product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1A6E9FA0E0307E63_A3658F9139B55928_6031_UN" | "COCC(C)C(=O)OCC1=C[N](N=C1[C@H]2CC[C@@H](C)O2)C" | 21 | "62D927534FAA4E2D" |
"8B1980501AF6DFA0_DAE7812F4E7EDA89_6031_UN" | "COCC(C)C(=O)OCC1=NN=C(C=C1)OCC(F)(F)F" | 21 | "62D927534FAA4E2D" |
"A816AD6C6C30EFB8_91C25A0ED2CAEEA0_6031_UN" | "COCC(C)C(=O)OCCOC1=N[NH]C(=C1C(OC)=O)N" | 21 | "62D927534FAA4E2D" |
"007AB42311E0551A_90F15C69499C64FE_6031_UN" | "COCC(C)C(=O)OC[C@H]1[C@@H](CNC1)C2=CC(=CC=C2)F" | 21 | "62D927534FAA4E2D" |
"F483079D128AB994_9DE712038CA142A0_6031_UN" | "COCC(C)C(=O)OCC(C(N(C)C)=O)C1=CC=CC=C1" | 21 | "62D927534FAA4E2D" |
"A0D317A3153BC752_C9985652383F0219_6031_UN" | "COCC(C)C(=O)OCC2=C(OC)N=C1C=CC=CC1=C2" | 21 | "62D927534FAA4E2D" |
"4C21F1170B3AF940_1CA25188FDA3C3CD_6031_UN" | "COCC(C)C(=O)OCCOC1=NOC(=C1C(OC)=O)N" | 21 | "62D927534FAA4E2D" |
"49326AB8A5023FA3_E57BD8A3F4F51D04_6031_UN" | "COCC(C)C(=O)OCC1(CCNC1)C2=CC(=CC=C2)F" | 21 | "62D927534FAA4E2D" |
"1FAC79E10F8F48A0_3E790466B39DAE5F_6031_UN" | "COCC(C)C(=O)OCCC1NC2=C(OC1)C=CC(=C2)F" | 21 | "62D927534FAA4E2D" |
"7D3119480E804379_24F750E83F4AAF08_6031_UN" | "COCC(C)C(=O)OCC1=CC=C(C=C1)OC2CCOC2" | 21 | "62D927534FAA4E2D" |
"25DFB779F97F9959_66825BC556DE6967_6031_UN" | "COCC(C)C(=O)OCC1=CC=C(OC(COC)C)C=C1" | 21 | "62D927534FAA4E2D" |
"3E6567A48F9AEB26_A0374CBF6288F7E8_6031_UN" | "COCC(C)C(=O)OCC1=CN=C(N=C1)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"ED391C1DCA763E8E_4FE79FF699FE9022_6031_UN" | "COCC(C)C(=O)OCC1C(CNCC1)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"9EF789A7AC2E129A_660C499B0427917D_6031_UN" | "COCC(C)C(=O)OCC1=C[NH]C(=N1)CC2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"8CD164241477345C_CE06A75E992FABAE_6031_UN" | "COCC(C)C(=O)OC[C@@H]1CNCC[C@@H]1C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"1348A49B3247DC35_60180303DD7DE48C_6031_UN" | "COCC(C)C(=O)OC[C@@H]1CCCO[C@H]1C2=NC=C[N]2C" | 21 | "62D927534FAA4E2D" |
"69163ACE8262D7B9_0745EBD24BEF2039_6031_UN" | "COCC(C)C(=O)OCCOC1(CN)CCC(F)(F)CC1" | 21 | "62D927534FAA4E2D" |
"407B7CB95E3ADCF2_1A1A3429F7BF3DD3_6031_UN" | "COCC(C)C(=O)OCC1=CN=N[N]1C2=C(C=CC=C2)Cl" | 21 | "62D927534FAA4E2D" |
"8E3AC15DC79B456D_178B0074338C8ED1_6031_UN" | "COCC(C)C(=O)OCC1(N)CC2=C(CC1)C=C(C=C2)Br" | 21 | "62D927534FAA4E2D" |
