product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"D4299B4AA1CE0C94_735BED68A29379DF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC(C)(CN2)C" | 21 | "6269CE3201B8511C" |
"941D6A17A710898E_5AE85D76ECBFFD6A_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCCN2)CCl" | 21 | "6269CE3201B8511C" |
"4BDCA5CD64F0751A_6C71F84371C988D5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CC2F)C3" | 21 | "6269CE3201B8511C" |
"39CD28291D859EDE_34EEBBD026F4F075_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]3C[C@@H]2C=C3" | 21 | "6269CE3201B8511C" |
"2FC20ECFE2294441_D28D4BAEC9DF8E89_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2COC(CN)C2" | 21 | "6269CE3201B8511C" |
"A0082DE24FB41DA6_98E169E82AEE5504_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC3(C)CC2OC2C3" | 21 | "6269CE3201B8511C" |
"DBAC6D7014988802_F2BFA93D90BC34B3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(Br)C=N2" | 21 | "6269CE3201B8511C" |
"4424ECEA9E028511_3BC9E7FDBE0A615C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCC=CCC2" | 21 | "6269CE3201B8511C" |
"52661E5325275FC3_EDE0D2F823F274DD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2OCCC2C" | 21 | "6269CE3201B8511C" |
"2A091294BC0C5830_23F78ADC7846253A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC=N2)Cl" | 21 | "6269CE3201B8511C" |
"77007A0FF366AE46_13CBB450ED5B4B02_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2N(C)CCOC2" | 21 | "6269CE3201B8511C" |
"E7D849479D73189D_C955DCBE7B519AD8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC(N)(C2)CO3" | 21 | "6269CE3201B8511C" |
"434208B20918F031_F3FD009BD96B1E93_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)F" | 21 | "6269CE3201B8511C" |
"05A08B97180F2DDF_F54089A9AFE8D8E9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC=CS2" | 21 | "6269CE3201B8511C" |
"94B80530FD8E85D2_2C8E6377F5E2A6CA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC(=C)Br" | 21 | "6269CE3201B8511C" |
"D08856545753716E_F942952818438C18_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)SC" | 21 | "6269CE3201B8511C" |
"F68D6E44E6BCFB3D_1109E6130D35635F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2NCCOCC2" | 21 | "6269CE3201B8511C" |
"FCC23CD5C26B78FB_79ADE4A2995A37B0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C3OCCOC23" | 21 | "6269CE3201B8511C" |
"39C41CB5AE02CDBC_31EE194C57755D02_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCNCC2C" | 21 | "6269CE3201B8511C" |
"2217979737C21DC9_1AC10BEE1165195A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(C)(C)F)(C)F" | 21 | "6269CE3201B8511C" |
"12D0459FDFF1209F_9E55E567DC3E7BF5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C(F)(F)C23CC3" | 21 | "6269CE3201B8511C" |
"50D46E5E3FC64223_57763681A9EC4C2D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCOCCCN" | 21 | "6269CE3201B8511C" |
"EAD1B78097BC5EC6_E0A24005DAF579CE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]3[C@@H]2C[C@@H]2[C@@H](N)C3" | 21 | "6269CE3201B8511C" |
"EDBB59AE1CF804C8_3570A8E3BE09A2B6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CN=C2)Cl" | 21 | "6269CE3201B8511C" |
"9AA126047E76EEDF_3D2836F53D5EFF80_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(=O)CCC#C" | 21 | "6269CE3201B8511C" |
"FCECE147F6DB4C6B_E7EB0252A28EF856_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(OCC(C)C)C" | 21 | "6269CE3201B8511C" |
"4B570CDE7534D44F_77BEEE8C48C02287_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2NCC3(C2)CC3" | 21 | "6269CE3201B8511C" |
"39A1E89590B55E35_6E0960A8A6369AE2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CC=CC2" | 21 | "6269CE3201B8511C" |
"8456A6D7DCD47488_C3A96E4F4534CFE8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN(C)C(=O)CBr" | 21 | "6269CE3201B8511C" |
"EDC4DEFFD51B263F_86E4F2741D161528_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(OCC)CNC2" | 21 | "6269CE3201B8511C" |
"E5E8E67BA5EEE866_7BEFF8A6315416E9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCOC2" | 21 | "6269CE3201B8511C" |
"91B4ABF79D2AC1B4_D8B6F653B970656A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2=NC=C[NH]2" | 21 | "6269CE3201B8511C" |
"C9F0DB2F77A90970_0F70CC4A116A1C68_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@](CN)(C2)F" | 21 | "6269CE3201B8511C" |
