product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1810462E087B1525_0CD90FA4CD26A645_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(O2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"59D0383D85602FD4_D6783C4498F06DC2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"27B55BC47E54EFCA_F473A97F6E2AE49C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N2CCNC2=O" | 21 | "09EE7350571D175E" |
"A741614B687E361E_1FD0CBE121C0C38E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2Cl)F)Cl" | 21 | "09EE7350571D175E" |
"F3E20F84DA1C1C4D_61A95D7980484C74_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CON=C2C(F)(F)F" | 21 | "09EE7350571D175E" |
"D57EDB02AB4F91D9_502E156BC7B5BB7C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=NOC(=C2)N" | 21 | "09EE7350571D175E" |
"89751E29DC57F992_3F7C32E2A2D93274_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCCC2" | 21 | "09EE7350571D175E" |
"39B09A57679D921B_67DD09290C1C4536_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC(=NO2)CC" | 21 | "09EE7350571D175E" |
"3846ABE19295DDCF_7951F32730B562C7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=NC(=N2)OC" | 21 | "09EE7350571D175E" |
"1875318520B993D5_B370065214A047D0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C2CCC2)C3CCC3" | 21 | "09EE7350571D175E" |
"7581D1AF4E664BA8_5AC9E6141AF4122E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)CNC2=O" | 21 | "09EE7350571D175E" |
"52785760F7A58DC0_83DFBA3B45E4BC7D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CCCN)N=N2" | 21 | "09EE7350571D175E" |
"973BCC6E1C7817FC_72AA4330AE51760D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)C#N)F" | 21 | "09EE7350571D175E" |
"CAD2B295901678DD_09BD1712B99250D9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCCOC2=C3" | 21 | "09EE7350571D175E" |
"125CE5A30E43F37D_FE61549B8E30A180_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)CN2CCCCC2" | 21 | "09EE7350571D175E" |
"B777970335A1A941_1955144EE45B501F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC(C)=C2C(=NC(=C2C)C)C" | 21 | "09EE7350571D175E" |
"AFD40A7D873FCB29_CD0B6D836BD96340_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)N=CC=C2" | 21 | "09EE7350571D175E" |
"3F53E9976AA92C2F_DDA6D6F7FECF6776_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(OCC)=O)CCC2" | 21 | "09EE7350571D175E" |
"3BD246D7BB968644_0BDE772A0CCAE57E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(CCC)O2)C" | 21 | "09EE7350571D175E" |
"1FE2B80E9EE705DE_9C6D14DE22036E6B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN(CC)CC)(C)C" | 21 | "09EE7350571D175E" |
"862CA7D3BE552EBA_55F25787246FE092_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N(C)C)[N]2C" | 21 | "09EE7350571D175E" |
"1B04F2595D79771F_80623F24674029C9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2C(F)F" | 21 | "09EE7350571D175E" |
"6883986EE4771752_3FD4613AABBA3F7E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2[N](CCNC2)N=N3" | 21 | "09EE7350571D175E" |
"FC493746C159BF99_9A0FFC520F58C50D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(C(C)C)N)CCC2" | 21 | "09EE7350571D175E" |
"CB00D09DDD3F3044_786B8079C2756F9C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(COC)C=C2" | 21 | "09EE7350571D175E" |
"FFAE0356239CEA66_0F055F439E045714_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=C2)S3" | 21 | "09EE7350571D175E" |
"63F2536E11CCBDAC_1EA981715C740776_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2C3=C(NC2)C=CC=C3" | 21 | "09EE7350571D175E" |
"D15550C62408F67C_3B0C4CE5AE1BDF6A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C(C)C)O2)C" | 21 | "09EE7350571D175E" |
"67378DF9EEE913A7_158E5FE5A385E79E_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C(C)(C)C)[NH]2" | 21 | "09EE7350571D175E" |
"45420B5D9F7618AD_74152AC0F550705C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCC2CN" | 21 | "09EE7350571D175E" |
"98698A374EB983EE_BAE985B261B25CD2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=CC=C[N]2N=C3" | 21 | "09EE7350571D175E" |
"4785135E207DA450_72D7E29D9BD2B690_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=CC(=C2)N" | 21 | "09EE7350571D175E" |
"04C81F9256F5FB07_764B528C5132A922_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CC2CCCCC2O3" | 21 | "09EE7350571D175E" |
