product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"877E9A258D6C2B35_63256A83BA99F888_6031_UN" | "CCC(CC(=O)OCC1(CNCCC1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"756D78D31D1A2D28_35C48A87C0C5B6EA_6031_UN" | "CCC(CC(=O)OCC1N(C)C(OC1)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A5D91FB81FDA4C45_7DCDE73FA8A5CF11_6031_UN" | "CCC(CC(=O)OCCC1(OC)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F76529D6F6A90AD9_CE8444845517AC54_6031_UN" | "CCC(CC(=O)OCCC1(N)CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1900DF7212DCA221_E3CCC60AECA80A66_6031_UN" | "CCC(CC(=O)OCC1=NC=NC(=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DEDCF6D7A4F2BB29_D24AE2530A7805DE_6031_UN" | "CCC(CC(=O)OCCOC(C)(C)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"310F0EFF68C79A55_A22635991859DBBB_6031_UN" | "CCC(CC(=O)OCC2(C)CC1CC1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"BD24E131A9A72E35_99CBDAAF8C39ABFD_6031_UN" | "CCC(CC(=O)OCC1=N[N](C)C=C1Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"72F0D817AEF65D41_87D2331731AB134B_6031_UN" | "CCC(CC(=O)OCC1=C(N=N[N]1C)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6CFE1726B59C7D0E_DE80C457A6E65783_6031_UN" | "CCC(CC(=O)OCC(N)C1CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1F84292675638F71_FB22A0DE12D73BFA_6031_UN" | "CCC(CC(=O)OCC1=C[N](C)N=C1Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"30A63BAFFF0BCCCC_A3FAE72C9D95F4F2_6031_UN" | "CCC(CC(=O)OCCC(N)C(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"EE3C2CC66F61AD70_D3A3E5B2BAD14C83_6031_UN" | "CCC(CC(=O)OCC(OC)(C)C1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3254F98ADFFD6275_5CF10A2623CD0E2B_6031_UN" | "CCC(CC(=O)OCC[N]1N=C(N=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"42F07951A1570711_BF7B523EA7C5B975_6031_UN" | "CCC(CC(=O)OCC1=NC=C(N=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FBE04F852BE606A3_E233EFBEFB521FAB_6031_UN" | "CCC(CC(=O)OCC1=CC=C(C=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E6E9F7461CD0462B_DADFBFD8A8C26D10_6031_UN" | "CCC(CC(=O)OCCC#C[Si](C)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"5CCF2ABC5A152171_D76CD1C5CD49FC91_6031_UN" | "CCC(CC(=O)OCCC1CCOC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1F85062625A26F7A_300FC43B69D3BA72_6031_UN" | "CCC(CC(=O)OCCN(C)C1CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B7D27D7DCBF461BE_19E90F40829CEA25_6031_UN" | "CCC(CC(=O)OCCCC1=CON=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4B0BEE57A9DE395B_0182964BC3ACCAC9_6031_UN" | "CCC(CC(=O)OCC1=C(C)N=CC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"93007ABC0D872A98_6C8000ABFCDCA281_6031_UN" | "CCC(CC(=O)OCC1=C(C(=NS1)Cl)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BF407539F6E2565D_6FD066F209EBA118_6031_UN" | "CCC(CC(=O)OCCC1CCOCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D98471D4CB1A92EE_7C0074CBE2BD27F1_6031_DP" | "CCC(CC(=O)OCCC1CCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F500E6E989841585_3C2D0A7075606044_6031_UN" | "CCC(CC(=O)OCC1=C[N](CC)N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2A3F0C498CEB3AA6_240F57C85ACA0246_6031_UN" | "CCC(CC(=O)OCC1=C(C=N[N]1C)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BFAA5BF3FDC789B5_981B4242CCE1C105_6031_UN" | "CCC(CC(=O)OCC1=C(C=N[N]1C)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"10EB8132881B8FF1_D27B41BAC2CBB2E5_6031_UN" | "CCC(CC(=O)OCC1=C(SN=C1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"92F58F95189441ED_46A06D89E1FF46A7_6031_UN" | "CCC(CC(=O)OCC1=N[N](C)C=C1Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"220B448BCC885445_E0531A126BF53C4F_6031_UN" | "CCC(CC(=O)OCC1=N[N](CC)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F559498A5AD00BA4_F96EB0656FE0FE37_6031_UN" | "CCC(CC(=O)OCCC1=CC(=NO1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"25012D76951178D5_650421F824DA53D8_6031_UN" | "CCC(CC(=O)OCC1CCNC1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"12A19822AB3D7326_D402583A476E1DAF_6031_UN" | "CCC(CC(=O)OCC1CCCC1(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8206927E0FA03D42_529BFF1766947