product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"596755A94832939F_0BC04672F9AFC492_6031_UN" | "COC(=O)NCCC(=O)OCC1(C(C(C)C)N)CCCC1" | 21 | "E07D3189366F383E" |
"EE669AB760AA4C02_AB539730A90D5CB5_6031_UN" | "COC(=O)NCCC(=O)OCC(CN)C1=CC=C(C=C1)F" | 21 | "E07D3189366F383E" |
"1E518E3D59B41DCD_B91D8CB3F4CACD38_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=CC=C1)C(F)(F)F" | 21 | "E07D3189366F383E" |
"9FEC246395511224_59460206DE2BD6C1_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC2=C(N=C1)C=CC=C2" | 21 | "E07D3189366F383E" |
"22A4CE1B828F318B_B062C72F10B8B50C_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(C(OC)=O)O1)C" | 21 | "E07D3189366F383E" |
"B46B4AEE385FE210_58659AC42BAEEF88_6031_UN" | "COC(=O)NCCC(=O)OCC1(CNC1)C2=CC=CC=C2" | 21 | "E07D3189366F383E" |
"DEF0F5B240B33615_7D0481A939B58E3F_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=C(C(=C1F)F)F)Br" | 21 | "E07D3189366F383E" |
"131FFD3A4DBDD0FF_95F5D9DB14372A6E_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC=C(C(C)(C)C)C=C1" | 21 | "E07D3189366F383E" |
"9F7DEAFDD1C0C748_DCC0DA0137ABB47A_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=C(C=C1)N=[N]#N)F" | 21 | "E07D3189366F383E" |
"E33992043ED98C60_87ACA57440625F6E_6031_UN" | "COC(=O)NCCC(=O)OCC1(C(C(C)C)N)CC=CC1" | 21 | "E07D3189366F383E" |
"BA7167F455EADA74_3FA9A9767ED81F6D_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(N=C(SC)N=C1Cl)Cl" | 21 | "E07D3189366F383E" |
"3BF53B5A4AA22D4C_9C43DA6996458092_6031_UN" | "COC(=O)NCCC(=O)OCCOCC1=CC=C(N)C=C1" | 21 | "E07D3189366F383E" |
"14F237D19BC80893_2346A7329D7376F2_6031_UN" | "COC(=O)NCCC(=O)OCC2=CC1=C(C=CC(=C1)F)[NH]2" | 21 | "E07D3189366F383E" |
"29A8056252B3AE32_8F57CA1FCF030641_6031_UN" | "COC(=O)NCCC(=O)OCCNC1=CC(=C(C=C1)F)F" | 21 | "E07D3189366F383E" |
"DBB9582A4FFC44B0_0CD072F1A528D279_6031_UN" | "COC(=O)NCCC(=O)OC[C@]1(C)C[C@H]1C2=CC=CC=C2" | 21 | "E07D3189366F383E" |
"1BB10EFD3780FF98_84AF23364AFD78D4_6031_UN" | "COC(=O)NCCC(=O)OCCC1=NOC2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"E9B9CC003F6CAAC5_DEEFAA9C4F51D313_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=C(OCC)C=C1)C" | 21 | "E07D3189366F383E" |
"F9F44EAC0D6A961E_BF5E35B895344078_6031_DP" | "COC(=O)NCCC(=O)OCC1=CC=CC2=C1CNCC2" | 21 | "E07D3189366F383E" |
"84D752D2EA9D43A9_53E2525DCFC841DC_6031_UN" | "COC(=O)NCCC(=O)OCC(=CC1CCC(C)CC1)C" | 21 | "E07D3189366F383E" |