"3BEFD91F8842ED02_9D8726CBF889EDFA_6031_UN" | "COCC(C)C(=O)OCCCC1=C[N](CC(OC)=O)N=N1" | 21 | "62D927534FAA4E2D" |
"6CF2F55EA30CCE37_7C3CAAE50ADD8679_6031_UN" | "COCC(C)C(=O)OC[C@@H]1CCCO[C@H]1C2=C[N](C)N=C2" | 21 | "62D927534FAA4E2D" |
"36FAF8D1D7BB9639_15CD91CB05D44EA6_6031_UN" | "COCC(C)C(=O)OCC2(C(N)C1=CC=NC=C1)CCC2" | 21 | "62D927534FAA4E2D" |
"41ABC0E21EE2E56D_280C42CD5D362144_6031_UN" | "COCC(C)C(=O)OCCCC1=CC2=C(C=C1)OCCO2" | 21 | "62D927534FAA4E2D" |
"47200ECDCC4E286E_2BA7D78E61DDA6C7_6031_UN" | "COCC(C)C(=O)OCC2CN(C1CCCCC1)C(=O)C2" | 21 | "62D927534FAA4E2D" |
"C7582D88E2FF1BFD_98E1B0A6AFC604F0_6031_UN" | "COCC(C)C(=O)OCCC[N]1C=NC2=C(N)N=CN=C12" | 21 | "62D927534FAA4E2D" |
"9CF83E74F2C2A0B8_3C3D96CC92EBD2E5_6031_UN" | "COCC(C)C(=O)OCC1=CC(=CC=C1)C2=CN=CC=C2" | 21 | "62D927534FAA4E2D" |
"9291EBF76A901B67_09876C62B5187F28_6031_UN" | "COCC(C)C(=O)OCC#CC1=CC=CC(=C1)C(OC)=O" | 21 | "62D927534FAA4E2D" |
"69D3346BACED0D8D_20F4D2A75DA0B286_6031_UN" | "COCC(C)C(=O)OCC1=C(C)N=C(O1)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"BD7C6E0F84421BDA_97B7D4D68A71BAD8_6031_UN" | "COCC(C)C(=O)OCC(C)(N)C1=CC(=CC=C1)[N](=O)=O" | 21 | "62D927534FAA4E2D" |
"45B4FB3F1F637841_9141E4BAB86B0078_6031_UN" | "COCC(C)C(=O)OCC1(CNCCC1)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"B8EEDAB0A867D97D_FC7A9FE6DF3AD598_6031_UN" | "COCC(C)C(=O)OCC(N)C1=CC(=CC=C1)C(F)(F)F" | 21 | "62D927534FAA4E2D" |
"A98CF21B75F63452_D0BDFDB9208558A6_6031_UN" | "COCC(C)C(=O)OCC(CC1=C(OC)C=CC=C1)(C)N" | 21 | "62D927534FAA4E2D" |
"AEBA545893B595F7_AF6BD4B41C910042_6031_UN" | "COCC(C)C(=O)OC[C@@H]1CNCC[C@H]1C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"F7DE26036EC9D0F2_2842C5F2BF4C20A7_6031_UN" | "COCC(C)C(=O)OCCN1C(NC(C(=C1C)C#N)=O)=O" | 21 | "62D927534FAA4E2D" |
"0BC1331446F0E197_E99F2C307B23D896_6031_UN" | "COCC(C)C(=O)OCC2(C1=CC=CC(=C1CC2)OC)N" | 21 | "62D927534FAA4E2D" |
"C57B4C5ED90EAB5D_009ECA864C3DDCCD_6031_UN" | "COCC(C)C(=O)OCC(CC1=CC=C(OC)C=C1)(C)N" | 21 | "62D927534FAA4E2D" |
"9BDF87EC02CA6306_155D5923BC7A578A_6031_UN" | "COCC(C)C(=O)OCCC1=CC=N[N]1C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"65571819A7DF6D97_AE6043D2EDA32740_6031_UN" | "COCC(C)C(=O)OCC1=CN=N[N]1C2=C(C=CC=C2)Br" | 21 | "62D927534FAA4E2D" |
"2125DBED71520A4D_FF073B59A7F599CF_6031_UN" | "COCC(C)C(=O)OCC1=C(OC)C=CC2=C1CCCC2" | 21 | "62D927534FAA4E2D" |