F3D_6031_UN" | "CCC(CC(=O)OC[CH]2C[C]1(C[CH2]C1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"7CA4F754EA9D253C_BB73FE731738C9BC_6031_UN" | "CCC(CC(=O)OCCCCCCC#C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"A7FA7C47C8A1B439_D9CA84558A89D7BB_6031_UN" | "CCC(CC(=O)OCC(C(CC)C)OC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"CF75952CE7EBB3BB_2307908CFF3CC118_6031_UN" | "CCC(CC(=O)OCCCC(C)(C)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"8999568B4A33C1F0_7F2BEA19126F1449_6031_UN" | "CCC(CC(=O)OCC1=CC(=CC=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4321E776437E946B_E3B67B4A5B12043E_6031_UN" | "CCC(CC(=O)OCCCCC(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"360457522D35F142_E1C8073A5085564A_6031_UN" | "CCC(CC(=O)OCC1=C(C)C=CC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BBACCBAE38F7B541_8D7E0E7F249BEFDB_6031_UN" | "CCC(CC(=O)OCC1CCC(F)(F)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1007F532DD7029AB_AA0252F1185BA819_6031_UN" | "CCC(CC(=O)OCC1(C)COCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E0E9EC5C0FFCCCE1_AFA71760C13FEA70_6031_UN" | "CCC(CC(=O)OCC1NCC(C)(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"ACD0843DFF7050F6_2150EF92AEFE1242_6031_UN" | "CCC(CC(=O)OCCCNC(C)C#N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"594CB59DBAC23436_6F21DF70147DA321_6031_UN" | "CCC(CC(=O)OCC1CC(OCC)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3E5C2900B5BD23F8_518409FC381E6FB7_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@H]1C(F)(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"340B94F0F2A7A7CA_2527EA89515BBAD4_6031_UN" | "CCC(CC(=O)OCC1CN(C)C(O1)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C0C67374CAF0A428_B5075DBB8EBF50C8_6031_UN" | "CCC(CC(=O)OCC1=N[N](CC)N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"24E8581A7C6352DB_96FDB949D78E3A12_6031_UN" | "CCC(CC(=O)OCC1NC(=O)NC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3536F22589D3076C_34EAFE103CF252E4_6031_UN" | "CCC(CC(=O)OCCC1=CCCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"228B9FE622CF65BE_35D7217C1B31CE4E_6031_UN" | "CCC(CC(=O)OCC1CC2CCC1O2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"B66825BAD0E2FE13_6A1C72AA78C9AAFF_6031_UN" | "CCC(CC(=O)OCCC1=NC=N[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"388E5B1699C8CBA5_95C0BB595F86618C_6031_UN" | "CCC(CC(=O)OCC1CC2CC1C=C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"61878F2F4B8C2BD2_F6C8ABB9793A790E_6031_UN" | "CCC(CC(=O)OCC(CC)C(=O)OC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"0235D4E827E9B8AC_777241BA4DBB1224_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@H](OC)CN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"AE6351CFD1F4D335_19A714FF4867BF2C_6031_UN" | "CCC(CC(=O)OCC1(COC)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DF38855AFFB7B0FD_4B7141E1BEADA7E7_6031_UN" | "CCC(CC(=O)OCCOCCCOC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"168CFA7D5A221CCB_D9151EA5824BEF7E_6031_DP" | "CCC(CC(=O)OCCCC1CCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"50D9C4E68D76658F_EB932342AE841307_6031_UN" | "CCC(CC(=O)OCC1=CC=NC(=N1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6DFBECCDAC47D559_19EE048613B1A343_6031_UN" | "CCC(CC(=O)OCC1=CN=C(CC)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"88AF777AC177A8BB_A1B11486CAF25A60_6031_UN" | "CCC(CC(=O)OCCC1=C[N](C)N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"74BDD500E1413F35_F6E09E7F16A4C656_6031_UN" | "CCC(CC(=O)OCC1=C(C=CC=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"104BE84E136062E2_2CB86AC560943B18_6031_UN" | "CCC(CC(=O)OCCC1=CN=CC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A11BBA95ADBB0540_2C6ABFAB67556D88_6031_UN" | "CCC(CC(=O)OCCNC(NCC)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4D0CC67A0818CD4B_6CD78485F7C6EBC2_6031_UN" | "CCC(CC(=O)OCCC1CCNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9A3ED0D448FEC3E2_30A1C6E319F50735_6031_UN" | "CCC(CC(=O)OCCC1CC(F)(F)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A6117F0ABA9DC99C_DA7088657D65A580_6031_UN" | "CCC(CC(=O)OCC1=C(SC(=C1)Cl