product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"70CACE5A365D7224_904C38FD8618AF58_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC(=N[N]2C)C)C" | 21 | "82BCC4E1E17351EF" |
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"46C2FD118EF6D3B4_204A0578ECC06A02_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC(N(C)C)=O)C" | 21 | "82BCC4E1E17351EF" |
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"6C1A860B8DAC1C21_57F59D74DDB93F88_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOC2CCCC2)C" | 21 | "82BCC4E1E17351EF" |
"E934BDD8E2C20A6C_59EBE76188D08D65_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NN=C(C)[N]2C)C" | 21 | "82BCC4E1E17351EF" |
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"995A9766C1BBDB37_08A156C2B19FEB49_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=CC(=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"F86A00ED1236D6D5_5DD2ECCC03E91651_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=NC=CC=C2)C" | 21 | "82BCC4E1E17351EF" |
"2FF8D81B967B5FD4_B0D3C3FB7948325C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(NC)C(C)(C)C)C" | 21 | "82BCC4E1E17351EF" |
"A3A70E1978773347_0A8B394EEAD3C76E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCNC(OCC)=O)C" | 21 | "82BCC4E1E17351EF" |
"0CE44684831FA41D_76CE668C2A2E60E8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(C)CCCNC2)C" | 21 | "82BCC4E1E17351EF" |
"2A5FE73698D75B8C_BE4D507BD5EE1BD4_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(COC)(C)N)C" | 21 | "82BCC4E1E17351EF" |
"5DB1046298CF6D27_BFDC1B72E4780FAE_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2N[C@@H]3CC[C@H]2C3)C" | 21 | "82BCC4E1E17351EF" |
"4BEEE43207FA8B80_DE49D44ACADF6DED_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC(=C(S2)C)C)C" | 21 | "82BCC4E1E17351EF" |
"EC0E22555D296C81_81636C1A5A671247_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)SC(=N2)C)C" | 21 | "82BCC4E1E17351EF" |
"8A5387325036DD9D_2AF6EEB6A5465316_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C)(C)[S](=O)(=O)C)C" | 21 | "82BCC4E1E17351EF" |
"D392A01B572F3BA6_24A156D69D9D26C5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCC(C)C2)C" | 21 | "82BCC4E1E17351EF" |
"1526DE5ABAF26179_D2E62AD6D645F78D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCNCCCC)C" | 21 | "82BCC4E1E17351EF" |
"EDF007EA4E0C56B3_2F818FF847650BB8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CC#C)CCC2)C" | 21 | "82BCC4E1E17351EF" |
"5B7438990983B838_9A5867B0BF68B07E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(CNC)(C)C)C" | 21 | "82BCC4E1E17351EF" |
"155B94E40577CD72_43D8C4BDAE9BC1E9_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CC[S](=O)(=O)C2)C" | 21 | "82BCC4E1E17351EF" |
"F412EC26A40FFC9E_76273BB0C2D83F37_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCSC(C)(C)C)C" | 21 | "82BCC4E1E17351EF" |
"36AC7758989E1F87_0954B0EC20A57822_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=C(CC)S2)C" | 21 | "82BCC4E1E17351EF" |
"7ACBCB48785A2455_1D251671A5FF6561_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=NN=C(N)S2)C" | 21 | "82BCC4E1E17351EF" |
"3B6421053E6BA1B4_9DD3052133D49DD0_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(N)CC(F)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"B283904E145AAA20_4AAEF8B44DB4FFDF_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CC(C)OCC2)C" | 21 | "82BCC4E1E17351EF" |
"DEC44E36DA912F69_86FB27D88A1A5368_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC=C(N)C=C2)C" | 21 | "82BCC4E1E17351EF" |
"D5247A5415188AD0_0D0492B8FC6A4DFB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC(=NC=N2)C)C" | 21 | "82BCC4E1E17351EF" |
"75D1E56B4B0AF10F_780BD42BE8E64EB6_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCN(CC)CC)C" | 21 | "82BCC4E1E17351EF" |
"750CB16FAACC7010_4EFE9DA67FF77CE3_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NN=C(C=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"7B711382F49C76C4_BEF8176D75F95038_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCCCC2)C" | 21 | "82BCC4E1E17351EF" |
"EC85F0CFD3CB23ED_8F8FDA1990EA7926_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(NC)CCOC2)C" | 21 | "82BCC4E1E17351EF" |
"01FD484E8B92021B_091B69BA4CD54000_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C=CC=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"23B7C129BC4A8D67_6E75FFBBEAA88742_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(N)C=CC=C2)C" | 21 | "82BCC4E1E17351EF" |
"C5DD31D838657801_22D3BFADB8A9F1F9_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CCCC2)C#N)C" | 21 | "82BCC4E1E17351EF" |
"9D3BA2AAF7C4758D_C3B380BE14ADCD95_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCC(N)C2)C" | 21 | "82BCC4E1E17351EF" |
"8E5EC6FD30CD46C0_46366AA31BD3C1A5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC2CCCO2)C" | 21 | "82BCC4E1E17351EF" |
"39D6895738028179_8019B4115D820FD1_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC=C(CN)O2)C" | 21 | "82BCC4E1E17351EF" |
"8AB457D559114875_D05B3F5ED87553B6_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CC=CCC2C)C" | 21 | "82BCC4E1E17351EF" |