"A305C5E7BEA29F3C_6445ECB914948CF3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCC(N)C2" | 21 | "09EE7350571D175E" |
"03686EC62053136D_97D69D4CD33B4B77_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CN(C(C)C)C(C2)=O" | 21 | "09EE7350571D175E" |
"B70F447F74C13044_53497B162865DB7C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](CC(C)C)C=C2" | 21 | "09EE7350571D175E" |
"287BAC30962D41C7_EFE7FA31A7802FE2_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[N]2C(C)C)N" | 21 | "09EE7350571D175E" |
"F5B5C82FE35AEFAD_6961E536EC9EE651_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CC(=N2)[N](=O)=O" | 21 | "09EE7350571D175E" |
"9298A748266954C5_EF7BB74FA9AC71B1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)C#N)Br" | 21 | "09EE7350571D175E" |
"A77A6824A707C873_B29E6D5FE94639D0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)CC(F)F" | 21 | "09EE7350571D175E" |
"1A6F13FF8B0C554D_4F95EAB34D68B638_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CCOCC2" | 21 | "09EE7350571D175E" |
"C259110376B8D96D_6444F82C9A9BD345_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CSC3=C2C=CC=C3" | 21 | "09EE7350571D175E" |
"9E8EE395D35EC96E_505AA63ED58DAAA0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2Cl)Cl" | 21 | "09EE7350571D175E" |
"6A3E288CCB54B4B2_6717C26EF545C016_6031_DP" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2C(CCNC2)=O" | 21 | "09EE7350571D175E" |
"05ECB3B356E5802D_8E2F2372A479D6AC_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)C)CCCNC2" | 21 | "09EE7350571D175E" |
"7617A81C077F23A7_A44C189C4602B659_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C#CI" | 21 | "09EE7350571D175E" |
"21E94B2094DB4B0E_F6E5F349EA6AA0C7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CN=CC=C2" | 21 | "09EE7350571D175E" |
"A754C34A6C87554D_E925CE597736FE50_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CC)NCC(F)(F)F" | 21 | "09EE7350571D175E" |
"8475DA4FAA6C8450_33973E1EE04F66A3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(NC)C2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"1D01D5AB1ED849D4_C10863D3606ED40A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=CC=C2)F" | 21 | "09EE7350571D175E" |
"4703016BD2F0F121_6DCD57C62DFBCE4B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CC2CCC(N2C)C3" | 21 | "09EE7350571D175E" |
"3766906EA958EC5A_1B981007E7289706_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C(=C2)F)Cl)Cl" | 21 | "09EE7350571D175E" |
"884C874DC97A95A6_344C65BED0A3F1AE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=NN=C(C=C2)Cl" | 21 | "09EE7350571D175E" |
"2F5BF83E5F5B10EF_0FECA2A4A27F48E0_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Cl)Cl)Cl" | 21 | "09EE7350571D175E" |
"7E394ED346C6B328_D2CCEE462572B14C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCN2CC(F)F" | 21 | "09EE7350571D175E" |
"4EE6BE21948CE018_37D0570EFAA97AAF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC2=CN(C)C(=CC2=O)CN" | 21 | "09EE7350571D175E" |
"7591A4539D9036ED_AB308D57BFA9B6C1_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(C(=CO2)OC)=O" | 21 | "09EE7350571D175E" |
"87C93A75216515B6_5AF054DB8609CBF5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3COCC[N]23" | 21 | "09EE7350571D175E" |
"D9AEFAB8012D9AA2_1FEDC2D90C287B88_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OC[C]3(CN)C[C]2(C[CH2]C2)C3" | 21 | "09EE7350571D175E" |
"309642152D40054A_40CCF6E383244888_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC=CC2=C(N)C=CC=C2" | 21 | "09EE7350571D175E" |
"DAC8849F71551CD9_AC9187ABA2E39BA7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)C=CC=C2F" | 21 | "09EE7350571D175E" |
"FCCEB04A314D06A8_F15C1B4E8D2FF86B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C(F)F" | 21 | "09EE7350571D175E" |
"DF0FAC6095E33E37_9A13C165D4647F34_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCOCC2" | 21 | "09EE7350571D175E" |
"47B51115ADA6D279_CB1B2045E80997F9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2CCCCC2" | 21 | "09EE7350571D175E" |
"D16C34A6CB7F26D7_7A99EEA18EA64098_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=CN=C2)Br" | 21 | "09EE7350571D175E" |
"377AA56557CA3F3A_F7C13DA9F868A43C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(OC)=O)[NH]2" | 21 | "09EE7350571D175E" |
