product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"29645ED75D7C27A7_18A6E485690ACAB5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CC2)C3" | 21 | "79446391EAEAB890" |
"07E0B63F890BE1D3_A1C75303E62C32DF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCOCC#C" | 21 | "79446391EAEAB890" |
"9FEC3501A98AABA4_312C64EAFE1909B4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC2CC2" | 21 | "79446391EAEAB890" |
"85E26F3A2E8E39AF_C4A900C3480E014D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=C2)O3" | 21 | "09EE7350571D175E" |
"4EF2A681B8592344_95659CF25489EFBD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2CCN(C)CC2" | 21 | "09EE7350571D175E" |
"55DEFB5D66E35D24_1D097D3C2E5805F8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"09A33E7A1AFA63EF_EFDAF080F25EF630_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"76BA8580BC8A0E40_2D7684DC1D1CCC17_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C)C=C2C)C" | 21 | "09EE7350571D175E" |
"7A0C23BF9DFEEE6F_A416FA14E771152C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)[N](=O)=O" | 21 | "09EE7350571D175E" |
"9069232888324DF1_23F2891C24C700EB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CO2)C#N" | 21 | "09EE7350571D175E" |
"2314A0EBAF65E65A_B73D6C1D71835771_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=CO2" | 21 | "09EE7350571D175E" |
"B8676F3EE48DC31A_3A0F325C87554771_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)S3" | 21 | "09EE7350571D175E" |
"F3034FBB5D50BB67_8CE588B8FD3B43BC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)CN(C)C" | 21 | "09EE7350571D175E" |
"8E795AB0EDB5B35D_C46D1BF9519648EC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCOC2CCCCC2" | 21 | "09EE7350571D175E" |
"2B31437C7809CDBD_E1DD2DE238D44C95_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)N" | 21 | "09EE7350571D175E" |
"A593C2C31D878710_ECAAED2E9C8034BB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)C=C2Cl)Cl" | 21 | "09EE7350571D175E" |
"039D60AAAC7D8C3A_21B870A7BA310BB4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCCC2=O" | 21 | "09EE7350571D175E" |
"F9D8B0F81D9DCAA8_6806DC37C5A6EB8D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCC2C" | 21 | "09EE7350571D175E" |
"8A86947B6805DD79_A287B53EBE6F3F0A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)[NH]N=N3" | 21 | "09EE7350571D175E" |
"C934E6B51D94CE74_844F72FA83382CC7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C3SC=C[N]23" | 21 | "09EE7350571D175E" |
"BA33D31656CCA603_D1CD2C10AAFA1C65_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCC[N]2C=CC=N2" | 21 | "09EE7350571D175E" |
"3109CB42108531E5_CAE736A9B7359F57_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=CC=C2)[NH]3" | 21 | "09EE7350571D175E" |
"7CDACBEE849E73B5_C2B7975ACACC013F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC(=CN=C2)Cl" | 21 | "09EE7350571D175E" |
"CEFFE9D2E3CE0A1E_7D4C91BD4A528568_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C(=CC=C2C)C" | 21 | "09EE7350571D175E" |
"2EEC0F774915709A_B99ABE596ACC7AB4_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(CN)CC2" | 21 | "09EE7350571D175E" |
"C2E58C2B30B91F69_5FDE11D9A5B55E0F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CCNCC2" | 21 | "09EE7350571D175E" |
"7D23DE7F79C64493_97576895F2B4F5EE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)N(C)C" | 21 | "09EE7350571D175E" |
"68D6287E98487407_0C1DA13F33B2DE1E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN([S](N(C)C)(=O)=O)C" | 21 | "09EE7350571D175E" |
"5044AE9A8C043129_408EE9BED30D64D3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2N)C#N" | 21 | "09EE7350571D175E" |
"CBF3BF952CB1AF5E_E466B37CA3C34B21_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(N)C=C2" | 21 | "09EE7350571D175E" |
"468C3E681E7654E0_0B26309C400C7F52_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)C)OC" | 21 | "09EE7350571D175E" |
"57752779B44C3112_90A46BD0EF4590DB_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C=N[NH]3" | 21 | "09EE7350571D175E" |
"A17F99F56BBFEFB8_094E71A01732FDFE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(CC)C=C2" | 21 | "09EE7350571D175E" |