"042090015532FA60_1DA2222F2AA11A3B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2C(OC)=O" | 21 | "6269CE3201B8511C" |
"876CBD9DFE421621_20F00A832746CFAB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C(SC)(C)C)N" | 21 | "6269CE3201B8511C" |
"43860A96A1E53DAF_AF72A665DBDD1BE0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=CS2" | 21 | "6269CE3201B8511C" |
"A914B8E0717AE42D_95B2FD0E8EE8D2E5_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2CNCCNC2" | 21 | "6269CE3201B8511C" |
"36A06E96913AB362_D0574AA4739ECCA5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)C3CO3" | 21 | "6269CE3201B8511C" |
"FD0FA72E5A639ABC_EDED56F20CF182C0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)(F)F)N" | 21 | "6269CE3201B8511C" |
"DC404D79956B8965_E9EA6357F6FA277F_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCC2(CNC2)CN" | 21 | "6269CE3201B8511C" |
"4EC5F9247CC63163_AFD7EC78B1F9C193_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@]23[C@](C)(C2)CNC3" | 21 | "6269CE3201B8511C" |
"1AB325C373B40AE5_887BF66DF016EC86_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N)N=C2" | 21 | "6269CE3201B8511C" |
"173178CCC5A32913_AD358DAB4ADFD551_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)COC(=O)C2" | 21 | "6269CE3201B8511C" |
"D510EE6B058D48AE_BC247ABB0B0B3EC0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@@H]2C(OC)=O" | 21 | "6269CE3201B8511C" |
"5B6855E31B7919B1_336B5CB0287FA9BC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@](CN)(C2)F" | 21 | "6269CE3201B8511C" |
"779A49704347F054_3189A945902B32A7_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCNCC2N" | 21 | "6269CE3201B8511C" |
"8413FE2462E84418_D5B8FCB56DD01BC9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNC[C@@H](C)O2" | 21 | "6269CE3201B8511C" |
"020386BFD8DD0628_E635A33B23BF807C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CN(C)C)(F)F" | 21 | "6269CE3201B8511C" |
"716FD3FFAC30E40A_BE444FF14037135D_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2C(CCNC2)N" | 21 | "6269CE3201B8511C" |
"705408875EEC1F44_CFDDDF79E97B4CAF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOC2CNCC2" | 21 | "6269CE3201B8511C" |
"105E850422F75244_158999C1FB63D34E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC(C)(C2)OC3" | 21 | "6269CE3201B8511C" |
"2524E227545BBABE_4464C1148E6A46C4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)C(=C2)Cl" | 21 | "6269CE3201B8511C" |
"93616E2B8D5DEEC6_8B1A66E59402AB02_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)CCl" | 21 | "6269CE3201B8511C" |
"AB9C0452DBCC1A79_3D99B410BAA738EE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C3CCOCC23" | 21 | "6269CE3201B8511C" |
"5B8F6ABEE4637383_6EA3835B96B909AB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)N=C2Br" | 21 | "6269CE3201B8511C" |
"D826F17EAF4791D0_9D49C852C43A3FA7_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCCCN" | 21 | "6269CE3201B8511C" |
"556151B2AF25B68F_E834B473A5A65C54_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(C(C)(C)C)N" | 21 | "6269CE3201B8511C" |
"538CBF9E030AD324_0A15EF911997DDB7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[C@]23C[C@H]2CCC3" | 21 | "6269CE3201B8511C" |
"76336B06451164EE_21F9E27B822A7248_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCNCCC(O)=O" | 21 | "6269CE3201B8511C" |
"C645AE912C26DD8F_31FE8CA7E2926BC1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)CCCC2" | 21 | "6269CE3201B8511C" |
"53E6C32648AAAD2B_5E30B3F351D3FE14_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C(S2)Br" | 21 | "6269CE3201B8511C" |
"B2297B418CDC0BA7_E213F072875EFD65_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)CCBr" | 21 | "6269CE3201B8511C" |
"F52F481574732C8F_D0E0F545F9D88E66_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[NH]2)CN" | 21 | "6269CE3201B8511C" |
"2EE60E6547E16290_F949621E50490887_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C(C)(CNC2)C" | 21 | "6269CE3201B8511C" |
"69212296AB08D3EA_114ABE5A8BFD33E6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C3CCCOC23" | 21 | "6269CE3201B8511C" |
"D3EDF8A28AD92665_3B8BF3F0C823A234_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNCC[C@H]2N" | 21 | "6269CE3201B8511C" |
"ADCF5415EED7CA11_C25F435AC45F6C11_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCNC[C@H]2N" | 21 | "6269CE3201B8511C" |