"9BCC1C78AA2A426A_BD2E3B1D48562C39_6031_UN" | "COCC(C)C(=O)OCCCNC1=CC=C(C(C)C)C=C1" | 21 | "62D927534FAA4E2D" |
"D53D658085898EC7_C67B9787CAD216D3_6031_UN" | "COCC(C)C(=O)OCCNC1=CC=C(C=C1)C(F)(F)F" | 21 | "62D927534FAA4E2D" |
"2BA6E81375F3CF86_88772573EA3B976E_6031_UN" | "COCC(C)C(=O)OCC1=C(OC)C=C(C(=C1)OC)OC" | 21 | "62D927534FAA4E2D" |
"18D4462D754B1D1D_64069A1CE8616939_6031_UN" | "COCC(C)C(=O)OCC2CCC1=C(C=C(OC)C=C1)O2" | 21 | "62D927534FAA4E2D" |
"0BD9FED66CF593D5_38BCC811EA945046_6031_UN" | "COCC(C)C(=O)OCC1=NC(=NC=C1)C2=NC=CC=C2" | 21 | "62D927534FAA4E2D" |
"85576CB4FE9727FA_E563A3FEBE04E802_6031_UN" | "COCC(C)C(=O)OCC1=C(C=C(C(OC)=O)C=C1F)F" | 21 | "62D927534FAA4E2D" |
"71C758B656EEF949_FE45FF721940FD71_6031_UN" | "COCC(C)C(=O)OCCC1=C(C=CC(=N1)C(F)(F)F)Br" | 21 | "62D927534FAA4E2D" |
"F16C7035F2F3F405_4917141208870DE0_6031_UN" | "COCC(C)C(=O)OCC1=CC(=C(C=C1[N](=O)=O)Cl)OC" | 21 | "62D927534FAA4E2D" |
"FC6CF27CDDF9D831_8A4D013977FF8862_6031_UN" | "COCC(C)C(=O)OCCOC2=C1C=CC=CC1=NC=C2" | 21 | "62D927534FAA4E2D" |
"B9B72739F3728440_89A87DFD294DFD46_6031_UN" | "COCC(C)C(=O)OCC1=CC=C(OCC(OC)=O)C=C1" | 21 | "62D927534FAA4E2D" |
"435BDEE7948E2A01_A7F2904849797366_6031_UN" | "COCC(C)C(=O)OC[C@H]2CCC(C1=C[N](N=C1C)C)N2" | 21 | "62D927534FAA4E2D" |
"7DBFEC3E01B20520_61B8663BD5CBCFE2_6031_UN" | "COCC(C)C(=O)OCC1=C(C=CC(=C1)C(OC)OC)F" | 21 | "62D927534FAA4E2D" |
"992D4C8D5FF0D28C_86AE4EE74063F324_6031_UN" | "COCC(C)C(=O)OCCC[N]1N=CC2=C1C=C(N)C=C2" | 21 | "62D927534FAA4E2D" |
"DD09134BD9ACDCF3_8496C501C4EA2B73_6031_UN" | "COCC(C)C(=O)OCC1=CN=N[N]1CC2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"F65C2B462BF4895A_C6B317869D270F11_6031_UN" | "COCC(C)C(=O)OCC[S](C1=CC=CC(=C1)CN)(=O)=O" | 21 | "62D927534FAA4E2D" |
"3535404E3761A136_FACBA0A6D3BE44D7_6031_UN" | "COCC(C)C(=O)OCC1=NOC(=C1)C2=C(C=CC=C2)Cl" | 21 | "62D927534FAA4E2D" |
"B3BD74A99EB0A609_883493BFD0304CCB_6031_UN" | "COCC(C)C(=O)OCC2=C[N]([C@@H]1[C@H](N)CCCC1)N=N2" | 21 | "62D927534FAA4E2D" |
"06355BBDF69A8107_FEBE5F4F9513E7DE_6031_UN" | "COCC(C)C(=O)OCCCNC1CCC2=C1C=CC=C2" | 21 | "62D927534FAA4E2D" |
"71BF6E40314EAD2F_FA76E071E69F06A2_6031_UN" | "COCC(C)C(=O)OCCNC1=NC2=C(C=C1)C=CC=C2" | 21 | "62D927534FAA4E2D" |
"44EFE9D5DC9E8898_B31BE3BA0EB0E529_6031_UN" | "COCC(C)C(=O)OCC(C)NC2=NC1=C(C=CC=C1)[NH]2" | 21 | "62D927534FAA4E2D" |