"B6B3D3BDADFE76B4_2529A94959961A34_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CCN)CC2" | 21 | "09EE7350571D175E" |
"80E4944850E90EB0_4CCEB75DBBBA147A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2[NH]N=CC2=CC=C3" | 21 | "09EE7350571D175E" |
"5062EECE0638F87B_03C63F09B571BC1F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CCCCC2" | 21 | "09EE7350571D175E" |
"48DC241D46601C47_A4157FEFA79B6E92_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCCCC2" | 21 | "09EE7350571D175E" |
"2F3B0CA7124CDA22_9DD43FCE26A424BA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CC=C2)Br" | 21 | "09EE7350571D175E" |
"56142084B929F2F1_1C69DA90114C4431_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCNCC2" | 21 | "09EE7350571D175E" |
"C9A81BAC4F5D2B52_48874363EC0C7D6D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)Cl" | 21 | "09EE7350571D175E" |
"7F9CFCDE92106567_177F7FC09CA41712_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC#CC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"1BDBEBFF41622659_D66BEB116A92181E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC=CC(=C2)C" | 21 | "09EE7350571D175E" |
"C96CE5F9D7BC7415_6CACE0570F0C8558_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2CCCCC2" | 21 | "09EE7350571D175E" |
"99404D0F9325F446_F5CF4CE2A6CA54CE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N2CCNCC2" | 21 | "09EE7350571D175E" |
"7552838A0A9AC964_721325595BF2E87D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC=C2)F" | 21 | "09EE7350571D175E" |
"54CA8C490D364E9A_7C9D8C3AC63E1C98_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C#N)F" | 21 | "09EE7350571D175E" |
"3E84D0BB47F34BFE_BF9EC95D7509C8E3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2C(C)=O" | 21 | "09EE7350571D175E" |
"1E692F2D904BE6DA_319A550335E927EF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3C=CC=C[N]23" | 21 | "09EE7350571D175E" |
"642996CB4625CF81_A995111A62266E9D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C)C=CC=C2" | 21 | "09EE7350571D175E" |
"9B9588A11866FFBD_6BADEF3C8D93CB3E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[N]3C(=N2)C=CC=C3" | 21 | "09EE7350571D175E" |
"6FEF4185DA18E3B9_33AAC5FC54DFC7B0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC)CC2" | 21 | "09EE7350571D175E" |
"EF768C48F286A687_408859F1F438FF78_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC)N2CCNCC2" | 21 | "09EE7350571D175E" |
"2CAF5EF6318C5562_3E4DE8ECCEFF934E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)(C)C)O2" | 21 | "09EE7350571D175E" |
"4A1BF01FAAA95632_AE1C64B520D632B7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)CCC3" | 21 | "09EE7350571D175E" |
"059FA3DBC7E672D0_5DA74DC21DAF7610_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCOCC2" | 21 | "09EE7350571D175E" |
"D869DDD4CADEA3CB_F9882CE1C627DE0C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CC=C2)Cl" | 21 | "09EE7350571D175E" |
"9F2FB34400121416_45FAC9CA5742F0CD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)Cl" | 21 | "09EE7350571D175E" |
"FA3628BEF3A2641E_1950415C022157E2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"F2D6FB842E2B440B_D9F08DC7BCCB1C06_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CC(O)=O" | 21 | "09EE7350571D175E" |
"ABC9980E335E34BE_F6885360878FF495_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(C)C=CC=C2)N" | 21 | "09EE7350571D175E" |
"6DFB4D00256D52DC_982DB178BD120C34_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"A050A28E647D5A4C_D8D904DECFF432CE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=C(C=C2)Cl" | 21 | "09EE7350571D175E" |
"3764F56FB627F925_080B3FD8DA5B895A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCNC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"E93480813F5B6534_46FEBF2930F25AB7_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CCNC2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"7D5997B0B66205A5_15EF4D8BE8D828E3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"259111122EB394A9_F2ABEC0F38345EB9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)OCC" | 21 | "09EE7350571D175E" |
"83736854D4693BBF_AEE8A16AF0BDF737_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CN=C2)Br" | 21 | "09EE7350571D175E" |