"244346618F0A6562_9BAF7B27E7F17F23_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(NC)C(F)F" | 21 | "6269CE3201B8511C" |
"B40E6F0F40C2A381_69D6037302E21D40_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(Br)SC(=N2)C" | 21 | "6269CE3201B8511C" |
"C1B2C6D9E75FD400_6BA62AF9EE303DFC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN(C(OC)=O)C" | 21 | "6269CE3201B8511C" |
"5E4FA28C4D800AB7_44230591AB02B12B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCSC2=NC=C[NH]2" | 21 | "6269CE3201B8511C" |
"14C0BCF92F7D2512_A9D55EAF5C24235B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(Cl)S2" | 21 | "6269CE3201B8511C" |
"352D2792E216D96A_87A2C3FFD307A92B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CN)(CN)CN" | 21 | "6269CE3201B8511C" |
"E8DD04D2682AE47B_8DE9E3F7F9AA0EA7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CBr)(CBr)CBr" | 21 | "6269CE3201B8511C" |
"68E7CC974E57F3B7_242A3BAFA41F2CF2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN(CCNC)C" | 21 | "6269CE3201B8511C" |
"D9CF0B212243DC85_528FDBE358760FDF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOCC(F)(F)F" | 21 | "6269CE3201B8511C" |
"47A7B97FBAA159BD_A80CB92146E4E114_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)Br" | 21 | "6269CE3201B8511C" |
"ECF8618B479C3F53_A3534FCC0D1C8CBF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC=C2)Br" | 21 | "6269CE3201B8511C" |
"A65081D1C269ECF6_5F0D08CAF74C5E47_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H](OC)CN2" | 21 | "6269CE3201B8511C" |
"70882C33099E7965_F33D51961392C1BD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CNCCC2C" | 21 | "6269CE3201B8511C" |
"02044F791BD39137_4A2C080749472CA5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC[S](=O)(=O)O" | 21 | "6269CE3201B8511C" |
"D067C5953329EC06_E14857759B06AB48_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCN(C)C" | 21 | "6269CE3201B8511C" |
"3F2DAD0A3EF09176_F530A64D498EFF6F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([N]2C)S" | 21 | "6269CE3201B8511C" |
"F339A71D8A30AB9E_0AB976471510ED7B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)CN" | 21 | "6269CE3201B8511C" |
"3AB26E38E2222C08_83941E3FA9D75C36_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C)C" | 21 | "6269CE3201B8511C" |
"608EA65E3A68C202_D56D83300B12E792_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(CC)(N)CC" | 21 | "6269CE3201B8511C" |
"BA1953DC2A87CF0C_25EC74105BEBA904_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(F)C2" | 21 | "6269CE3201B8511C" |
"086E7F6EAB38F6E7_43C4DE5DB1AAE4D8_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CC=C2" | 21 | "6269CE3201B8511C" |
"F74C01AFC98C9534_85837CF89234E595_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC(C)(C)C#N" | 21 | "6269CE3201B8511C" |
"EFB872F7449E8F19_F5409C5BDFF40955_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCC(C)N" | 21 | "6269CE3201B8511C" |
"1AA9CC5BEC235EA2_FAB9AADC045826BF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2COCCN2C" | 21 | "6269CE3201B8511C" |
"93E45E5327143D31_165105BCA47EAB8F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)CC(F)F" | 21 | "6269CE3201B8511C" |
"139F9F41C8517D81_2729BE5D33257190_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCOCCC(O)=O" | 21 | "6269CE3201B8511C" |
"5386066A388B85AF_7461A0A10AD8BB3E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CSC=N2" | 21 | "6269CE3201B8511C" |
"D6F2F402AB80CB4C_606452A0B49DE2C5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN2C" | 21 | "6269CE3201B8511C" |
"D0EE56F278B47EC7_D7D6CD3502A500D7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H](C(SC)(C)C)N" | 21 | "6269CE3201B8511C" |
"1409E5D611EA1F7A_E106F6DC27054934_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N(CC)CC)C" | 21 | "6269CE3201B8511C" |
"4046A73F4DE8AA04_FA3FC92A61B04537_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@H](N)CC2" | 21 | "6269CE3201B8511C" |
"4732C95C0137E386_91F7D9B45652C147_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)CC" | 21 | "6269CE3201B8511C" |
"B8BB382DEBAE3B46_B783741410AD065C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)C=C2" | 21 | "6269CE3201B8511C" |
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