"C6939B8611D89C44_8D8BB5B6D9245783_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(OCC)C=CC(=N1)C" | 21 | "E07D3189366F383E" |
"B9280A2ECE81EE23_C5E683E9ED3FFF06_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H]1CCCN[C@@H]1C(F)(F)F" | 21 | "E07D3189366F383E" |
"097500ACF2CA5A0D_FFC991B54FAD745B_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C)C(=N[NH]1)C(F)(F)F" | 21 | "E07D3189366F383E" |
"C93CA0BD31B38A92_572D332E7933DED7_6031_UN" | "COC(=O)NCCC(=O)OCCC(N)C1=C(C=CC=C1)F" | 21 | "E07D3189366F383E" |
"F7309FDAF5B06B67_787A3D4939100ED2_6031_UN" | "COC(=O)NCCC(=O)OCCOCC1=CC(=CC=C1)F" | 21 | "E07D3189366F383E" |
"698B60011588F6DE_B1843C991AF6FCAB_6031_UN" | "COC(=O)NCCC(=O)OCCC1=NSC2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"3F6BF4D96BD2EA7E_F3865DECFAD4BFB7_6031_UN" | "COC(=O)NCCC(=O)OCCCC1=C(C=CC=C1F)F" | 21 | "E07D3189366F383E" |
"ABCDB374EBCF677D_395985CD2678CC15_6031_UN" | "COC(=O)NCCC(=O)OCC1CN(C(C)(C)C)C(C1)=O" | 21 | "E07D3189366F383E" |
"EFBDE241B05D0EBB_46071E5385DA19DE_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C2=C(O1)C=CC=C2)Br" | 21 | "E07D3189366F383E" |
"A04B18FC94F6BDC1_CFEDEA713470661C_6031_UN" | "COC(=O)NCCC(=O)OCC(C1CC(OC)CCC1)N" | 21 | "E07D3189366F383E" |
"C240DE53CD65BE9B_7D96703D1AFCDB1B_6031_UN" | "COC(=O)NCCC(=O)OCC(F)(F)CN1CCNCC1" | 21 | "E07D3189366F383E" |
"8802F13F78A7D76A_707D3D1AA6872343_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=CC=C1)C(F)(F)F" | 21 | "E07D3189366F383E" |
"3A6737B5155223C8_E2B881F5314F6031_6031_UN" | "COC(=O)NCCC(=O)OCC(C1=CSC(=N1)C(C)C)N" | 21 | "E07D3189366F383E" |
"6F03E165C84924F0_EF809CEDA4AC9A18_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C)OC(=C1)C(OC)=O" | 21 | "E07D3189366F383E" |
"710A706CF654B23C_1B664238868F377F_6031_UN" | "COC(=O)NCCC(=O)OCC1=CN=C(N=C1)C(F)(F)F" | 21 | "E07D3189366F383E" |
"BF0FBA71F9D554A5_7E04C9331C38BBBE_6031_UN" | "COC(=O)NCCC(=O)OCCCC1(C)C(=NNC1=O)N" | 21 | "E07D3189366F383E" |
"7917D23C720AB5E4_81BDBA0851E55508_6031_UN" | "COC(=O)NCCC(=O)OCC2CCC1(CCCC1)CN2" | 21 | "E07D3189366F383E" |
"74CD12A2CF4DB034_F13D5BDBE65CA050_6031_UN" | "COC(=O)NCCC(=O)OCC(C1=CC=CC(=C1)OC)N" | 21 | "E07D3189366F383E" |
"5F46AE62E5CE06C3_023B2C9C828EF73E_6031_UN" | "COC(=O)NCCC(=O)OCC1CCCC(C1)C(F)(F)F" | 21 | "E07D3189366F383E" |
"BED434FF15832C29_F66AC33519E7D81F_6031_UN" | "COC(=O)NCCC(=O)OCCC1=N[N](C(C)(C)C)N=N1" | 21 | "E07D3189366F383E" |
