product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"8200E6AB59AA3CC1_35AB520DDCD83254_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)N=[N]#N" | 21 | "09EE7350571D175E" |
"19691DEFB666BD4A_D95AE4849310CF21_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CCOCC2C" | 21 | "09EE7350571D175E" |
"5A61CFF64417B089_D60EA00AAB169DB0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC=C2)O3" | 21 | "09EE7350571D175E" |
"BBDEB437D0CFE73F_88C07C346238FDAA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CCC)C=C2" | 21 | "09EE7350571D175E" |
"DC0AD26E7C14935F_8A8C7E386F912FEC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C(=CC=C2)F)F" | 21 | "09EE7350571D175E" |
"8A2103E73406BE76_29E285B0F0A6B00E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(S)[N]2C3CC3" | 21 | "09EE7350571D175E" |
"82D94094BB4E6EF7_B64A731B1783DB97_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)Cl" | 21 | "09EE7350571D175E" |
"0569EC12BFAA93AC_578D23671EBDD9FD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2CCCCC2" | 21 | "09EE7350571D175E" |
"3A38EC653840BF8C_597BA427B8364D65_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)COC" | 21 | "09EE7350571D175E" |
"9A885E11EF260F62_C05920337D14ECD5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)[N](=O)=O" | 21 | "09EE7350571D175E" |
"23460D7A1614642A_1A8D81D821EBFCD1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2OCCN(C(C)C)C2" | 21 | "09EE7350571D175E" |
"3F258E32F672A05E_09EE2AFC1962B608_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=C(C=C2)F)F" | 21 | "09EE7350571D175E" |
"EF491C762E5CE818_BD7FF228ABE1031A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2CCOCC2" | 21 | "09EE7350571D175E" |
"10BE1916C7FFFCC0_6202C8A05761B83A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CN2CCCC2" | 21 | "09EE7350571D175E" |
"256A86B4734F8447_8020F6CCB09B1468_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(COC)C=CC=C2" | 21 | "09EE7350571D175E" |
"B8BA2549E7AE202E_E3081A3B958B1B37_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[NH]3" | 21 | "09EE7350571D175E" |
"F794084B99B234B1_4AA6510F16AD05BA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)N" | 21 | "09EE7350571D175E" |
"FBD1ED036F1133D4_302BA778DB4973E4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCNCC(OC)OC" | 21 | "09EE7350571D175E" |
"D4AE0A00242BE21A_B554E5E1A4F5EEF5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)CC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"5EBBF0826A413711_1E4C286F8310C9C0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)F)F)F" | 21 | "09EE7350571D175E" |
"D065003582B1DD27_04E9C061263DBC9D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCOCC2" | 21 | "09EE7350571D175E" |
"715DAD893006A35C_09E66C39A3F51FDB_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(O)=O)C=C2" | 21 | "09EE7350571D175E" |
"F794084B99B234B1_6CF85DEC88896420_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)N" | 21 | "09EE7350571D175E" |
"EEE082E3E42A57F9_E2F45EB73224BB68_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)N(C)C" | 21 | "09EE7350571D175E" |
"DDF66E4B6CD50C73_56DDA198FFD02BB3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)C" | 21 | "09EE7350571D175E" |
"54ED80427CDF48B0_83FBF63D81DA6643_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CC(C(C)C)OCC2" | 21 | "09EE7350571D175E" |
"B14C8E978D71FEF2_1E54E71BDE1F74DE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"8D3B6172243ED91C_DD0F77FA649260CE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C=CC=C2)Br" | 21 | "09EE7350571D175E" |
"6FCD7FC519E97F94_3E6F099CF828C88D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(N)C=NC=C2" | 21 | "09EE7350571D175E" |
"9246D64D816C1E91_18E75EA835D893A3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OCO3" | 21 | "09EE7350571D175E" |
"1C04AD89A884C8E1_39BFFF52A2AB74B8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3=CC=CC=C3" | 21 | "09EE7350571D175E" |
"BA299FE1320011BF_1C1D62335E828AF6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=C(C)C=C2" | 21 | "09EE7350571D175E" |
"5AE9F47A574E6769_870C83DEB4A9F155_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C(=CC=C2)Br" | 21 | "09EE7350571D175E" |
