product_name stringlengths 43 43 | product_smiles stringlengths 19 74 | heavy_atoms int64 17 17 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"E0614E3CDF7A7289_EB93B07D31157992_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC" | 17 | "DAC2E62A2A9F4109" |
"8C3BBFD34D7A333B_BF9727DDB0006726_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CO3" | 17 | "DAC2E62A2A9F4109" |
"EC0E9EBD52C3562D_589876543EC42C01_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CO3" | 17 | "DAC2E62A2A9F4109" |
"22E1289CF9E2C705_B6A1F55C7F6F7F65_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CO3" | 17 | "DAC2E62A2A9F4109" |
"2AD2BC40B890B9EB_B2E19380E781AAB6_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(Cl)Cl" | 17 | "DAC2E62A2A9F4109" |
"E388CBB0F47E63DD_E51DA392A06A9ECF_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(=C)Cl" | 17 | "DAC2E62A2A9F4109" |
"6EC8D715E0B1A1FC_82F2188AFFAB2377_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)F" | 17 | "DAC2E62A2A9F4109" |
"E9C645C9C480CEF5_3CBE1197894EB290_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=CCl" | 17 | "DAC2E62A2A9F4109" |
"3E7171878359B0CB_A23644D5B30DA12B_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)Br" | 17 | "DAC2E62A2A9F4109" |
"15193A7B144DC1FA_779622C19E133669_6031_UN" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCI" | 17 | "DAC2E62A2A9F4109" |
"9EE1DB63CEDC35CC_752511B1CD10AE13_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)=C" | 17 | "79446391EAEAB890" |
"9BDAF6DEE8B26B92_693B6152129E7EB2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(F)F" | 17 | "79446391EAEAB890" |
"B921226FA8E2B168_D1DE8DD3461345E9_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNC" | 17 | "79446391EAEAB890" |
"FCD697959D05E218_D5FE40A1A49C1E87_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N" | 17 | "79446391EAEAB890" |
"84BF240B4A3CABCD_09AA3137B07C7644_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)S" | 17 | "79446391EAEAB890" |
"EEBE2358D381430F_7488C50FE4BD7349_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCSC" | 17 | "79446391EAEAB890" |
"A391F9772733C60B_3750CFDA34D98A3E_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N" | 17 | "79446391EAEAB890" |
"3CA6B7AA1810CA4C_63EFE05043251FBF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC#CC" | 17 | "79446391EAEAB890" |
"C3457A82F74A2365_F69ED7FE3931AC60_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCON" | 17 | "79446391EAEAB890" |
"A391F9772733C60B_C84409EF9204FE70_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N" | 17 | "79446391EAEAB890" |
"C612175B8E227564_F1E5451EDDD81760_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)Br" | 17 | "79446391EAEAB890" |
"0AC77128A74B953D_DBD72597B199E279_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)N" | 17 | "79446391EAEAB890" |
"8242DDC439408F74_EA8C1967702275FB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[CH]=[C]=[CH2]" | 17 | "79446391EAEAB890" |
"0AC77128A74B953D_5854AB7C975AA587_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)N" | 17 | "79446391EAEAB890" |
"E1BD63C387348BB6_1D540D4BBA36E1B6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC#CBr" | 17 | "79446391EAEAB890" |
"4C008D03ED498A26_9310347E6EAE7938_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)Cl" | 17 | "79446391EAEAB890" |
"0371BA1C76F69950_83A95BFCD9887685_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCF" | 17 | "79446391EAEAB890" |
"0E0815ADD896827E_076A4245288A951F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)=S" | 17 | "79446391EAEAB890" |
"2716AC8391758D6A_06F29FA352424B38_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCS" | 17 | "79446391EAEAB890" |
"DB125F00EA3989D4_7903BFF188894B56_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC" | 17 | "79446391EAEAB890" |
"FCD697959D05E218_10E9894CE0534D98_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N" | 17 | "79446391EAEAB890" |
"6A87DA2CD995B58F_FB6176074ADFDFA2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCN" | 17 | "79446391EAEAB890" |
"7E711A1842E76918_5B60F1E5BF6F1E11_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCBr" | 17 | "79446391EAEAB890" |
