product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"4AE7929F254D929C_22CECCA62CD33FE4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CNC[C@H]2C3" | 21 | "79446391EAEAB890" |
"686AF0190749CE87_BB0919A47F352381_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[CH]2CC[C](=[CH2])CC2" | 21 | "79446391EAEAB890" |
"D9232339098D4435_00603FA51E43C1F4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCCO2" | 21 | "79446391EAEAB890" |
"2366C9EDD7BAD749_D3F256C81E51A520_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)(F)F)CC2" | 21 | "79446391EAEAB890" |
"3D0A13636A4FB7E7_13539F1189A71530_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCCO2" | 21 | "79446391EAEAB890" |
"B3865323445A6171_86A7A740112DDE13_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)F" | 21 | "79446391EAEAB890" |
"E01CE25EFC549C7F_506FFE601E6E56F6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C(NN=C2)=O)Cl" | 21 | "79446391EAEAB890" |
"7FDB39FC1F6F46BD_684DAA3535078B44_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CS2)Br" | 21 | "79446391EAEAB890" |
"ED88D6FD602675C6_9F6876D97FF78826_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)CCO3" | 21 | "79446391EAEAB890" |
"65D32A63AE92ACA6_51EB3D4102ABA309_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCNCC2" | 21 | "79446391EAEAB890" |
"BA313C7C730E7F69_D05923AAF4F80997_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCC(N2)C3" | 21 | "79446391EAEAB890" |
"01BD119C28EF0CEF_264435BF5917EB71_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=N[NH]C=N2" | 21 | "79446391EAEAB890" |
"DCA038A21620A152_CBFDA2DF07FF375B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)(C)C2)C" | 21 | "79446391EAEAB890" |
"8411320C380C20B1_84DBA77C94698C1E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)C[S](=O)(=O)C2" | 21 | "79446391EAEAB890" |
"D698A67E3C192AC2_2E58036AE006CA7F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([N]2C)Br" | 21 | "79446391EAEAB890" |
"1E9334B6899EA91A_A97161A3C8C9988C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C[N]2C)C" | 21 | "79446391EAEAB890" |
"BBAC1A69A89BF7FD_48C11786CB77C359_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H]2C(F)(F)F" | 21 | "79446391EAEAB890" |
"65A7258EB6CDA76A_2B8275E06CF4B0EB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](OC)CN2" | 21 | "79446391EAEAB890" |
"C39BDF44F5CD9688_CFB830990C930476_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCNC2" | 21 | "79446391EAEAB890" |
"7D5AA8CAEA45ACA5_CEA57B995C371164_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCC#N" | 21 | "79446391EAEAB890" |
"18451F290324CD9C_B4523A28FD4215B1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC=C2N" | 21 | "79446391EAEAB890" |
"7F59F4029C357456_3A9F471906ABA341_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC2=COC=C(Br)C2=O" | 21 | "79446391EAEAB890" |
"6812897F350DEBEB_B56CB7B233646755_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CN)[NH]2" | 21 | "79446391EAEAB890" |
"64A317965B55983A_FD89536B6A922DA3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(N)S2" | 21 | "79446391EAEAB890" |
"536A50BEA68DCF97_5527D51EEB0933E8_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(CN2)(F)F" | 21 | "79446391EAEAB890" |
"64070DEC82CF4717_3C1F6F4877094502_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCNC2" | 21 | "79446391EAEAB890" |
"B338239FAC3758AF_3314754725B9B724_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)F" | 21 | "79446391EAEAB890" |
"0336DA73DD3E0342_B17118BD2E4AD8BD_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)CCN" | 21 | "79446391EAEAB890" |
"E48A06AB39B7C37C_425E299FB0DFD9E1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)NC2CC2" | 21 | "79446391EAEAB890" |
"F65743E1C4AE6A32_796263E1431BBBE0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)C3" | 21 | "79446391EAEAB890" |
"1BC518FBD8E9105A_CE4793F08CED8844_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CN=C2)F" | 21 | "79446391EAEAB890" |
"3A77EE68FBD08876_6027286EA63841D1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCOC(C)C" | 21 | "79446391EAEAB890" |
"725E0684C16F0F97_BEF3FC818B371CDE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[N]2C)Br" | 21 | "79446391EAEAB890" |