"191C1E4F9E15D61E_EDAE6F9338BCFA9B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2[C@@H](CNC[C@@H]2C)C" | 21 | "09EE7350571D175E" |
"FAC0F052929B3C7D_F06B932F68CBC3A6_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(C(C(C)C)N)C(C)C" | 21 | "09EE7350571D175E" |
"C362DED13EB3E2DE_A2EC8A22FADF8A4C_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCSCC(OC(C)C)=O" | 21 | "09EE7350571D175E" |
"60F1C037981C7AFA_EEC8ED8A2BE84AD5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OC=C3" | 21 | "09EE7350571D175E" |
"FE74DEDB06EB560E_ADAB0634D5C097DE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"520D6060C4034ABB_4F3D0B4055212CD3_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C)(C)C)O2" | 21 | "09EE7350571D175E" |
"96E2B93653A43C62_9563F81272B59408_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(S2)C(F)(F)F" | 21 | "09EE7350571D175E" |
"06056527C26C63CC_9AA44323E405E0A8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)N=[N]#N" | 21 | "09EE7350571D175E" |
"49586EAC648F3A5C_39106769926CD487_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)OC" | 21 | "09EE7350571D175E" |
"89751E29DC57F992_E153D763BD918840_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCCC2" | 21 | "09EE7350571D175E" |
"887C9536E313D50A_2A0ACA898489FE6B_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)F" | 21 | "09EE7350571D175E" |
"1D383B21A84E52F6_1403AB303B3076B5_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C=CC=C3" | 21 | "09EE7350571D175E" |
"8685E4D9DB590968_CE9D8913960FEDEE_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(N)C=C2)N" | 21 | "09EE7350571D175E" |
"23F3D2F35947986D_E204243AF27677EF_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C(C)=O)C2" | 21 | "09EE7350571D175E" |
"30E984B098DD9D28_8556876F5EB4415F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCNC2=NC=CC=C2" | 21 | "09EE7350571D175E" |
"6524F759E7B5C329_A473A3B2D8E143C9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C(C)=O" | 21 | "09EE7350571D175E" |
"094C16099843122D_8AB2FD473AA17528_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCNCC2CC=CCC2" | 21 | "09EE7350571D175E" |
"810BB37665D24F9F_8F3C078851303344_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)C)CCCN2" | 21 | "09EE7350571D175E" |
"7D83501A379455E0_5AD1586D31F6047A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3CC3" | 21 | "09EE7350571D175E" |
"BBDE848EE79734AD_709835E6D3E34C42_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCC2=O" | 21 | "09EE7350571D175E" |
"F74F3A34B5F73C92_6C9879E8007AFE1A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CCN)C=C2" | 21 | "09EE7350571D175E" |
"3FB5A4FBB36B95D9_D4C90C2A8A4D2BE7_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCN2)CC3" | 21 | "09EE7350571D175E" |
"614C0C914AFFB538_F95BB86A54C9024F_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2C(C=CC(=C2)Br)=O" | 21 | "09EE7350571D175E" |
"D581A41CAB37C336_2A438A695B8404EA_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)COC3" | 21 | "09EE7350571D175E" |
"81829605AB1E6A3E_966BF18DFDB843D9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(N)C(=C2)C#N" | 21 | "09EE7350571D175E" |
"9F08DBA50C985748_CEFABC582F06B616_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3[N]2CCNC3" | 21 | "09EE7350571D175E" |
"5D944653D5D87898_9EA12E666C59BDC9_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OCC3" | 21 | "09EE7350571D175E" |
"20E8B6900367FDE6_2D24B3E34BCA243A_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=C(C=C2)F" | 21 | "09EE7350571D175E" |
"1C8922FB9292954B_599D316AE0CE6028_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC=CC=C2" | 21 | "09EE7350571D175E" |
"E5C75188FA79F6E8_CE0A4D99CBA897C8_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)C=CC=C2" | 21 | "09EE7350571D175E" |
"31737D932DF1CCE4_F19133AA1B7C6640_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2(OC(C)C)CCOC2" | 21 | "09EE7350571D175E" |
"11A8CE7821B8B081_19FCD4209E6AC25D_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCC2CN" | 21 | "09EE7350571D175E" |
"1F31099D2FBFB8B3_7E3A92DE0A072423_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2F)F" | 21 | "09EE7350571D175E" |
"FB4F9742AAC3EABA_3B00F0D7244F3633_6031_UN" | "CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)C=CC2=O" | 21 | "09EE7350571D175E" |
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