"6A03663453D7C6FF_1EBCC5521AC9B231_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C" | 17 | "79446391EAEAB890" |
"B921226FA8E2B168_A15DE25038D7556E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNC" | 17 | "79446391EAEAB890" |
"97C8E44296879BFF_2CF61B93115A2A86_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2" | 17 | "79446391EAEAB890" |
"1A364D16C2856528_7279A75D6A46F981_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC=C" | 17 | "79446391EAEAB890" |
"747323C13B6F0E38_B3710D06AC54F9ED_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC#C" | 17 | "79446391EAEAB890" |
"13DCC2D531A7FB6D_A91B7EDA6C51E322_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCl" | 17 | "79446391EAEAB890" |
"4C763C18B97304D9_07E1F04F2F36C58D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC#N" | 17 | "79446391EAEAB890" |
"F3FFFD48005D2C12_7897AD14569DCDA5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(F)Br" | 17 | "79446391EAEAB890" |
"6A87DA2CD995B58F_F5812D4CC0F006E6_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCN" | 17 | "79446391EAEAB890" |
"A0BD4D6559C53090_CF712D4D43410597_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNN" | 17 | "79446391EAEAB890" |
"6A87DA2CD995B58F_6A40687AC74DD56A_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCN" | 17 | "79446391EAEAB890" |
"524DC717E545C883_3002B3CAD8162A9C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)F" | 17 | "79446391EAEAB890" |
"C17EDA00E0A1717F_34CAF7D73AFFDE39_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC=CBr" | 17 | "79446391EAEAB890" |
"5161FCA242D184AC_A60E5ADE4CBDA12C_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCO" | 17 | "79446391EAEAB890" |
"93A4730E5B8F4B87_481535C6F160800B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOC" | 17 | "79446391EAEAB890" |
"137AF28D324136C0_1C11A26670759EBF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CO2" | 17 | "79446391EAEAB890" |
"4F5224FF06F1BCC6_FB1EF3EFFEB1D598_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CO2" | 17 | "79446391EAEAB890" |
"C720EA0F070551C7_152770E7BF1A86FC_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CO2" | 17 | "79446391EAEAB890" |
"39BFED2E67EBE451_1167163B27F4532F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(Cl)Cl" | 17 | "79446391EAEAB890" |
"1A733F66696D9691_469B2629601F6756_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)Cl" | 17 | "79446391EAEAB890" |
"E727016EBFBE20D7_21749D313FDEDAEE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)F" | 17 | "79446391EAEAB890" |
"4AC1A4C07FD32692_9F38942C493B4B09_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC=CCl" | 17 | "79446391EAEAB890" |
"FF1A650740859787_01B0C16E737858B2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)Br" | 17 | "79446391EAEAB890" |
"3F446ED56DE74084_D410A77A5E66CFF0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCI" | 17 | "79446391EAEAB890" |
"36344E27E7682D8F_B9C8F34CC608DC90_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=COC=C2" | 17 | "09EE7350571D175E" |
"CA22C78E9C9B8A50_0CB0733CE77BD744_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCCC" | 17 | "09EE7350571D175E" |
"8ABF947D02DCE670_9DC1315EA9074ED6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC(C)=O" | 17 | "09EE7350571D175E" |
"0F58C03B6381BBB5_979A7151204D9148_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCOC" | 17 | "09EE7350571D175E" |
"0A628F26E6A83640_32FECDF8ACEBDE9A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2" | 17 | "09EE7350571D175E" |
"829842B6B0E56197_1DB46BEFBB3EC88B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCCCl" | 17 | "09EE7350571D175E" |
"0ECBD615B5EEB0DF_9F9CC727A723B49C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC(C)C" | 17 | "09EE7350571D175E" |
"F4A9289781334DDC_67D3084B6E53CBA4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCOCC" | 17 | "09EE7350571D175E" |
"F55D4ECF68605CB7_77DADEF57964C1C9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCSC(N)=N" | 17 | "09EE7350571D175E" |
"7E8FF4AF2103BFD9_710C6D3BADEFAA32_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C[NH]2" | 17 | "09EE7350571D175E" |