"7C71CA030D88F2AF_86CEEFFA143D821D_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H](C1=CC=CC(=C1)OC)N" | 21 | "E07D3189366F383E" |
"997FEA0884693C49_48B53316C6DD325F_6031_UN" | "COC(=O)NCCC(=O)OCC2CCC1=NN=N[N]1CC2" | 21 | "E07D3189366F383E" |
"AE182311F72B7AE8_D7E22582394868FF_6031_UN" | "COC(=O)NCCC(=O)OCC(C[S](C)(=O)=O)(CN)CCl" | 21 | "E07D3189366F383E" |
"EB70E7A630085022_1E74BBF0AEA11E8E_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H]1C[C@H]1C2=CC=C(C=C2)F" | 21 | "E07D3189366F383E" |
"C6CA1B810A426B9B_2C437B16BDB8B465_6031_UN" | "COC(=O)NCCC(=O)OCCCOCCOCCOC" | 21 | "E07D3189366F383E" |
"0E565E03F432CE19_8B51EFE9BF944090_6031_UN" | "COC(=O)NCCC(=O)OCC(N)C1=C(C=C(C=C1)F)F" | 21 | "E07D3189366F383E" |
"E86DB0FDEBE42FC6_A8F4118EADDCAD1B_6031_UN" | "COC(=O)NCCC(=O)OCCC1CCC2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"E3C27AFC50484AFA_0B6B1EE8E9C46040_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC2=C(C=C1)OC(C)C2" | 21 | "E07D3189366F383E" |
"1A653003D309DBD7_9B6A1DAF1FF3CDB3_6031_UN" | "COC(=O)NCCC(=O)OCC1=CN=C(C(C)(C)C)N=C1" | 21 | "E07D3189366F383E" |
"E8FEEC6BC0323FB6_E3722831DC6F6B65_6031_UN" | "COC(=O)NCCC(=O)OCC1=CN=C(C(OC)=O)C=N1" | 21 | "E07D3189366F383E" |
"5EDCE7F66FDAE450_D3C8D93290D8385B_6031_UN" | "COC(=O)NCCC(=O)OCCC1=CC2=C(C=C1)OCC2" | 21 | "E07D3189366F383E" |
"D73FCE035B6BC9DC_E43F74361A7F98DB_6031_UN" | "COC(=O)NCCC(=O)OCC1=NN=C2CCOCC[N]12" | 21 | "E07D3189366F383E" |
"6D78360C16CE0EBF_EC24CD618B5AD1E3_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=C(SCC)C=C1)Br" | 21 | "E07D3189366F383E" |
"98C27603AC77B83E_41058DAC17696825_6031_UN" | "COC(=O)NCCC(=O)OCC#CC1=C(C(=CC=C1)F)F" | 21 | "E07D3189366F383E" |
"60B8BBD23BD0B52E_3CC36892286352E9_6031_UN" | "COC(=O)NCCC(=O)OCCCCC1=CC(=CC=C1)Cl" | 21 | "E07D3189366F383E" |
"04EA00803A5B6229_52ACF0870ADA3ADA_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H]2CC1=C(C=CC=C1)CO2" | 21 | "E07D3189366F383E" |
"8CD87D8E006977C3_DADDD7077FAE4C7E_6031_UN" | "COC(=O)NCCC(=O)OCC2CCC1(CCOCC1)O2" | 21 | "E07D3189366F383E" |
"683E8CAFA4EDC7BF_27F6CDD320A06B69_6031_UN" | "COC(=O)NCCC(=O)OCC(OC)C1=CC=C(C=C1)F" | 21 | "E07D3189366F383E" |
"CE9787F0D0798387_0EC661F979074296_6031_UN" | "COC(=O)NCCC(=O)OCC1CCN1C2CCCCC2" | 21 | "E07D3189366F383E" |
"5B7F5080CEB2E3F3_B425B2588670F673_6031_UN" | "COC(=O)NCCC(=O)OCC(N)C1=C(C(=CC=C1)Cl)Cl" | 21 | "E07D3189366F383E" |
"B30070061DC9A077_1B17F3796E306E7D_6031_UN" | "COC(=O)NCCC(=O)OCC2=N[N]1C=C(C=NC1=N2)Br" | 21 | "E07D3189366F383E" |
