product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"7159722543D78074_C9E9B6E7A2753263_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCOCC1=O" | 21 | "B25AAEEBC18AA91F" |
"9B77C4114548EBE3_215F83B41C62B667_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C=C(C=C1)F" | 21 | "B25AAEEBC18AA91F" |
"3CD61A070C0B97FB_87FC77C915FC9054_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"37D8C04DBA93FBCF_291032286FE0BBE8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC=C1F)F" | 21 | "B25AAEEBC18AA91F" |
"2083769D2C0C4480_7C8D5A5A1A3F5E79_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=N1)F)Br" | 21 | "B25AAEEBC18AA91F" |
"936B1F4C7B9B88F5_C7D72C845C58E448_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C)C=C1)F" | 21 | "B25AAEEBC18AA91F" |
"3C9E27117683121C_D06002E1502DDCEF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCC(CN)N1" | 21 | "B25AAEEBC18AA91F" |
"EB8FE5746157043D_0D8376949AE3800A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CC(=C1)C)Cl" | 21 | "B25AAEEBC18AA91F" |
"5FEA90D077BE26BB_5645CA0F8832F9F1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CN=C(C)C=N1" | 21 | "B25AAEEBC18AA91F" |
"98EB63004FAAECB7_9CD3DBDFF07F0803_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1CCNCC1" | 21 | "B25AAEEBC18AA91F" |
"67F88828F11846AA_EEF948B2A1FF7A81_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN(C)CC=C(C)C" | 21 | "B25AAEEBC18AA91F" |
"8A8706139EE067D9_AC4BDF265CB4CFCE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=CC(=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"A8FC9E24B1AF9A26_9E23B07FFFB449F5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(C(C)C)S1" | 21 | "B25AAEEBC18AA91F" |
"D986B8DC878D2F6C_BA826F473AC10F00_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=NO1)N(C)C" | 21 | "B25AAEEBC18AA91F" |
"CF6518C87EC7EB37_C8D4E8F0795C1357_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(N)C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"EDE5B7229FCC6B76_B7CFE8078D064971_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=NN=C([N]1C)S" | 21 | "B25AAEEBC18AA91F" |
"ADB886320F158C92_92FE43CC68505420_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)Cl)Br" | 21 | "B25AAEEBC18AA91F" |
"CAF189EF95DB2FED_2E08351BADE0EDEF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCNCC1C" | 21 | "B25AAEEBC18AA91F" |
"4073AB050C2B0B8F_C0FC4538BCDCCF0B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C)C=C1)C" | 21 | "B25AAEEBC18AA91F" |
"4DBBC989DE5F82B2_81E0CFBBA44E34AC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCCN(C)C1)C" | 21 | "B25AAEEBC18AA91F" |
"CCD3E77E608FBCCE_C7C5D35F954A217F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CC=C1)C#C" | 21 | "B25AAEEBC18AA91F" |
"78DE2FA8065A5D6A_4EA77A5B5963F104_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC)CNCCC1" | 21 | "B25AAEEBC18AA91F" |
"393B1DBDA560058A_5996FFA4CD8618EB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"808451966E3CF3A8_81CDDDD0CAF2F3C1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C)C=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"B032E1663E06569A_FA86CB0404D56E77_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=NC=C[N]1C" | 21 | "B25AAEEBC18AA91F" |
"B3B16BAB5818743E_C6F09099DAA32441_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=C1)NC" | 21 | "B25AAEEBC18AA91F" |
"242D8B54F50EE3F4_A00F2AF078D744ED_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)NCC1CCC1" | 21 | "B25AAEEBC18AA91F" |
"EAC8A4D3A07C5FD9_74E4D0F4DBD6DB8D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CCOC)(C)C=C" | 21 | "B25AAEEBC18AA91F" |
"A2C81F5EB32329DD_E8B746C00DE3E2DC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C[N](CC)N=C1" | 21 | "B25AAEEBC18AA91F" |
"7368F82668EF914A_FFF0EEA20174C797_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"15975B04B6D52764_81C74183C9F7FA55_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1NCC[S](C1)(=O)=O" | 21 | "B25AAEEBC18AA91F" |
"B08D2079DCBD8926_35BCF6F7AEF735F4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC=C1)NC" | 21 | "B25AAEEBC18AA91F" |
"EC80B357D02D7E64_D1A5A7A1E7E08909_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)I)Cl" | 21 | "B25AAEEBC18AA91F" |
"0524F65B47C60792_67EB9DEF3C40936E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C[N](C)C(=C1)C#N" | 21 | "B25AAEEBC18AA91F" |