"CB8F52A1EF6A8158_85C1C4F8625C408A_6031_UN" | "COCC(C)C(=O)OCC1=NC=C[N]1CC2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"9022EE7ED6A30AA5_C41113CA983CB0A0_6031_UN" | "COCC(C)C(=O)OCC1=CC=CC(=C1)SC(N(C)C)=O" | 21 | "62D927534FAA4E2D" |
"D2F4C2BE2F6C9A65_A1257E19CC2F00B5_6031_UN" | "COCC(C)C(=O)OCCN1CCN(CCCCN)CC1" | 21 | "62D927534FAA4E2D" |
"B25A2DA5966F1572_B0901F2924EFFFA9_6031_UN" | "COCC(C)C(=O)OCC2=NC1=C(C=CC=C1)[N]2CC=C" | 21 | "62D927534FAA4E2D" |
"A8BAFA2C96ED1379_39333554E1A98A20_6031_UN" | "COCC(C)C(=O)OCC(N)C1=CC=C(C=C1)C(F)(F)F" | 21 | "62D927534FAA4E2D" |
"C9968DCF860F4886_1CAF1E3BFDD26A7C_6031_UN" | "COCC(C)C(=O)OCC(N)C(=O)OCC1=CC=CC=C1" | 21 | "62D927534FAA4E2D" |
"8895353DF4D645E1_5C7A51F6B2725907_6031_UN" | "COCC(C)C(=O)OCC[N]1C=NC2=C1N=C(N)N=C2N" | 21 | "62D927534FAA4E2D" |
"A88FD5D337E10033_B46F7167E49CB528_6031_UN" | "COCC(C)C(=O)OCC1=CC=C(C=C1)C2CCNCC2" | 21 | "62D927534FAA4E2D" |
"D5CBE1D4869214FC_3C9B23C48F3DEE0F_6031_UN" | "COCC(C)C(=O)OCC1=NN=C([N]1C)C2CNCCC2" | 21 | "62D927534FAA4E2D" |
"7712214443F2BC5F_C369CDDDFBE04861_6031_UN" | "COCC(C)C(=O)OCC1(C2=C(C(C)CC1)C=CC=C2)N" | 21 | "62D927534FAA4E2D" |
"5D16DB806A21BC6E_E68FB04FE8F392E2_6031_UN" | "COCC(C)C(=O)OCC1=NC=C(O1)C2=CC=C(C=C2)Cl" | 21 | "62D927534FAA4E2D" |
"32C2E70F3C60AFB1_4388F76373BF7418_6031_UN" | "COCC(C)C(=O)OCC1=C(C=CC(=C1)OC(F)(F)F)Br" | 21 | "62D927534FAA4E2D" |
"F147F57248DE194C_8271C15B1E626EC5_6031_UN" | "COCC(C)C(=O)OCC1=NN=C[N]1C2=CC=C(C=C2)F" | 21 | "62D927534FAA4E2D" |
"08B2D6DED59839A2_7067E38287D9CD40_6031_UN" | "COCC(C)C(=O)OCC1(CN)COCC2CCCCN12" | 21 | "62D927534FAA4E2D" |
"09670613E7EF4C4F_60FBF3BAD2540CD6_6031_UN" | "COCC(C)C(=O)OCCC(N1CCOCC1)C(F)(F)F" | 21 | "62D927534FAA4E2D" |
"4D518B0AD6193A91_20BFC281202B49DE_6031_UN" | "COCC(C)C(=O)OCC1=CC=C(C=C1)C(F)C(F)(F)F" | 21 | "62D927534FAA4E2D" |
"03A5EE8ADF8EE849_AAC6DE0F8F601203_6031_UN" | "COCC(C)C(=O)OCC(CN)CC1=CC(=C(C=C1)F)Br" | 21 | "62D927534FAA4E2D" |
"D9D032222667B36D_16F15C0B3A9AF00A_6031_UN" | "COCC(C)C(=O)OCC1CCCN1C2=NN=C(C)C=C2" | 21 | "62D927534FAA4E2D" |
"960252234A2EB9BC_7C38A083A2719674_6031_UN" | "COCC(C)C(=O)OCC2=C[N](CC1OCCNC1)N=N2" | 21 | "62D927534FAA4E2D" |
"F93BDD0C46E02DE3_8C347534BCD0A743_6031_UN" | "COCC(C)C(=O)OC[C@H](N)C(=O)OCC1=CC=CC=C1" | 21 | "62D927534FAA4E2D" |
"6A00F3BE89395F64_5DE07A6B757E1E5D_6031_UN" | "COCC(C)C(=O)OCC(C1=CC=C([S](C)(=O)=O)C=C1)N" | 21 | "62D927534FAA4E2D" |
