product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"55AF6ABB7D3973D7_09A1EE698673E782_6031_UN" | "COCCNCCC(=O)OCC1=NC(=CS1)C(OCC)=O" | 21 | "0BBE87B2D07111D9" |
"E742B108E3BD8529_7D447E1C5AE8DC15_6031_UN" | "COCCNCCC(=O)OCC(C1(OC)CCC1)N=[N]#N" | 21 | "0BBE87B2D07111D9" |
"B063710DF281BA22_9E96C97237451233_6031_UN" | "COCCNCCC(=O)OCC1=C([S](C)(=O)=O)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"64962F488D3FF804_E43ED154B643055D_6031_UN" | "COCCNCCC(=O)OCC1OC2=C(OC1)C=CC=N2" | 21 | "0BBE87B2D07111D9" |
"5BA88BEFD7F7C0C6_972F2CD6632966FF_6031_UN" | "COCCNCCC(=O)OCC1=CC(=CC(=C1)I)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"DCD61031A7382137_79F5DB1B76403028_6031_UN" | "COCCNCCC(=O)OCC1=N[N](C)C(=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"89B26165E8573BAE_3C651BFDF1229884_6031_UN" | "COCCNCCC(=O)OCC1=CC=N[N]1C2CCCC2" | 21 | "0BBE87B2D07111D9" |
"30E6F9412A56C73E_CBA66259EA5F1460_6031_UN" | "COCCNCCC(=O)OCC[N]1C=CC(=N1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"83426BFFE343167D_41CEFA85007B9F73_6031_UN" | "COCCNCCC(=O)OCC1=C(N=C(C(C)C)C=C1)C" | 21 | "0BBE87B2D07111D9" |
"33E66B53C157A264_BEE29F9C9ED7A906_6031_UN" | "COCCNCCC(=O)OCC1=NOC(=C1)C2=CC=CS2" | 21 | "0BBE87B2D07111D9" |
"76A22AFB2043754C_8A2BBAA87820057E_6031_UN" | "COCCNCCC(=O)OCC2(C(N)C1CC1)CCCO2" | 21 | "0BBE87B2D07111D9" |
"3FB17F4846D06965_CDC39EE4CA7A8CD6_6031_UN" | "COCCNCCC(=O)OCC1=NOC(=C1)C2=CC=CO2" | 21 | "0BBE87B2D07111D9" |
"8DD11C5592080377_127E5009A19B7CAB_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C)C=C1)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"1C70F6E13D636CFC_85F5A9896BBA206E_6031_UN" | "COCCNCCC(=O)OCC1=C[N](N=N1)C2CCNC2" | 21 | "0BBE87B2D07111D9" |
"30A58497AA3BF517_CE90ACAD93B1C71D_6031_UN" | "COCCNCCC(=O)OCC1=N[N](C=C1)CC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"481F77A46C6749D7_B058CB5FAECBF177_6031_UN" | "COCCNCCC(=O)OCC[N]1C=C(Cl)C(=N1)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"AFFF15B96B99D44A_9C2191332EB78782_6031_UN" | "COCCNCCC(=O)OCC1=C[N](N=C1)CC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"AB5DD05D3BA072D3_A2B3AE6D5A573428_6031_UN" | "COCCNCCC(=O)OCC1(NC(C)C)CCNCC1" | 21 | "0BBE87B2D07111D9" |
"91B8540536B41CA3_2D34FBCCACD51DEA_6031_UN" | "COCCNCCC(=O)OCC(NC)C1=CC=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"C269B03D71FEE273_17164B735D243115_6031_UN" | "COCCNCCC(=O)OCCOC1=C(C=C(C=C1)Cl)Br" | 21 | "0BBE87B2D07111D9" |
"5CD1EC11BA47B5E9_BE1899377EAE4E9C_6031_UN" | "COCCNCCC(=O)OCCCN(C)C1CCNCC1" | 21 | "0BBE87B2D07111D9" |
"B5CC66A670CA5494_15324D1E18142008_6031_UN" | "COCCNCCC(=O)OCC1=C(N(C)C)N=CN=C1Cl" | 21 | "0BBE87B2D07111D9" |
"3BCA56B17DB76C38_52D0C0A5EBBB512D_6031_UN" | "COCCNCCC(=O)OCC2=C1C=CC=CC1=CN=C2" | 21 | "0BBE87B2D07111D9" |
"96C8ADCD44245E03_7F77A082E6251522_6031_UN" | "COCCNCCC(=O)OCCCC(N)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"7C34F7565662C21B_2943CAC32E7BD51B_6031_UN" | "COCCNCCC(=O)OCC(F)COC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"B72BA27C26C7156C_7860AD42FBA5D572_6031_UN" | "COCCNCCC(=O)OCCC(C(OC(C)C)=O)(C)C" | 21 | "0BBE87B2D07111D9" |