"3BDB408B8832C95C_DA5B9C5CAA6D1122_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC=C(C)C=C2)C" | 21 | "82BCC4E1E17351EF" |
"8C61B9A336BE0031_38DE169D11ABB12D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(N=C[N]2C)Br)C" | 21 | "82BCC4E1E17351EF" |
"99FFBE077E330249_30308719ED35D52E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NN=C(CC)[NH]2)C" | 21 | "82BCC4E1E17351EF" |
"E7B51184F2662D10_08DB8570759D4A14_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(C)CCNCC2)C" | 21 | "82BCC4E1E17351EF" |
"72BED8391FBA8AED_C1E686D203DE4E26_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C=NC=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"237724ED658AA3DC_0F31778849BE3C0F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC2=CSC=C2)C" | 21 | "82BCC4E1E17351EF" |
"A2C1EF54DD403EB1_589A3C5183B78BF5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC=C(C=C2)S)C" | 21 | "82BCC4E1E17351EF" |
"18CCFC081BA01F6F_356D2E4C6F39A750_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)N=CN=C2)C" | 21 | "82BCC4E1E17351EF" |
"31A190EF4A862E78_81125C7A6045D846_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCCCO2)C" | 21 | "82BCC4E1E17351EF" |
"6D5C58C8E2C4A2A8_821282E156F12E6A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCNCC2)C" | 21 | "82BCC4E1E17351EF" |
"C0223629F7BD2A06_D294BF77459625B4_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CSC(=N2)CN)C" | 21 | "82BCC4E1E17351EF" |
"0F1B730128007B1D_E43499590ED4F523_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)C=CC=N2)C" | 21 | "82BCC4E1E17351EF" |
"3A6F1FBB48BA862B_D4B64FE0636FA0EB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C[N](=CC=C2)=O)C" | 21 | "82BCC4E1E17351EF" |
"084F697B05EBE498_4D056EAD9053E7FC_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NOC(=C2)CO)C" | 21 | "82BCC4E1E17351EF" |
"EBE30E52DDC4E346_63632C34A5DC8425_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(C)CCOCC2)C" | 21 | "82BCC4E1E17351EF" |
"8AF4FF9BC6A522B2_97DB14AFE8BFE8AF_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CC2(C(C)C)C)C" | 21 | "82BCC4E1E17351EF" |
"895178E8A31F477F_FC4266233A1D5E81_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=CN=C[N]2C)C" | 21 | "82BCC4E1E17351EF" |
"8D6B5C6F405F037A_859266D60E562881_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(N)C2=CSC=C2)C" | 21 | "82BCC4E1E17351EF" |
"1520B1F024AE1ABC_DB466CE55AA4A085_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CN)CCCC2)C" | 21 | "82BCC4E1E17351EF" |
"8B275DAA2FE7AD30_DDD41C8B67B16E75_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=NN=C[N]2C)C" | 21 | "82BCC4E1E17351EF" |
"C0223629F7BD2A06_024E7C5EB6EBAC05_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CSC(=N2)CN)C" | 21 | "82BCC4E1E17351EF" |
"FA1F7AB721B45E76_FEC12F7562F3FEAE_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC2=COC(=CC2=O)C)C" | 21 | "82BCC4E1E17351EF" |
"15AED26A103FD056_C006CEE63FEA789E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC[N]2C=CN=C2C)C" | 21 | "82BCC4E1E17351EF" |
"99A9F46475D35BC3_0F48A63BCD451C79_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2NCC(C2)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"7D61CAB8BEBEAD58_1111B7963E36BE55_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC(=NC=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"06D108331988E73F_013983CCB00E0765_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCCNC2)C" | 21 | "82BCC4E1E17351EF" |
"01121CCE23D8FF34_84BB1DB1053900D7_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2CC[C@H](N)CC2)C" | 21 | "82BCC4E1E17351EF" |
"187EBE3EFD80C8F1_7A937CA1957B7322_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCCC2N)C" | 21 | "82BCC4E1E17351EF" |
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"A834E6C16A813606_6137C8E43F1D8383_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2CC[C@H](N)CC2)C" | 21 | "82BCC4E1E17351EF" |
"5D384FBF66CDB12B_4E81FF37A1EE6991_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=C(C=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
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"2E0F1DE2886876DB_38465006BC0E2E5A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2(N)CCOC2)C" | 21 | "82BCC4E1E17351EF" |
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"98312D15FD41FBED_9D19776E26BE0EC8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(N=C(S2)Cl)Cl)C" | 21 | "82BCC4E1E17351EF" |
"9517FE7A6BB5B765_7648F462EC1DA91A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCOCC(F)F)C" | 21 | "82BCC4E1E17351EF" |
"10E7A8D742A7BA8E_B715F275F8C0C880_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CC(C)C)CN)C" | 21 | "82BCC4E1E17351EF" |
"6536BB3D74B3F426_0E9398A422386BBD_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C2CC2)C3CC3)C" | 21 | "82BCC4E1E17351EF" |
"77A1101807A00219_05DB188EA4F88C77_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2([S](C)(=O)=O)CC2)C" | 21 | "82BCC4E1E17351EF" |
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