"C19786B13771D000_900A8D564D84C4A1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C)C=CN=C2" | 21 | "09EE7350571D175E" |
"E40F5E948E1699C2_660F45DA7D43C35C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC(=CN=C2)Cl" | 21 | "09EE7350571D175E" |
"F025A0131C9EF2EF_82630B9FE0EFFC30_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC2CCCCC2" | 21 | "09EE7350571D175E" |
"E30D88E3CCA77F5B_736A16FBCEF3EB49_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2CC3CCC2C3" | 21 | "09EE7350571D175E" |
"8B6CDB2EB08384CF_A71AE4AB98FA7772_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2C(C(N)CCC2)=O" | 21 | "09EE7350571D175E" |
"49016E09CD4433E8_245E6564C857441A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC)C=CC=C2" | 21 | "09EE7350571D175E" |
"42917055CFCD6511_9E2CCED28A3C6FD0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC(=CC=C2)Cl" | 21 | "09EE7350571D175E" |
"D430E6CA7F00C07D_C2CDCF328C1C7665_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2CCNCC2" | 21 | "09EE7350571D175E" |
"33FF100DFD03321F_E93CA5BBBED97B31_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)F" | 21 | "09EE7350571D175E" |
"38DCCBDA1EC21A66_1538ACA207B18052_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(NC)CC2" | 21 | "09EE7350571D175E" |
"E24549457E81CAFD_CD17297D36D65D1C_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCNCC2" | 21 | "09EE7350571D175E" |
"218F7474939EA315_37BF741C1B0BCB02_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(C=N2)[N](=O)=O" | 21 | "09EE7350571D175E" |
"BE20AF28016857A3_5A6F7336739AE992_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"1480E806E81AC337_9F0CEA07B9822746_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)C#N)Cl" | 21 | "09EE7350571D175E" |
"7CA74264812E41F4_AA59C08CACA023FE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)CC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"520C0015245993B5_ACA0DBA169465AC1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC3=C2C=CC=C3" | 21 | "09EE7350571D175E" |
"A504832A18530E5A_ED5FAF7A44801EE7_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(CNC2)C=C3" | 21 | "09EE7350571D175E" |
"3C5E3537220E3578_FECFA9AB39A4299A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"974D26284643D6A4_67F8EB05D2AC6B92_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NCC2CCC2" | 21 | "09EE7350571D175E" |
"B20FCF7E21891F50_104DC946C63051BE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCCNCC2" | 21 | "09EE7350571D175E" |
"04A3238515C44545_55439E61F8DAE54A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCNC2CCC2" | 21 | "09EE7350571D175E" |
"93640CA66229018A_AF46BA137BB51D27_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CO2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"DE54AA0D48EECFAF_34DF5F12B107E7A4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)F)Br)F" | 21 | "09EE7350571D175E" |
"034FDDD86866025D_6AE9DF4795B4AB7B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCC)CCCN2C" | 21 | "09EE7350571D175E" |
"613C250B4BCB6D11_62955B610E2E339E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=CN=C2)[NH]3" | 21 | "09EE7350571D175E" |
"CB40E8438E83C97C_451EEE43A88A3812_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"641D0BA13E46EDFA_9C9A0EDB64BEC618_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC#C" | 21 | "09EE7350571D175E" |
"380EBF6FD5D0E6DF_63D2BE8569BB92DA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CN=CC=C2" | 21 | "09EE7350571D175E" |
"4B7AF66FC1B53F4E_5C348C46D45FCF9E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"436BD16CA4BB85AC_CCC11DAF3335EDB4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C2=NC=C[N]2C)(F)F" | 21 | "09EE7350571D175E" |
"461485719E6624FD_8DC5F56BCAC56770_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCSC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"6E71AACF6B73AB56_8F3ACF42BB7F8955_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)N=[N]#N" | 21 | "09EE7350571D175E" |
"03786F13F1327D06_218BBE725FBF17BB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(Br)S2" | 21 | "09EE7350571D175E" |