"67CC272B6DD090E5_C069DA2F819A67AB_6031_UN" | "COCCNCCC(=O)OCCCCC1=CC=C(N)C=C1" | 21 | "0BBE87B2D07111D9" |
"42127035CDF2CF43_1500AD8552C5638F_6031_DP" | "COCCNCCC(=O)OCCC1=C[N](CC(O)=O)N=N1" | 21 | "0BBE87B2D07111D9" |
"07E49FA5C3AC65A9_9EC34E65FEBF3EC4_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(C=CC(=C1)N)O2" | 21 | "0BBE87B2D07111D9" |
"CC51C1D2565E433C_10BC9EA5BA89DB7F_6031_UN" | "COCCNCCC(=O)OCCNC1CC(OC(C)C1)C" | 21 | "0BBE87B2D07111D9" |
"BF844695001C22DF_A03B7929F8239771_6031_UN" | "COCCNCCC(=O)OCC1=NC(=C(C(OC)=O)S1)C" | 21 | "0BBE87B2D07111D9" |
"091A308884B93A95_9EB75A24266B670A_6031_UN" | "COCCNCCC(=O)OCCNC1=C(OC)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"F3867472D6113964_451DFABB0E16E28C_6031_UN" | "COCCNCCC(=O)OCCN1CCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"2C78732E2BFEE01F_A25F9FA59A52B46B_6031_UN" | "COCCNCCC(=O)OCC2=NC=C1OCCCC1=C2" | 21 | "0BBE87B2D07111D9" |
"0102CF85F39890C6_CB4EA4130A54EE0C_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)SCC#C" | 21 | "0BBE87B2D07111D9" |
"1185743E45BAEAAB_98257B78C63A5E12_6031_UN" | "COCCNCCC(=O)OCC1=C([N](N=C1C)C(F)F)C" | 21 | "0BBE87B2D07111D9" |
"80D16A837E94B8A3_62A15D1B00713671_6031_UN" | "COCCNCCC(=O)OCCCN(CC)CC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"250CB2FF4A2BFEE9_F9B23AEBEF8039DA_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)OCC#C" | 21 | "0BBE87B2D07111D9" |
"FB2F76A0453A9F04_A0DDDBBE4A5600C9_6031_UN" | "COCCNCCC(=O)OCC(C)NCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"DA0F8395ED8B5304_6D56AE32B31AA957_6031_UN" | "COCCNCCC(=O)OCC(C)C1=CC(=C(C=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"1A0F7B5946C51EBB_A2F7108DACB79F3F_6031_UN" | "COCCNCCC(=O)OCCCCN1C(=O)CSC1=O" | 21 | "0BBE87B2D07111D9" |
"EE90E43347B604E3_AEB0F11383401DAF_6031_UN" | "COCCNCCC(=O)OCC2CC1=C(C=CC(=C1)F)O2" | 21 | "0BBE87B2D07111D9" |
"326C9D23B7D55593_17136B7D5F093939_6031_UN" | "COCCNCCC(=O)OCC(NC)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"318A32C78245D026_5A32E8E1F3F04B2C_6031_UN" | "COCCNCCC(=O)OCCC(CN)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"7662206AE1F29874_7C013F6BA0D1A817_6031_UN" | "COCCNCCC(=O)OCC1=NN=C2C=CC(=N[N]12)Cl" | 21 | "0BBE87B2D07111D9" |
"1AFC4958EDB1AC39_5E2FE1DE59929128_6031_UN" | "COCCNCCC(=O)OCCN[C@@H](C)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"CB4E767E9E71F583_44CE6F8836D9DB66_6031_UN" | "COCCNCCC(=O)OCC1=CC(=CC=C1)OCC#C" | 21 | "0BBE87B2D07111D9" |
"B2ABE77D0ABB044A_D061BD4E0C39F13F_6031_UN" | "COCCNCCC(=O)OCCC1=C(C=CC=C1)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"B1EAD200C30F3603_C2B4E5791CF84AD6_6031_UN" | "COCCNCCC(=O)OCCCC1=C(C=CC=C1F)Cl" | 21 | "0BBE87B2D07111D9" |
"FAD6910482A9D132_78300AEA6FFE108E_6031_UN" | "COCCNCCC(=O)OCCCNC1=C(N)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"BE3098BBE07BCA18_6C19BDE212915162_6031_UN" | "COCCNCCC(=O)OCCNCCN1CCOCC1" | 21 | "0BBE87B2D07111D9" |
