product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"8C561AAF08CA82C6_42E23BA5A8BE0EA5_1031_UN" | "CCC1=CSC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "DD798E2A8B87D21E" |
"9966D291B8F5CEAD_01934576D8332BB9_6016_UN" | "NC1(CC1)C2=CC=C(C=C2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "DD974AF394C7E336" |
"05C28B51E34A2A55_C80616C0C97D6F04_6016_UN" | "COC(=O)C(N)CC1=C(C=CC=C1)C(=O)C2=CC=CC=C2" | 21 | "DDD28F7EC8597F28" |
"34FEAB284882CFED_042D7B1165412352_1031_DP" | "N2CC3(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC2CO3" | 21 | "DDE28E5CBC000C75" |
"013613193BCB240A_07C1204C08E4ABBC_1031_UN" | "CC(C)(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C(C)(F)F" | 21 | "DE0ED501D1A5849B" |
"F5172D74FBEA801A_86F36DC9DA7EAD2B_1171_UN" | "N1=C(SC=C1C2=CC=C(C=C2)Br)CCCC3=CC=CC=C3" | 21 | "DE1A9A64686706FE" |
"3B103117CEFD77ED_07EEBA813AFF5701_1031_UN" | "CC1=CC(=C(C)O1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "DE214FCCE3BE7826" |
"589380800307825C_CBECE38397ECF580_6016_UN" | "CC1=C(C=C(C=C1C(=O)C2=CC=CC=C2)[N](=O)=O)C(=O)O" | 21 | "DE387A3D96C8E5AC" |
"E68A75ED8C65157A_B942CEB3A090747F_6043_UN" | "CC1=C(C(=CC=C1)B2OC(C)(C)C(C)(C)O2)N[S](C)(=O)=O" | 21 | "DE5286060033875C" |
"1DC73AD19635A852_41FDC7ED75F16B33_1031_UN" | "CC(C)CCCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "DE66726256C8B788" |
"3B2ECEA839171E6C_935613AB5C40648E_6005_UN" | "ClC1=NC2=C(C=N1)C(=C[NH]2)C4=C(C=C3C=CC=CC3=C4)Br" | 21 | "DE994B61AE8FBF14" |
"3A6CEBA9CB31426B_414DFD8B39B66A49_1031_UN" | "[N]2(CCC1=NC=NO1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "DED648041A8FB6F2" |
"5EA7F6CC52C6D373_02EC951D97EF610A_6016_UN" | "N[C@@H]1CC2=C(CC1)N=C(S2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "DEE89A98DB1BA985" |
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"A886CFE0E7189B9C_E4403BCCA46AB12C_2218_UN" | "OC(CC1=N[NH]N=N1)(C3=NC2=C(C=CC=C2)S3)C(F)(F)F" | 21 | "DF6B91EB4B517008" |
"BE7E9EB63D80F116_CAACED3A2A2FE6A8_6016_UN" | "CC2=C(C(=C1C=C(C=CC1=N2)C(=O)C3=CC=CC=C3)Cl)C" | 21 | "DF7874842B0BF684" |
"B6DDA21BA7592910_3D0D70BF44709FB0_2238_UN" | "O=C3CCC1=C4C(=CC=C1)C2(CCCN(C)C2=O)N3CC4" | 21 | "DF83D133A06E8703" |
"CB721424FBF542B9_038F90D87D5873B9_6016_UN" | "C2(=C1N=CC=CC1=CN=C2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "DF8B9F5D31ACBB36" |
"5047D46167FD23D5_0661ED1456DB4C7F_1031_UN" | "[N]2(C1=C(C=C(C=N1)Cl)I)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "DFAE18598F9A6358" |
"5B28F2CA2384BB73_067DB9EBD5862F54_1031_UN" | "[N]2(CC1=CC=C(C=C1)F)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "DFB24CA60CC70073" |
"E5F605C3B26AB44D_404876410829E66B_1031_UN" | "CC(C)C(C)(O)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "DFD3C3CE2B103AD0" |
"53B3FE615B7A911E_4044F9F187999515_1031_UN" | "[N]2(CCC1SCCS1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "DFDF4C7EA4A049AE" |
"ECD24600A59D7126_CA0B43095BE95451_6016_UN" | "CC3=NC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)N3N" | 21 | "DFDFDAB75ACD447D" |