"6626AEAE552B073A_AEA5AEB2BC768923_6031_UN" | "COC(=O)NCCC(=O)OCCC1=CC2=C(C=C1)CCC2" | 21 | "E07D3189366F383E" |
"4305697CA9E91371_D6B6190897E67540_6031_UN" | "COC(=O)NCCC(=O)OCC1=CN=C2C=CC(=C[N]12)F" | 21 | "E07D3189366F383E" |
"2C51D61EAFF1735E_FACA8073286A495D_6031_UN" | "COC(=O)NCCC(=O)OCCC1=CC(=CC(=C1)OC)Cl" | 21 | "E07D3189366F383E" |
"7E6DA2270F25C296_C5B773C53AC684FA_6031_UN" | "COC(=O)NCCC(=O)OCC2CCC1(CCCCC1)O2" | 21 | "E07D3189366F383E" |
"645749D93BAD5A5C_FF941EDBD3F02E57_6031_UN" | "COC(=O)NCCC(=O)OCCOC1=C(C=C(C=C1)Br)Cl" | 21 | "E07D3189366F383E" |
"0AB57BB989E3735C_423DCA55C749157B_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=NO1)C(OCC)=O" | 21 | "E07D3189366F383E" |
"5CDBC7DA7ABE906B_5FCBF63939373FD3_6031_DP" | "COC(=O)NCCC(=O)OCC2=C[N](C1CCNC1)N=N2" | 21 | "E07D3189366F383E" |
"0475D2FB639EBBF9_4E2569EB5EEE5D83_6031_DP" | "COC(=O)NCCC(=O)OCC(N)(C)CC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"C47EF284B96D2E21_FE5C0E5FB402ABE1_6031_UN" | "COC(=O)NCCC(=O)OCC1OCCC2=C1C=CC=C2" | 21 | "E07D3189366F383E" |
"1F79AE010095AFE9_13DD866BD21D1567_6031_UN" | "COC(=O)NCCC(=O)OCC1CC2(CO1)CCNCC2" | 21 | "E07D3189366F383E" |
"83A4EA64CCF6DE36_0F08C5C46EF8DF6E_6031_UN" | "COC(=O)NCCC(=O)OCC1CC2(CO1)CCOCC2" | 21 | "E07D3189366F383E" |
"D6DD6F176597CF30_C94C121736A90693_6031_UN" | "COC(=O)NCCC(=O)OCC1=CSC(=N1)C2CCCO2" | 21 | "E07D3189366F383E" |
"A0F0FE3E790EB18C_501C5397E016C11E_6031_UN" | "COC(=O)NCCC(=O)OCCCCCN1CCNCC1" | 21 | "E07D3189366F383E" |
"BB1C7729A0A66B83_087441CA1555796A_6031_UN" | "COC(=O)NCCC(=O)OCC2=C1N=CC=CC1=CC=C2" | 21 | "E07D3189366F383E" |
"A85CB1FD0AFDCF50_7757A513F152BB00_6031_UN" | "COC(=O)NCCC(=O)OCCC1=CSC(=C1)C(OC)=O" | 21 | "E07D3189366F383E" |
"A6E660634309E717_0938695E5E4EDF35_6031_UN" | "COC(=O)NCCC(=O)OCCC2=CC1=C(C=CC=C1)[NH]2" | 21 | "E07D3189366F383E" |
"40701D4B0AC98F5E_EFC43D6B80A8D5B2_6031_UN" | "COC(=O)NCCC(=O)OCC(C)(N)C1=CC(=CC=C1)N" | 21 | "E07D3189366F383E" |
"1B514571384CFD43_BCF35005C5986B0F_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(OC)C(=C1)Br)Br" | 21 | "E07D3189366F383E" |
"B92D542A280152AD_C4B2A3B1A3D31371_6031_UN" | "COC(=O)NCCC(=O)OCC2(CC1CO1)CCOCC2" | 21 | "E07D3189366F383E" |
"FB415716DFE18EFB_AE90AF7809B55A88_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC2=C(C=C1)C=NC=C2" | 21 | "E07D3189366F383E" |
"061D17D9130FA907_C98EF376CBA32A71_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(SC)C(=C1)F)F" | 21 | "E07D3189366F383E" |