"F3E11D09E3CDFEB6_5C1B3468BA6C4A3F_6031_UN" | "COCCNCCC(=O)OCC1=C(OCC)C=CC(=C1)N" | 21 | "0BBE87B2D07111D9" |
"EB761FC443EB7A69_DC5697C7E7A75806_6031_UN" | "COCCNCCC(=O)OCC(OC)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"2F3BECFC5AC3B812_9559E712297DE02C_6031_UN" | "COCCNCCC(=O)OCCC1=C[NH]N=C1C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"60ACF17D72404A60_8C404625EB9D99BE_6031_UN" | "COCCNCCC(=O)OCC1=N[N](C=C1)C2CCCC2" | 21 | "0BBE87B2D07111D9" |
"3DFFF4CD5C96495F_23442E58967D29A0_6031_UN" | "COCCNCCC(=O)OCCCCCC1(C)OCCO1" | 21 | "0BBE87B2D07111D9" |
"909F959CD75C310F_52EFA3CD4EEE2399_6031_UN" | "COCCNCCC(=O)OCCCNC1=CC=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"3B1EA18FAE8C93CA_E3BCCB76313BDE52_6031_DP" | "COCCNCCC(=O)OCC(CN)C1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"BF535895D36ED2F2_489ADC0AB3A36BC2_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)[S](C)(=O)=O" | 21 | "0BBE87B2D07111D9" |
"5C4981EBB16E3146_E003F0491FB1ED75_6031_UN" | "COCCNCCC(=O)OCC1(C(C(C)C)N)CCCC1" | 21 | "0BBE87B2D07111D9" |
"3B1EA18FAE8C93CA_4090210B4F137552_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"51F64CFD883C0609_52DE3A8812D4E4DF_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"B266E7F5A396FB3A_B285B43D3835FF26_6031_UN" | "COCCNCCC(=O)OCC1=NC2=C(N=C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"708B44092D3697BF_5BA17114F6A69CEB_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C(OC)=O)O1)C" | 21 | "0BBE87B2D07111D9" |
"B85012811C806C85_B3A62CFFCDB0C66F_6031_UN" | "COCCNCCC(=O)OCC1(CNC1)C2=CC=CC=C2" | 21 | "0BBE87B2D07111D9" |
"725DFF2164AFF741_96C73792DFABA7D8_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(C(=C1F)F)F)Br" | 21 | "0BBE87B2D07111D9" |
"C92DD2B7D169014F_7E366FE0F2290389_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C(C)(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"8F8FE8E5E3CF2A20_37036C3AD1B59D9D_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(C=C1)N=[N]#N)F" | 21 | "0BBE87B2D07111D9" |
"0862CC7EDF973F48_6C6F134FA67C7689_6031_UN" | "COCCNCCC(=O)OCC1(C(C(C)C)N)CC=CC1" | 21 | "0BBE87B2D07111D9" |
"DAD62A04B97E25C9_D46A1F4D98C6368A_6031_UN" | "COCCNCCC(=O)OCC1=C(N=C(SC)N=C1Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"B7446F5C1D24DC68_77806C52705BA975_6031_UN" | "COCCNCCC(=O)OCCOCC1=CC=C(N)C=C1" | 21 | "0BBE87B2D07111D9" |
"3CA44434AD79DEF3_C88511097B6D5F15_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(C=CC(=C1)F)[NH]2" | 21 | "0BBE87B2D07111D9" |
"E98014A34D3E955B_64947C24291D2FA6_6031_UN" | "COCCNCCC(=O)OCCNC1=CC(=C(C=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"8BEDBB660C4645BB_E713C4CA4336FB9E_6031_UN" | "COCCNCCC(=O)OC[C@]1(C)C[C@H]1C2=CC=CC=C2" | 21 | "0BBE87B2D07111D9" |
"208AA37D02004A7C_6F6C950DACE35133_6031_UN" | "COCCNCCC(=O)OCCC1=NOC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"42DFA754961832AD_352C1CA7A94FFAF4_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(OCC)C=C1)C" | 21 | "0BBE87B2D07111D9" |