"15CFE443F9B68C7F_6C8906C7DE300B1E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2COC2" | 21 | "79446391EAEAB890" |
"65D32A63AE92ACA6_10DE1959BCDF4E30_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCNCC2" | 21 | "79446391EAEAB890" |
"4CB4E39F512958D5_945FDEE839E8EBE4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCOCC2" | 21 | "79446391EAEAB890" |
"618871A2165C594D_F13210201F1257B5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC2CC2" | 21 | "79446391EAEAB890" |
"A768F3176183003B_BC0BC91CB555704E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)NC2" | 21 | "79446391EAEAB890" |
"F749B21D80AD9D5B_030F046177A3810C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCC#C" | 21 | "79446391EAEAB890" |
"E3508A21C1AD1467_BB38F96ECFA90124_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(Cl)S2" | 21 | "79446391EAEAB890" |
"B610849B6EA3836D_F30EB79EB2B7AF58_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(C)C)C2" | 21 | "79446391EAEAB890" |
"8135DB925AB5EE00_34970ED2BD0691B4_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CN)C=CS2" | 21 | "79446391EAEAB890" |
"9F4DFA0C7A5E5977_916C7202F5026FEE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCCO2" | 21 | "79446391EAEAB890" |
"58EE38F0FC033371_4B7A180BF6D242D3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCN2CC" | 21 | "79446391EAEAB890" |
"6132FDE2E85F29C3_E139A8FC173CCE6D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[S](F)(F)(F)(F)F" | 21 | "79446391EAEAB890" |
"64070DEC82CF4717_E685BCB9C5D330A7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCNC2" | 21 | "79446391EAEAB890" |
"DF2392B2CC68D854_04AAD4C7659997DC_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC(F)(F)C2" | 21 | "79446391EAEAB890" |
"CD828022E1A07E04_3AC648858D8F801A_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)C" | 21 | "79446391EAEAB890" |
"3FD8AC066794AD06_F4A34289DE2C811F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)CC" | 21 | "79446391EAEAB890" |
"9FFAE2BC8C06CD2A_FB7AACAC9DEE51AF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCC2" | 21 | "79446391EAEAB890" |
"6842380EE6DA4586_B8B5F2A2F8003837_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C)CCC[C@H]2N" | 21 | "79446391EAEAB890" |
"985C4A459693B0B3_FF1FD028C7106002_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C=C2" | 21 | "79446391EAEAB890" |
"6B04970FBAEA95D3_701FB8207B897E2C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)(C)CN" | 21 | "79446391EAEAB890" |
"793B2C82EFB6BB23_4696A278BFBBBC12_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCC2" | 21 | "79446391EAEAB890" |
"6ECBB391DA9EE334_A2BE6929456E2FF9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](NC)CC(C)C" | 21 | "79446391EAEAB890" |
"7C3FC4C14D9BF638_BB6B5E831C5BF0C4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C2)CCl" | 21 | "79446391EAEAB890" |
"347AE72C0FBBB292_1AA92DF9B25A7A76_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CS2)C#N" | 21 | "79446391EAEAB890" |
"6771243458520D23_E9F5D8774C31F773_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C(=C2)N" | 21 | "79446391EAEAB890" |
"CF7985B07AB32BE3_B0212DF390D3DBCB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC=C2" | 21 | "79446391EAEAB890" |
"4A75131D9C48D796_38B086DC3764D3C6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)CC" | 21 | "79446391EAEAB890" |
"FD5E4088FEB12BF4_993FD8910AD2D446_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC=CCCCCC" | 21 | "79446391EAEAB890" |
"E5DA680E24CB83EE_5BBA4D6D1446E88D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC(C)C" | 21 | "79446391EAEAB890" |
"E561C19B0E6EA1ED_C70F176976281237_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)ON=C2Br" | 21 | "79446391EAEAB890" |
"CCC32E917F8A9615_1D2B6D7521E308FD_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NC(OC2)(C)C" | 21 | "79446391EAEAB890" |
"2D86BEAE85C9347C_33D90328B7A77F78_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2NC(OC2)(C)C" | 21 | "79446391EAEAB890" |
"FEBE37F659B9D881_35BF3499D9C5B84F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)C(C)C" | 21 | "79446391EAEAB890" |
"059093E8BF1B0EB2_1F9BA860FE8A055E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCCN(C)C" | 21 | "79446391EAEAB890" |