"0141F6904F076BB6_9BC91350B549DDB7_6031_UN" | "COCC(C)C(=O)OCC1=C(SC(=N1)N)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"B195289FB890775E_194409DDF55DC38C_6031_UN" | "COCC(C)C(=O)OC[C@H]1CC[C@@H](CC1)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"CBC654D3E07345D3_FB72DBD26BC41F17_6031_UN" | "COCC(C)C(=O)OCC1(C)CCN1CC2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"D2C58BAA516836E4_E273DE74CDD7818B_6031_UN" | "COCC(C)C(=O)OCC2=C[N]([C@@H]1COC[C@H]1OC)N=N2" | 21 | "62D927534FAA4E2D" |
"E0EE1F1F838024D5_94A56BA05E23628F_6031_UN" | "COCC(C)C(=O)OCC1CCN(CC1)C2CNCCC2" | 21 | "62D927534FAA4E2D" |
"EB3E097321077BBD_17D38AF262632E0E_6031_UN" | "COCC(C)C(=O)OCC1=CC(=CC=C1)C2=NC=CC=C2" | 21 | "62D927534FAA4E2D" |
"F4E632F80ED01433_FA8DDCADFFDD1617_6031_UN" | "COCC(C)C(=O)OCC(=CC1=C(COC)C=CC=C1)C" | 21 | "62D927534FAA4E2D" |
"E2E8A0C58CB14874_3B16B014BDF07B8D_6031_UN" | "COCC(C)C(=O)OCC1=C(C)N=C(S1)N2CCCCC2" | 21 | "62D927534FAA4E2D" |
"01A5A2C0ACC8485D_7A4424B8C6B22766_6031_UN" | "COCC(C)C(=O)OCC(C1=CC=C(C(C)(C)C)C=C1)N" | 21 | "62D927534FAA4E2D" |
"7112DCD621090D29_26CD529C6616339F_6031_UN" | "COCC(C)C(=O)OCCCC2=C1C=CC=CC1=NC=C2" | 21 | "62D927534FAA4E2D" |
"A2782E37F4F43472_C0A2E0618DD8E72F_6031_UN" | "COCC(C)C(=O)OCCC1=C(C=CC=C1)OC(F)(F)F" | 21 | "62D927534FAA4E2D" |
"697001B9ACE7AE6D_5F288F873A4EC255_6031_UN" | "COCC(C)C(=O)OCCC1=CC(=C(C=C1)F)C(F)(F)F" | 21 | "62D927534FAA4E2D" |
"1BE5DD915FB8A523_4BA53B826B7B333C_6031_DP" | "COCC(C)C(=O)OCC1(CCNCC1)C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"A0EBF94398CAEBE7_829005D35A44F2F5_6031_UN" | "COCC(C)C(=O)OCC1(CCC2=C1C=C(OC)C=C2)N" | 21 | "62D927534FAA4E2D" |
"4DC559C097D25D5B_2BBC7AC6D39638D4_6031_UN" | "COCC(C)C(=O)OCC1CCCC1OC2CCCCO2" | 21 | "62D927534FAA4E2D" |
"043C71D608AF02DE_E8F8A114C729F986_6031_UN" | "COCC(C)C(=O)OCC1CNCCC12CCN(C)CC2" | 21 | "62D927534FAA4E2D" |
"B39EEE2F4A65F97F_20877085EAC8675A_6031_UN" | "COCC(C)C(=O)OC[C@@H](C)C1=CC2=C(C=C1)OCCO2" | 21 | "62D927534FAA4E2D" |
"695A2AFA3215D662_4144F9ADB3E0CBE7_6031_UN" | "COCC(C)C(=O)OCC2(C1=CC=C(N)C=C1)CCCC2" | 21 | "62D927534FAA4E2D" |
"BCD21150CB52B4CD_1A7FFC6D23529E3C_6031_UN" | "COCC(C)C(=O)OCC1CCN(C)C1C2=CC=CC=C2" | 21 | "62D927534FAA4E2D" |
"17153470FD021A2B_76B7CF75858019E7_6031_UN" | "COCC(C)C(=O)OCCCOC1=CC2=C(C=C1)OCO2" | 21 | "62D927534FAA4E2D" |
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