"573DFEDDB02E02B4_95755BFAF74A7615_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOC" | 21 | "09EE7350571D175E" |
"64572BF972C6C1C3_2AC30AC7A22D705E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)C(C)C" | 21 | "09EE7350571D175E" |
"44311544D71D35B9_CEBC366768E7B320_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCOC2CCNCC2" | 21 | "09EE7350571D175E" |
"9E814D3460BC441C_AF1B164991D2C193_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2CC(CC(C)C2)C" | 21 | "09EE7350571D175E" |
"C5686A45CD57A647_A606BDF1328C085F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"24D21EF4B737D7F5_7B6E110FBF88C7E0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CC(OC(C)C2)C" | 21 | "09EE7350571D175E" |
"01863B61498C0AF2_E61F2A9FC3FF2C73_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(C=C2)F)F" | 21 | "09EE7350571D175E" |
"5BED7EDF0A8F70AD_3B4E1869FFF80F1D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2CCC)S" | 21 | "09EE7350571D175E" |
"E9CC16CE7163679C_C7AEDAE15668BF36_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=NC=C[N]23" | 21 | "09EE7350571D175E" |
"DBCC6D05E4064C95_8600B75D128D0CAF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C([N](N=C2C)C)C" | 21 | "09EE7350571D175E" |
"D04934F8D42465CB_17525E4FE856E32C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)C" | 21 | "09EE7350571D175E" |
"C10C9A1090FB2F0B_0AF73AA9CBDE0BAD_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)OC" | 21 | "09EE7350571D175E" |
"676E7BCD3AC1E6B1_35573509654C6F94_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(N)C=CC=C2" | 21 | "09EE7350571D175E" |
"C7B16628506DE115_2177A3AF936976E2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2C=CC=CC2=O" | 21 | "09EE7350571D175E" |
"3C6E1D2F298C852C_4B75952B51CA8DCF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)C#N" | 21 | "09EE7350571D175E" |
"0B87EE217772BD1B_E158EEEAC9A986E1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)F" | 21 | "09EE7350571D175E" |
"6E84E9869726724C_D42C631B2E64C2E9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(OC)=O)O2" | 21 | "09EE7350571D175E" |
"828FA2FBBD003ACA_08C777ADC303E24E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"4FDFA21EC2E3BDBD_A4D705A95E14A7B3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(Cl)N=C3SC=C[N]23" | 21 | "09EE7350571D175E" |
"F3EA154FF0EF5250_B46A75D0308B3752_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3COC2(CCCC2)O3" | 21 | "09EE7350571D175E" |
"775A4ECFD533F5DB_B2DBA406C3DBFAB8_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CC(O)=O)N=N2" | 21 | "09EE7350571D175E" |
"D53027245AA28DE0_1BC3D1280DF7A507_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2CCC)C" | 21 | "09EE7350571D175E" |
"5AAAB4ED4D373DC1_09D3690A5D48A7D5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)OC)C" | 21 | "09EE7350571D175E" |
"F39E40E331235E97_4A2F5EE99F037953_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2CC(C)C" | 21 | "09EE7350571D175E" |
"E524361834DBEE70_A2C6C634ACD28712_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC#N" | 21 | "09EE7350571D175E" |
"D3FE7AB55208ABC5_106E43ABBBE506D5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)N=CC(=C2)Br" | 21 | "09EE7350571D175E" |
"CD1AF2599E55D484_D5C3216E6CA51B68_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC(=CC=C2)Cl" | 21 | "09EE7350571D175E" |
"7BD41DEBB531CD81_B0E6582BAE5A0D16_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=CC(=C2)N" | 21 | "09EE7350571D175E" |
"62ECFFF60E1C8E3A_1A448A7C9C481212_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)Br" | 21 | "09EE7350571D175E" |
"10B5E90F7A6C45D0_AD54B92AE4FF2238_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)NC)Cl" | 21 | "09EE7350571D175E" |
"E5C9184CC0295447_40D9C10B55367C51_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2(CN)CCC2" | 21 | "09EE7350571D175E" |
"A78677CBC981FE6B_D4D358E5D39D272D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C)[N]2C3CC3" | 21 | "09EE7350571D175E" |
"FC97FA82DF0BA076_EA76B556B205D5D2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CS2)C#N" | 21 | "09EE7350571D175E" |
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