F80A_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=CC(=C1)F" | 21 | "B25AAEEBC18AA91F" |
"D75F6295C794C54E_0C24F72FF687D808_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(N)CC(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"45308E69FA58B185_313D8DCB56ABD692_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=N1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"18785532E8A21B67_02FF65C7FC7F67AB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CC[C@@H](CC1)C#C" | 21 | "B25AAEEBC18AA91F" |
"C82E11453CCFB481_2D756B4EE3279FF7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCCO1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"F34E02786887D877_32AB197E342F507D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COC)CCC=C1" | 21 | "B25AAEEBC18AA91F" |
"81746AC2C68A0BF9_3E693A28D987967B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CC(C(C)C)C1" | 21 | "B25AAEEBC18AA91F" |
"A7CE11A6377F6B73_31272DFD4B5FFFDA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN(C)C)COC1" | 21 | "B25AAEEBC18AA91F" |
"8F1E101343C47FF5_1BF2B46FBB4929AE_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"42B97371FE6BD18C_108BE4205AC00F5D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CN(C)C)CCC1" | 21 | "B25AAEEBC18AA91F" |
"562CE90217624BA8_01AED9A8AD62CCA4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CC(CC)(C1)CO2" | 21 | "B25AAEEBC18AA91F" |
"B0A9AC8B001591FB_042275B617AE9B4B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(N)CCCCCC1" | 21 | "B25AAEEBC18AA91F" |
"9AB25F5ABA82BE7E_4A6FC7C5B507A1A7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCCOCC1" | 21 | "B25AAEEBC18AA91F" |
"B21EFB175413AB55_1C0CBF7E9D5C02B7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCSCC1" | 21 | "B25AAEEBC18AA91F" |
"4701E921D790229D_DD3323E54E2BB557_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H]1CC[C@@H](CN)CC1" | 21 | "B25AAEEBC18AA91F" |
"55A97AB2CEC4F382_1A3E4D0F204B081F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=C(N=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"280E1A819AE3BBFC_B2503B661D401C39_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)N1CCNC1=O" | 21 | "B25AAEEBC18AA91F" |
"9DABC3AE3A45B008_DD6C6FE8D5111CFD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC#CC1=NC=CN=C1" | 21 | "B25AAEEBC18AA91F" |
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