"96B98BC19DAFE1B8_B7468BF299CFFE39_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C(C1)C2=C[NH]C=N2" | 21 | "B25AAEEBC18AA91F" |
"0B63A1AFD30854AA_A40BAB20459D5A3B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2=CC1=C(C=CS1)[NH]2" | 21 | "B25AAEEBC18AA91F" |
"0425B1B1BE3B918E_9437AC211F45C947_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(CC1)C#C" | 21 | "B25AAEEBC18AA91F" |
"1CA20BA9D5E47D40_CEF68A916FEEA554_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(OC)CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"509DEEA3E75BCD27_C99A08E2DDE2073D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCC)CCCN1" | 21 | "B25AAEEBC18AA91F" |
"7B3B3B919A39AE60_BEA3D7CBF3D7B4C9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOC1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"5E631487B7448080_2373D4D4F3DA7B2A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1C2(C1)CCNCC2" | 21 | "B25AAEEBC18AA91F" |
"59B1ED4C766A2F32_90A107C6F7BCD560_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC(C)C(C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"F408280D2BC84FF2_72B7EC1BA051D1A7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(C=C1)C#N" | 21 | "B25AAEEBC18AA91F" |
"4DF813F47B818D9B_4227C4505AA752BD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H](C)N1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"587EF00FA1933B9A_1D037A7B85D233A6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(C=C1)C#C" | 21 | "B25AAEEBC18AA91F" |
"B857C4115E76BE09_6F2E99D8FDA85A02_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(F)(F)C1=NC=CS1" | 21 | "B25AAEEBC18AA91F" |
"04EC27C2019AFDD5_93FA78DD32290F0F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(OC)CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"C85C9ACB9CDABAFD_C981BC4D6191AFB9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CN=C(N)C=C1" | 21 | "B25AAEEBC18AA91F" |
"E30B9512E4F56C6A_851BBA1A1819CEE6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(CC1)C#N" | 21 | "B25AAEEBC18AA91F" |
"71BDB6934A608B83_E74A3C7E7E15EF29_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C)C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"CC27FB3BD9309736_E5E514D4BBAAFD8E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"E352CB37911749F6_713AFCCFA7FB5F83_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC12CCCN1CCC2" | 21 | "B25AAEEBC18AA91F" |
"55DAA9225CE343EE_B7F4FD8576102F7A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)Cl)I" | 21 | "B25AAEEBC18AA91F" |
"7B645950A4D42B5F_A4889F6C77D7106A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCCCCC1" | 21 | "B25AAEEBC18AA91F" |
"A517F001EBFA83BB_0F96DDE03F05976D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CSCCC1" | 21 | "B25AAEEBC18AA91F" |
"99A4CB68FAA10063_532D58FF242B378C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CC(=N1)C)Cl" | 21 | "B25AAEEBC18AA91F" |
"AF6A3D5C455201A4_C498C68F4010620D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(C=C1)C#C" | 21 | "B25AAEEBC18AA91F" |
"7CAB5845780A3C19_3BA3243786778EE3_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=C(C=C1)Cl)Cl" | 21 | "B25AAEEBC18AA91F" |
"3D4D9DA6F26F1968_1677432ECA22F1DE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=N[N]1C(C)C" | 21 | "B25AAEEBC18AA91F" |
"7A7C2CB052D51011_8EB8FC2A5AE3969E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=N[N]1CCC" | 21 | "B25AAEEBC18AA91F" |
"82E16365100250AD_6E853221BBD55E5F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN(CC)CCN" | 21 | "B25AAEEBC18AA91F" |
"9E45552C9CA6F446_F90B10274B9C7661_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CN)C1CCOC1" | 21 | "B25AAEEBC18AA91F" |
"F7A993C441DD3C3A_6F614BD3B57348FA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CCC(C)(C)C)N" | 21 | "B25AAEEBC18AA91F" |
"B2F3B239F8E30FA8_175EBAB136F3BC34_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CN)CC1CCC1" | 21 | "B25AAEEBC18AA91F" |
"F5F86E27E8C26A8B_90889E3224A514AE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCOC1C" | 21 | "B25AAEEBC18AA91F" |
"C04531307FC9A52A_6570BDBA698DA8DC_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCCCC1" | 21 | "B25AAEEBC18AA91F" |
"2245B503F1E242A3_4FF5985E81D7C1D2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N)C=C(C=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"452AA3BB9AA7B32B_46781AC62133244E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)I)Cl" | 21 | "B25AAEEBC18AA91F" |