"12723444AB6DCF68_CA3ECCC488E80A4F_6016_UN" | "NCC1=C[N](N=C1)C2=CC=C(C=C2)C(=O)C3=CC=CC=C3" | 21 | "DFEA557A89CC1A63" |
"81FEC30039E134B9_39C2970CD6912D3A_1031_UN" | "[N]1(OCCOC(F)(F)F)C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "E00D62410FD0021D" |
"306325F37DF54BC4_39D6E854D6FAD8E6_1031_UN" | "[N]2(C[C@@H]1CC[C@H](CO)O1)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E0191D190FBBF7C1" |
"47BB9F272B47DDDF_F582CD6D9B490FB1_6016_UN" | "FC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2)C3=NN=C(Cl)S3" | 21 | "E05654D39A6D1F9D" |
"80C3812AAF1DA257_3C68CFDB2E1D1EA0_6016_UN" | "N[S](=O)(=O)C1=CC(=CN=C1)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E06CC05E62E9D62F" |
"BA29547F7BCC3F25_F55AD8CDE86A5395_6016_UN" | "OC(=O)CNC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2" | 21 | "E08E4173E94E43B9" |
"5423D1CE22BCE8F6_F54671B8D44EBDC8_6016_UN" | "C1(=CC(=CC=C1)CN2CCOCC2)C(=O)C3=CC=CC=C3" | 21 | "E092E806D56AADE4" |
"6C2EE64A4977714C_396010538556B530_1031_DP" | "N2CCOC(C)(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C2" | 21 | "E0AFE51E5C179A17" |
"8BB189BF52783292_3CBBC12641F57CFD_6016_UN" | "NC2=N[N]1C=CC(=CC1=N2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "E0BFCEA30D01B472" |
"3D8AE5842C199032_3CF8E6003D3631A5_6016_UN" | "SC4=NC1=C(C(=CC=C1)C(=O)C2=CC3=C(C=C2)OCO3)S4" | 21 | "E0FCE98571C2F92A" |
"70F3742CD6675626_3CFB4FA453892BA1_6016_UN" | "C[S](=O)(=O)C1=C(C=CC=C1)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E0FF40211F7DE32E" |
"B83ADAD6A1F81C23_7E9BD7242E959789_1031_UN" | "[N]2(C1=NC(=CC=C1)Br)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E10062AB0DAC4B32" |
"6A41A63FBF10AE19_B4E6F98BDF216FEE_2238_UN" | "N3C4CCC1=C(C(=NC(=N1)C2=CC=CC=C2)C3C(O)=O)C4" | 21 | "E1437FA45541491A" |
"B404ED028B187DE0_7ED5AC5FBC3FD3EE_1031_UN" | "CNC(=O)CCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "E14E19D09F060F55" |
"2418632FF30A6B5F_7E18466A271234B8_1031_UN" | "C[N]1C(=C(C=N1)Br)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E183F3E5042BE803" |
"88BF039FE6D3D905_386C6B53A3B6E336_1031_UN" | "[N]2(C1=C(C=C(C=N1)Br)Br)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E1A39E1E7AF7CC11" |
"E4341AF3D2C88FD3_7E5967B328AC7216_1031_DP" | "N[C@H]3C[C@@H](CC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3" | 21 | "E1C2D23C0B95AEAD" |
"D2BCB3AE9AAF14FA_381A87A60F4053DE_1031_UN" | "CC2(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CCCOC2" | 21 | "E1D572EBD6017CF9" |
"44DFDC8C6530337E_3BCF36249CBE369A_1031_UN" | "[N]3(CC1C2CCOCC12)C(=C(C(=C3C)C(OCC)=O)C)C" | 21 | "E200C36945FF19BD" |
"17D16B318864176A_3BCE70EC783AD90C_1031_DP" | "N1CCSCC1CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E20185A1A17BF62B" |
"7113AEF7A79F7D0F_3E2BB7F6D7201F0F_6016_UN" | "NC2=N[N]1C=C(C=CC1=N2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "E22FB8739BD4D780" |
"B88E271979C87F0D_3B877C671992C14A_1031_UN" | "[N]2(C1=C(C=CC=N1)CBr)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E248892AC0D3EE6D" |