"08F3DD83578D3217_17212F13D0E521CE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(C=C2)C=C[NH]3" | 21 | "09EE7350571D175E" |
"7F79647AD9DBF6A9_23C49FBAC76D3100_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"AFF315B86A79A634_A759ED2D627E741E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"88530EAE2B74685C_281018107BA92183_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"D2095B004E0631CB_2818299A718BCA97_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(COC(C)(C)OC2)N" | 21 | "09EE7350571D175E" |
"DBE796F27C73ADE2_2271815A7D5AE720_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"71F71E1B75BF3E91_F6D2B34A89343D85_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)=C)C=C2" | 21 | "09EE7350571D175E" |
"F9E5D78579625305_65A540B2596517CF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCSC2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"4059415B6DE5F91C_69D9C8DA4EC17060_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Cl)Br)Cl" | 21 | "09EE7350571D175E" |
"DF7E347C90B69C07_DD06C757F8587BDD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Br)Cl)Br" | 21 | "09EE7350571D175E" |
"22FC65A744CD5267_CB7ACF8D81E98BC1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN(CCC)CCC" | 21 | "09EE7350571D175E" |
"31894C3751EF04DF_34805C61A108C835_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C#CC)C=C2" | 21 | "09EE7350571D175E" |
"8421871ABB4DE8F2_DB6EE7E57305C0D2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC=C2)C3" | 21 | "09EE7350571D175E" |
"A59BFABAF86445C4_F9932D8568D21EFD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2CC(F)F" | 21 | "09EE7350571D175E" |
"B539284C439D1971_B0275D253C304179_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3CCCC[N]23" | 21 | "09EE7350571D175E" |
"90B5DFBC0597DF68_BAD2A1558B8EE9FE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"546810C619A28E15_113FA1D333ABE04C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C)(C)C)S2" | 21 | "09EE7350571D175E" |
"88E76D9E52F61377_ECAFD0A67569E7A4_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCC[C@@H]2C(O)=O" | 21 | "09EE7350571D175E" |
"54F4D30469E8D051_4BF4E44FB613335F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)Br)C#N" | 21 | "09EE7350571D175E" |
"7E04898E8BD482DC_44F908DFBB1EA9D3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C)C=C2C)F" | 21 | "09EE7350571D175E" |
"1559057426F9177F_4788A26A625F51CE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)N=[N]#N" | 21 | "09EE7350571D175E" |
"C6857BB07F4338FD_038396C5F4810597_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=C2)C(F)F" | 21 | "09EE7350571D175E" |
"6A5C0E6990CCA16E_6ED60D2FB211DFC0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)B(O)O" | 21 | "09EE7350571D175E" |
"360AE30F369EA046_418312FE4408B43D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)(C)C)S2" | 21 | "09EE7350571D175E" |
"B974DC2A3C0C0AAD_93212D057A89E798_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2CN(CCN)CC2" | 21 | "09EE7350571D175E" |
"88A7BF7DC5255A36_9A9B50D1538576A8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC(=C2)Cl)Cl" | 21 | "09EE7350571D175E" |
"513372BA41B290C0_10054ECD58B43705_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CCN(CC)CC)N" | 21 | "09EE7350571D175E" |
"C7C3C1FBD47EA3C3_BD4267287168CD8B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(C)O2" | 21 | "09EE7350571D175E" |
"BEC5B443AD8E00B6_A200D2709AA152FC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)[NH]N=C3" | 21 | "09EE7350571D175E" |
"40940259FE0B247A_ED2042C3CD2BC621_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2CC3CCC2C3" | 21 | "09EE7350571D175E" |
"DCE175C59ED28251_30956CF5F48D5C10_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2F)Br)F" | 21 | "09EE7350571D175E" |
"6BDEAB95824DD63F_626F241EA5CAC18E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2CCCC3" | 21 | "09EE7350571D175E" |
"236FD979F13415D4_8769BDE63798F29D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C(C)(C)C" | 21 | "09EE7350571D175E" |
"FF9E3AC8B65D4257_AF8B1D4C18CF4B23_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN(CCN(C)C)C" | 21 | "09EE7350571D175E" |
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