"B25E95D26073CE43_B0758C67464993BA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCOC2" | 17 | "09EE7350571D175E" |
"A777D31834082362_085FE7D35FED8D57_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2CC2" | 17 | "09EE7350571D175E" |
"2C505CFAFDF066F1_19A3B3899FD6A44A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(OC)=O" | 17 | "09EE7350571D175E" |
"8933385FA75B1872_7555C8DCDCF9DC6F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)N" | 17 | "09EE7350571D175E" |
"7F427DBD939A3126_4E991F4A431C24E9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2" | 17 | "09EE7350571D175E" |
"BB6D6CFEEAFE45AF_8E201E9BC8CB6CE4_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2" | 17 | "09EE7350571D175E" |
"3A2B0A3BFC014163_BA55D2C217B01DDD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CNCC2" | 17 | "09EE7350571D175E" |
"DC3CB9D609180D7C_2144FED94A805376_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNCC2" | 17 | "09EE7350571D175E" |
"9FF14973C723ACE0_EFB4427CFAE8665B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[NH]2" | 17 | "09EE7350571D175E" |
"AA101D4BCF1DF560_BB7947854F1A1C49_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCC#N" | 17 | "09EE7350571D175E" |
"1DC3A34BB1B2E43D_30AC34805F4B58FB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC2" | 17 | "09EE7350571D175E" |
"B170BC4D4D92E3C7_3952FF6FDD66F7DD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(CN)N" | 17 | "09EE7350571D175E" |
"F403F86675517FAF_A0B8769C28C749B6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C(C)N)C" | 17 | "09EE7350571D175E" |
"F7DAB6A4333E30A5_DED88E209F04D838_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CNC)C" | 17 | "09EE7350571D175E" |
"B2D97BFDBCF6D7C5_3E960CB1A0C377EC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NOC=C2" | 17 | "09EE7350571D175E" |
"5667C75BAF9702D4_FD0DDF2CF8D2ACB6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC=C" | 17 | "09EE7350571D175E" |
"56671A6389249504_74955181521A2ED6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC(N)=S" | 17 | "09EE7350571D175E" |
"F7E85060EB8A4101_E5CC953CC468FFB4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCS2" | 17 | "09EE7350571D175E" |
"CD5F9502B32D6225_CF235E473E48C045_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N+](C)(C)C" | 17 | "09EE7350571D175E" |
"896D752226996F50_EBA9DF77F6E30ADA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)C" | 17 | "09EE7350571D175E" |
"B0B690485CA494ED_392323399B1A53CE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC(N)=O" | 17 | "09EE7350571D175E" |
"495446C2856E390E_16C07871EFD1EB9C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC(C)N" | 17 | "09EE7350571D175E" |
"D1473E7EA2965D2C_4828965F7563AB48_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCSC2" | 17 | "09EE7350571D175E" |
"BB6D6CFEEAFE45AF_F69561D59D4C75AD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2" | 17 | "09EE7350571D175E" |
"A2BDA3659E552CBC_8ED121E6F83BF6B7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCC#C" | 17 | "09EE7350571D175E" |
"1484F4EE6419994B_7C92150DB7CBE5C3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(OC)C" | 17 | "09EE7350571D175E" |
"41203FC07FAA831E_5C65127AD08D7EF8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC#CC" | 17 | "09EE7350571D175E" |
"75FE77813F8728B1_2C6A900B94DA9DCE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2" | 17 | "09EE7350571D175E" |
"70C6C8F29F009C2E_ABC86BE7D382DD03_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CN" | 17 | "09EE7350571D175E" |
"17B7A59F40ECA12B_83586A7480FD1986_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC2" | 17 | "09EE7350571D175E" |
"4245EF89ECF72041_6738C4EC43972731_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(N)=NO" | 17 | "09EE7350571D175E" |
"DE91D002F9CC9118_8DDB62EE55F36F8D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN=C(N)N" | 17 | "09EE7350571D175E" |
"E8B68779EC42F1CA_16AB23FB3113139F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(CC)N" | 17 | "09EE7350571D175E" |
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