"C190A54CCD7FCB8E_3B9C35DBB78663D5_1031_UN" | "C[N]1N=C(C(=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)Br" | 21 | "E253C0966EC74CF2" |
"E08699A016FACBC9_3B9600D0DE9A9A69_1031_UN" | "CCCC2=CN=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)S2" | 21 | "E259F59D07DBB54E" |
"F16CEEEA577E64C4_7DEAD5117936E5E1_1031_DP" | "NCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)COC3" | 21 | "E271609E5A0F395A" |
"3C33FDFE07733FBC_F75D3B46C60DDC63_6016_UN" | "COC(=O)CC(N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2" | 21 | "E289A2F8C729CC4F" |
"4E8100C867012076_F75D66DF943115D2_6016_UN" | "NC1=N[NH]C(=C1)C2=CC(=CC(=C2)F)C(=O)C3=CC=CC=C3" | 21 | "E289FF61951505FE" |
"74FAE4877A4B6FEF_7D00A0D0DFEBF3FB_1031_UN" | "CC1=N[NH]C(=C1Br)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E29B155FFCD22F40" |
"D1CCCD5D9CB9D0B8_7D35F7AAC5E3D5C8_1031_UN" | "COC1=NSC(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E2AE4225E6DA0973" |
"0477217CC5F9102C_3EB6F6454A1887B3_6016_UN" | "OC(=O)C1=C(C=CC=C1F)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E2B2F9C006EC4F3C" |
"CAA28F6B137067B8_AA6D0D7A176454B0_6014_UN" | "CC(=O)C#CC1=CCCN(C1)C(=O)OCC2=CC=CC=C2" | 21 | "E2CAA0A39544B972" |
"254902371751C20C_7D4A6B8E1BA2CB1D_1031_UN" | "[N]2(C1=C(C=CC=N1)Cl)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E2D1DE01389B17A6" |
"24AFB35F9DE25CCD_7D7DF320B3E31B35_1031_UN" | "[N]2(CCC1SCCC1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E2E646AF90DAC78E" |
"158DB1236E663449_7D7084F92A52FA51_1031_UN" | "[N]2(CCC1=C[NH]C=N1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E2EB3176096B26EA" |
"0BA285B62E911EC1_3EFADD9058AEA33B_6016_UN" | "CN[S](=O)(=O)C1=CC=C(S1)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E2FED215145A6BB4" |
"AD002C45B473DA7D_3F0130850B0D81ED_6016_UN" | "NCCC1=C(C=C(C=C1)Cl)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E3053F0047F94962" |
"28452E89B81F2ACF_3AD035F228DC5814_1031_DP" | "N1CC(F)(F)CC1C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E31FC0BFF19D7733" |
"3CEE8D6F44266CC7_3AE13238B70E826A_1031_UN" | "[N]2(CCC1C[S](C1)(=O)=O)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E32EC7756E4FAD4D" |
"0D22C6F270DDAFE5_3F39A31DC528FADE_6016_UN" | "O=[N](=O)C1=C(C(=CN=C1)C(=O)C2=CC3=C(C=C2)OCO3)Cl" | 21 | "E33DAC9889DC3251" |
"2EEE3CD59E52ED3D_7CD2AC1EFB429468_1031_UN" | "[N]2(CCC1=CC=NO1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E3491991D87B48D3" |
"E9FD3438B15A4F06_3A869C14AF000FD4_1031_UN" | "CCOC(=O)CCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "E3496959764120F3" |
"71E389923800EB16_7CD702ACFC8AEAD7_1031_DP" | "NC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3CCC3" | 21 | "E34CB723DFB3366C" |
"16587F6A5D495542_3A951FD1939239C6_1031_UN" | "CC1=C(C(=NC=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C" | 21 | "E35AEA9C4AD316E1" |
"646D868449DFB336_F6B7191157D6C6FF_6016_UN" | "CC(N)(C(=O)O)C1=C(C=C(C=C1)F)C(=O)C2=CC=CC=C2" | 21 | "E36380AF56F2D6D3" |
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"817F3B26F5667C82_F676946EA1A26D12_6016_UN" | "FC(F)(F)C2=C([N]1C=CC=NC1=N2)C(=O)C3=CC=CC=C3" | 21 | "E3A20DD0A0867D3E" |