"FB1AEF5F57A5CDBB_549D8383732A699F_6031_DP" | "COCCNCCC(=O)OCC1=CC=CC2=C1CNCC2" | 21 | "0BBE87B2D07111D9" |
"2107EF65381F44A1_B821E46629D6683B_6031_UN" | "COCCNCCC(=O)OCC(=CC1CCC(C)CC1)C" | 21 | "0BBE87B2D07111D9" |
"3659E5409CC5CA0C_6648038D3F3A7E64_6031_UN" | "COCCNCCC(=O)OCC1=C(OCC)C=CC(=N1)C" | 21 | "0BBE87B2D07111D9" |
"C8FF06C3A88DC993_2E2535D20B21D6E1_6031_UN" | "COCCNCCC(=O)OC[C@@H]1CCCN[C@@H]1C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"091EEE1AAEA117FA_140A278EA9B35DBC_6031_UN" | "COCCNCCC(=O)OCC1=C(C)C(=N[NH]1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"35318D20672D121B_BCEE85159F2DF730_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=C(C=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"73EC3F3E34DB3053_93B98B72DF0E2735_6031_UN" | "COCCNCCC(=O)OCCOCC1=CC(=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"B9AA8A745594048C_5A478AA2FCE8D54C_6031_UN" | "COCCNCCC(=O)OCCC1=NSC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"95DC6CE295E52137_1845EBD71CCA9650_6031_UN" | "COCCNCCC(=O)OCCCC1=C(C=CC=C1F)F" | 21 | "0BBE87B2D07111D9" |
"633C496B30FA446B_D29A33F6C066E5F2_6031_UN" | "COCCNCCC(=O)OCC1CN(C(C)(C)C)C(C1)=O" | 21 | "0BBE87B2D07111D9" |
"F78369B8C8E2DFA6_ADC4A86863C43039_6031_UN" | "COCCNCCC(=O)OCC1=C(C2=C(O1)C=CC=C2)Br" | 21 | "0BBE87B2D07111D9" |
"EFB199D2C2B8F12C_242E5C4AD26E4FFB_6031_UN" | "COCCNCCC(=O)OCC(C1CC(OC)CCC1)N" | 21 | "0BBE87B2D07111D9" |
"8B6D53F3D03CA5D2_9655C606FCE2F2FC_6031_UN" | "COCCNCCC(=O)OCC(F)(F)CN1CCNCC1" | 21 | "0BBE87B2D07111D9" |
"FB09DCBD7E5AABDC_9BBE8B2140990AA4_6031_UN" | "COCCNCCC(=O)OCC1=CC(=CC=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"556CC8EA70CCECC4_097B37CED75149D6_6031_UN" | "COCCNCCC(=O)OCC(C1=CSC(=N1)C(C)C)N" | 21 | "0BBE87B2D07111D9" |
"7108536CD89957C0_04432AD642B2B3FF_6031_UN" | "COCCNCCC(=O)OCC1=C(C)OC(=C1)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"5DB11349B61977E7_F0A5F40360911E98_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(N=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"62355164E4C102D3_95C77F08FA269259_6031_UN" | "COCCNCCC(=O)OCCCC1(C)C(=NNC1=O)N" | 21 | "0BBE87B2D07111D9" |
"5D694E86EE057D88_6A7E0C33B7FB7CEF_6031_UN" | "COCCNCCC(=O)OCC2CCC1(CCCC1)CN2" | 21 | "0BBE87B2D07111D9" |
"1E26766ABCEFDCEB_1AFEEDE0004289B7_6031_UN" | "COCCNCCC(=O)OCC(C1=CC=CC(=C1)OC)N" | 21 | "0BBE87B2D07111D9" |
"F50DE6178F1B310E_E9F89AA76490DED9_6031_UN" | "COCCNCCC(=O)OCC1CCCC(C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"F7120C80F7A60D7F_1DA9750EFFF9F1F8_6031_UN" | "COCCNCCC(=O)OCCC1=N[N](C(C)(C)C)N=N1" | 21 | "0BBE87B2D07111D9" |
"31C52639F1386CBF_6D0D59C1F223ABFA_6031_UN" | "COCCNCCC(=O)OC[C@@H](C1=CC=CC(=C1)OC)N" | 21 | "0BBE87B2D07111D9" |
"4CB5BF35F8F82204_A376852D20C31BB8_6031_UN" | "COCCNCCC(=O)OCC2CCC1=NN=N[N]1CC2" | 21 | "0BBE87B2D07111D9" |
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