)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DB0403C5DFD1EEB0_9787CB12BC8F0329_6031_UN" | "CCC(CC(=O)OCCCC1=C[NH]N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1DB07EADFA6F731D_C83713C47EC21F3A_6031_UN" | "CCC(CC(=O)OCC1(S)CCCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"43D86E5299BF3B78_E1E5E51C21DF8715_6031_UN" | "CCC(CC(=O)OCC1=CN=N[N]1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"92997BC5F0EDF3DE_68D61505C51F99E1_6031_UN" | "CCC(CC(=O)OCC1=CC=N[N]1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B8F4AEEA3D158A5B_66E98948DC975395_6031_UN" | "CCC(CC(=O)OCC(C(OC)=O)(C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"78D6D7B61D8CD17C_790A07ED6898D54C_6031_UN" | "CCC(CC(=O)OCCOC(C(C)=C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"92FCC1B0CDE083F6_516F227637C21BC2_6031_UN" | "CCC(CC(=O)OCC1(NC)CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A83C7C359CE4D701_3BA2E89FB01230C9_6031_UN" | "CCC(CC(=O)OCC1OCCN(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"60741565C65D1D62_6855487BDFDFA174_6031_UN" | "CCC(CC(=O)OCC1=NC=C(C)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"78AB291C03F245A1_3ADB9408DD15E92C_6031_UN" | "CCC(CC(=O)OCC1=CC(=NO1)OC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B1D1DD09618691BB_AA778B8741239915_6031_UN" | "CCC(CC(=O)OCCCC1CCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3710B8F86BC689E1_D0B8AD5EF96ECF02_6031_UN" | "CCC(CC(=O)OCC1=CN=CC(=N1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D8227CEA32A56AB7_DFB6D95485068CF5_6031_UN" | "CCC(CC(=O)OCC1=NC=CC(=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DC5A4DDF05401CA3_094E1951D81AD974_6031_UN" | "CCC(CC(=O)OCC1=C(C=NC=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6BFA0ADC6CB4DFD0_31C408D89A08D0DD_6031_UN" | "CCC(CC(=O)OCC1=C(C)SC(=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"22F02F83550D09C0_E5C2B6311942A74E_6031_UN" | "CCC(CC(=O)OCCOC(N(C)C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"9C2315C5458F9AD0_A8BB5F5CB5358A02_6031_UN" | "CCC(CC(=O)OCCOCC1CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"23AA0440D7A29093_7CF6A3D7921432B3_6031_DP" | "CCC(CC(=O)OCC1(CCNCC1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"07F07D70AD44AEF4_B2F52D82AFA8EEB2_6031_UN" | "CCC(CC(=O)OCCC1(C)CC1(F)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"648071DBEB3E4994_ACE164E56BCC2B9B_6031_UN" | "CCC(CC(=O)OCC1CCCNC1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"93838861BAFE8E5B_EE9CD0A9BCBE34C0_6031_UN" | "CCC(CC(=O)OCC(OC)CC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"054441C9E016E01B_9B987D745F63E1B6_6031_UN" | "CCC(CC(=O)OCCCCCC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"89E439DB322AB2CF_82EA995CC2082317_6031_UN" | "CCC(CC(=O)OCCC1=CSC(=N1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B670D11E35F83754_7E7DD5F54C68CBA1_6031_UN" | "CCC(CC(=O)OCC1=C(C)OC(=N1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"AC4137B08104317D_850677B1FF9D0B6C_6031_UN" | "CCC(CC(=O)OCCC1=C[N](C)N=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0A9ED09467A4C5F3_C2653BD87B991470_6031_DP" | "CCC(CC(=O)OCCC1CSCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0A2BA347D634A303_EFA94C736B7B5D79_6031_UN" | "CCC(CC(=O)OCC2CCC1CC1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"2537620CAD11E62C_21276481184D2DD0_6031_UN" | "CCC(CC(=O)OCC1(OC)CCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"98BEDB90E5266629_794A95F6D71BD56E_6031_UN" | "CCC(CC(=O)OCC(C)CC(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"DBAC2776CADEE934_807B02850578FF49_6031_UN" | "CCC(CC(=O)OCC1=CC(=NS1)OC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"96F8FC07F39072BB_5527182C4BBEDE1C_6031_UN" | "CCC(CC(=O)OCC(CC)CC(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"34906B2295163B14_2207E467F2657A22_6031_UN" | "CCC(CC(=O)OCCC1=NN=C(C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6477060C58D95D3C_731CDAB00C832871_6031_UN" | "CCC(CC(=O)OCCC(C)(C)C1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
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