"AF48B9FF5CE6B892_3FAEA04C9D09B159_6016_UN" | "CC[N]1C=C(C(=N1)CC#N)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E3AAAFC9D1FD79D6" |
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"FDA347A09F81F7D6_7C508E545DFF230D_1031_UN" | "[N]2(CCC1=NOC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E3CB3BDB7EC6FFB6" |
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"7E2F4C38FB24B9FA_3FF40678A4D91EB7_6016_UN" | "O=[N](=O)C1=C(C=C(N=C1)Cl)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "E3F009FDE82DD638" |
"0DCDEDF8E306DA7E_E4FF65AC6FBD629E_1171_UN" | "N1=C(SC(=C1)CBr)C2CCCN(C2)C(=O)C3=CC=CC=C3" | 21 | "E3FF41DBED7ED15B" |
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"0C1A22F2015C098A_A9FAB9F8BE45BEEE_6005_UN" | "C1(=CSC(=C1)C2OCCO2)C4=C(C=C3C=CC=CC3=C4)Br" | 21 | "E435E1324C8A6574" |
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"E743D92038E96A58_F10A4E3B08966CBD_6016_UN" | "CC1=C(C2=C([NH]1)C=CC(=C2)C(=O)C3=CC=CC=C3)CCN" | 21 | "E4DED78509B27C91" |
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"AE76DF65D407B375_DE368594B6E80832_2218_UN" | "CC1(C)OB(OC1(C)C)C2=C(C=NC(=C2)C3=N[NH]N=N3)F" | 21 | "E51D2FB359D3C916" |
"C3F9D4362FB6C7F7_3CD14A2780FA5BE8_1031_UN" | "CC1=C(C=CC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)Br" | 21 | "E51EBF6A59BB74CF" |
"F7F347B4BDEC56C5_7ADE2C0832742B59_1031_DP" | "NC1CCCC1C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E5459987114DF7E2" |
"6DC23394BA78EED6_7AEE5D967A6B538A_1031_UN" | "CC1=NOC(=C1C)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E575E81959528F31" |
"A677E2BCE8A1882D_3C4701FADC6B6606_1031_UN" | "CC1=N[N](N=N1)CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E588F4B7052A4921" |
"8269549B520133E6_3C46BA1EBB44A352_1031_UN" | "CC(C)CC1(CC1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E5894F5362058C75" |
"5AB1632259893D49_7A14D7BC77A76D6B_1031_DP" | "N3CC(=C(F)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3" | 21 | "E58F6233549EB1D0" |
"D5CC562868E766DC_F0772FB05BA98C28_6016_UN" | "OC(=O)C1=CC2=C(N=C1)N=CC(=C2)C(=O)C3=CC=CC=C3" | 21 | "E5A3B60E5A8D9C04" |
"4236C3BA256539BB_7A2541071A5898E2_1031_UN" | "C[N+]1=C(C=CC=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E5BEF48839614459" |
"34998CA8044BFED4_7A4DC3E13E9E0FA0_1031_UN" | "CC1=N[NH]C(=C1Cl)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "E5D6766E1DA7D31B" |
"24F81A422E3AD6DC_3C130AAA658877DE_1031_UN" | "[N]3(C2=NC1=C(CCC1)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | 21 | "E5DCFFE7BCC958F9" |
"2923C7442681CF4A_3C2E2B35B3B1101C_1031_DP" | "N2CCC(F)(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC2" | 21 | "E5E1DE786AF03F3B" |
"C43C78BE9BCA0CF1_3C3D4DBCF3024F96_1031_UN" | "[N]2(C1=CSC(=N1)C(=O)O)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E5F2B8F12A4360B1" |
"BA9016300491AB18_3FC72BB3D83B893B_1031_UN" | "C[N]1C=CC=C1CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "E608DEFE017AA61C" |
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