"4E74CBB757DD5C47_9F23398E7469F619_6031_UN" | "COC(=O)NCCC(=O)OCC(NC)C1=C(C=CC=C1)C" | 21 | "E07D3189366F383E" |
"9682B08E95BCF702_55E49C2464F7CCA4_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC(=CS1)C2OCCO2" | 21 | "E07D3189366F383E" |
"17C48E26E66EE248_5EB55E5CD45EF44F_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(N=CC(=C1)[N](=O)=O)Br" | 21 | "E07D3189366F383E" |
"40D63366B6E4EF72_3E5DDAF712D054DA_6031_DP" | "COC(=O)NCCC(=O)OC[C@@H]1CNC[C@H]1C2=CSC=C2" | 21 | "E07D3189366F383E" |
"4955BE6528CDF578_4F1D2410C425702F_6031_DP" | "COC(=O)NCCC(=O)OCC1(CN)COCC(C)(C)N1" | 21 | "E07D3189366F383E" |
"73F633B9B8B77E92_9E6B211EF5D223BA_6031_UN" | "COC(=O)NCCC(=O)OCC1=NOC2=C1C=CC(=C2)Cl" | 21 | "E07D3189366F383E" |
"05960E10CFCC7EDE_8F5D59F8E6FBC49A_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C([NH]1)C)C(OC)=O" | 21 | "E07D3189366F383E" |
"02BD40F4152C5152_5E4A4D35F1C19ABB_6031_UN" | "COC(=O)NCCC(=O)OCC1(CN(C)C)COCCN1" | 21 | "E07D3189366F383E" |
"AB372DAEC9E955EE_8CDD299FF6205F60_6031_UN" | "COC(=O)NCCC(=O)OCC1=NC(=C(N(C)C)O1)C#N" | 21 | "E07D3189366F383E" |
"010C0321D6B567F1_8936F861DC3CBEF3_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H]1C2=C([C@H](N)C1)C=CC=C2" | 21 | "E07D3189366F383E" |
"CF1E137932ED99AA_13BFF403F55BEACD_6031_UN" | "COC(=O)NCCC(=O)OCC1=NN=C([N]1C)C(F)(F)F" | 21 | "E07D3189366F383E" |
"D46BD3D9AF5C8DD4_90909133C2F1BE34_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC=CC(=C1OC)OC" | 21 | "E07D3189366F383E" |
"A3CA657CF2BBB6AD_8E15D8F6122DAC81_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC(=C(C(=C1)C)CN)C" | 21 | "E07D3189366F383E" |
"1C18FFF1CC5EA8F1_1A3826D23782CAEF_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C=CC(=C1)OC)OC" | 21 | "E07D3189366F383E" |
"C58589F045A08BAD_326A05A595C56844_6031_UN" | "COC(=O)NCCC(=O)OC[C@H](N)CCC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"6513254272F0A101_96F7CA2D2BA8D955_6031_UN" | "COC(=O)NCCC(=O)OC[C@@H](N)CCC1=CC=CC=C1" | 21 | "E07D3189366F383E" |
"B4465340EA54A47A_8301333DF893746F_6031_UN" | "COC(=O)NCCC(=O)OCC12CCCC1(OC)OCC2" | 21 | "E07D3189366F383E" |
"E758906B811A96D7_B8FFDDD4BB872603_6031_UN" | "COC(=O)NCCC(=O)OCC1=CC2=C(C=C1)C=CC=N2" | 21 | "E07D3189366F383E" |
"74C2929DCC43B2D0_7942CA00BA952F1E_6031_UN" | "COC(=O)NCCC(=O)OCC1=C(C)OC(=C1)C(C)(C)C" | 21 | "E07D3189366F383E" |
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