"DB6495CCBA145F91_ABCAD414DA711228_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(OCC)=O)N" | 21 | "79446391EAEAB890" |
"715E1CCAE43DC428_F03523B71D3D041B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(Br)S2)Br" | 21 | "79446391EAEAB890" |
"893AD5BF502F8DD1_BE20FD0BB19B573C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](C)OCC2" | 21 | "79446391EAEAB890" |
"ADD1702FCDDA8F50_B775605168539B61_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(CC)C)C" | 21 | "79446391EAEAB890" |
"8D9469DDC6AE5C74_79BFC3AF2998FF21_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCSC(C(C)C)=O" | 21 | "79446391EAEAB890" |
"85D5704B91112135_E8B6931B2DD2423C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCSCC(OC)=O" | 21 | "79446391EAEAB890" |
"F4140A9DB974157E_B43CF38CC21F7AAB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(CI)C2" | 21 | "79446391EAEAB890" |
"1802396287615194_169BC11431E9FE56_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(C)N(C)C" | 21 | "79446391EAEAB890" |
"725C7A76350221B9_129F8C236CEE4B43_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCSCC(F)(F)F" | 21 | "79446391EAEAB890" |
"63A6E018D300B172_8140706417FC0C95_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)[N]2C=CN=N2" | 21 | "79446391EAEAB890" |
"67263C32A05D703F_3B54EFD63DDE498F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOC)CC2" | 21 | "79446391EAEAB890" |
"1B6695842F849E1D_A612BE8D55E8D0C3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C(F)(F)F" | 21 | "79446391EAEAB890" |
"DF2392B2CC68D854_20A31CA88966BDB6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC(C2)(F)F" | 21 | "79446391EAEAB890" |
"AA08717C167E9FA8_DFD11BA891CF9ECF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H]3CC[C@H](C2)N3" | 21 | "79446391EAEAB890" |
"5579915666242F6D_687640CB49C19053_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC(C)(CN2)C" | 21 | "79446391EAEAB890" |
"3270F9B8FAC817C9_41C5F0D507ED14E6_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCN2)CCl" | 21 | "79446391EAEAB890" |
"967CE7010E93E971_775C55E09A9B6159_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CC2F)C3" | 21 | "79446391EAEAB890" |
"5087BB90DA027107_2FC31673CDA619F9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]3C[C@@H]2C=C3" | 21 | "79446391EAEAB890" |
"0DFAF803F09CFCF7_C9A0E60D228D6705_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(CN)C2" | 21 | "79446391EAEAB890" |
"F1240417B2B1B021_83CCC44BC1BCBC88_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2OC2C3" | 21 | "79446391EAEAB890" |
"FB01D3A0517F61F4_E992049E7BEEDD3F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(Br)C=N2" | 21 | "79446391EAEAB890" |
"A5339763EA616B1A_20E44A5E555888D0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC=CCC2" | 21 | "79446391EAEAB890" |
"181146D48C74015E_F6CD7F5BC8A09D51_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2OCCC2C" | 21 | "79446391EAEAB890" |
"BC028295479C3782_38DA277F9314CCB6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=N2)Cl" | 21 | "79446391EAEAB890" |
"734351D3D64E5823_08E619F30609A28E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2N(C)CCOC2" | 21 | "79446391EAEAB890" |
"B2BE0D145A0A5B90_D278711D90037354_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)CO3" | 21 | "79446391EAEAB890" |
"CDDF5E22A5669633_E8D0AD383239F71F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)F" | 21 | "79446391EAEAB890" |
"B94FA781EC5BB01F_EE6D240A44BA3165_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC=CS2" | 21 | "79446391EAEAB890" |
"0C7AE996642DC0FF_37A3CED41EB04F46_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC(=C)Br" | 21 | "79446391EAEAB890" |
"4529DD8DC7609E0E_E26F388BF3116594_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)SC" | 21 | "79446391EAEAB890" |
"14849B76E09D33B9_0A244BB0E6678AD3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCOCC2" | 21 | "79446391EAEAB890" |
"1A227C000ED39A11_628049017208DE3C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C3OCCOC23" | 21 | "79446391EAEAB890" |
"82D780A8346BAA61_2AC3B4EFBC27B48E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2C" | 21 | "79446391EAEAB890" |
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