"3BAC7F0E71EEE337_2F9EF414A26569B5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=C1)SC" | 21 | "B25AAEEBC18AA91F" |
"09E57211072AAE51_2786A848646A2B8F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCNC(C)C" | 21 | "B25AAEEBC18AA91F" |
"91CBAF2F952AC392_D4DFE74CD45577A7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCC1=NC=CS1" | 21 | "B25AAEEBC18AA91F" |
"CC27FB3BD9309736_84107EFFE228DC06_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CC1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"4E260506EE789129_6326800406E71954_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C(OCC)=O)(F)F" | 21 | "B25AAEEBC18AA91F" |
"4D3CE0C0DC5EAF81_C2BFFE7E9EB97AD5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=CC(=C1)C)Cl" | 21 | "B25AAEEBC18AA91F" |
"6C5CF2A466D7631D_C6A353BB13715869_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1([S](C)(=O)=O)CCC1" | 21 | "B25AAEEBC18AA91F" |
"DA08A0FF803B0B2B_4B1F6ABEC17D6E82_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCC(F)(F)C1" | 21 | "B25AAEEBC18AA91F" |
"117C0BBF69CF3593_708AE707ADEF07EE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCCC(OC)=O" | 21 | "B25AAEEBC18AA91F" |
"93979B227FBFB8E7_CAFFDD871BCE6B40_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@@H](N)C1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"AA39540F9A8D85BA_24DD15A74FC83A2B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCC1)C(F)(F)F" | 21 | "B25AAEEBC18AA91F" |
"1B75B855F7443313_34F35B2196F5E104_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC[S](=O)(=O)C1" | 21 | "B25AAEEBC18AA91F" |
"DA6571EFCB79FAA3_7857B73B49C1642A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1NCCCCC1" | 21 | "B25AAEEBC18AA91F" |
"D7CF62CEACF64399_026DB60C33D3F3B2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC1(OC)OC" | 21 | "B25AAEEBC18AA91F" |
"F4E6F796DF2E75E6_F56B36CDA17F70B2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C(C)C)CCNC1" | 21 | "B25AAEEBC18AA91F" |
"C728F26F9C8F18AE_5522957B33EC21C9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCC)CNCC1" | 21 | "B25AAEEBC18AA91F" |
"2E47711DD8BCD674_E264B74E03ABB8BA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCCCCCC=C" | 21 | "B25AAEEBC18AA91F" |
"D7A3CCF221349B31_E90DFA312B33625D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC[N]1C(=C(N)C=N1)N" | 21 | "B25AAEEBC18AA91F" |
"167BE3AA052AA702_553820F38AA089B8_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=COC=C1C" | 21 | "B25AAEEBC18AA91F" |
"24AD1F86E75ED4AC_853E62E0C78B916B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(OC)C=CN=C1" | 21 | "B25AAEEBC18AA91F" |
"6CCBD1AE58FEF618_241DFE7040D72E39_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H]1CC[C@H](CC1)C#N" | 21 | "B25AAEEBC18AA91F" |
"E2B95C42CF3FE4F0_4EE08F620C5CFF24_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)CN1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"2B23075117E8792D_A4D41CD8F5118A8E_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCOCCN" | 21 | "B25AAEEBC18AA91F" |
"9E28500978CAB2B5_7593200F74965A76_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(C(=C1)Cl)Br" | 21 | "B25AAEEBC18AA91F" |
"AF4F4BF123F26CED_89006F5C24AEFDAA_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCCCCCCCN" | 21 | "B25AAEEBC18AA91F" |
"FB0441C55568E587_DC3BF9C9311FD139_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=NC=C(N)C=C1" | 21 | "B25AAEEBC18AA91F" |
"D6B925F7A98F7221_F19D372D828BAEF7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)C(N)C1CC1" | 21 | "B25AAEEBC18AA91F" |
"A58EFF3E1FF49B1E_CB07D373523B2D84_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CNC(N=C1)=O" | 21 | "B25AAEEBC18AA91F" |
"5F2D97D99636481D_9C0204462D7C821B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=CC(=CS1)Br" | 21 | "B25AAEEBC18AA91F" |
"A6FC20FA80C7A9F7_A67BE72E9C31BE03_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Br)C" | 21 | "B25AAEEBC18AA91F" |
"23B71E0E31A5F332_2F5B33CF47D0C790_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(CC(OCC)=O)N" | 21 | "B25AAEEBC18AA91F" |
"5E00E8FAF114FD78_1E78CC108753D5DE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)N=CC=N1" | 21 | "B25AAEEBC18AA91F" |
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