product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"AF463C0A6BC3DBB7_CEFA57B0C6952E23_6031_UN" | "COCCNCCC(=O)OCC1=C(C)N=C2[N]1N=C(C)S2" | 21 | "0BBE87B2D07111D9" |
"F65F647FFAB40374_24B832A2758FD505_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(C=C1)[N](=O)=O)Cl" | 21 | "0BBE87B2D07111D9" |
"2D3410DAD5D0747D_66D96E7859F0EAE2_6031_UN" | "COCCNCCC(=O)OCC1=NN=C2C=C(Cl)N=C[N]12" | 21 | "0BBE87B2D07111D9" |
"55A0EAC34AF35A1E_D391BE4B134C3BC8_6031_UN" | "COCCNCCC(=O)OCCCC1=CC(=C(C=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"7AF06B9229C8716D_81825B886230DE33_6031_UN" | "COCCNCCC(=O)OCC2COC1=C(C=CC=C1)O2" | 21 | "0BBE87B2D07111D9" |
"2407B24FE73B332D_5096D0F77131644A_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C=C1)[N](=O)=O)C" | 21 | "0BBE87B2D07111D9" |
"39F078769D207674_2636CACDE7B7A244_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=C(C=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"D2956D23FE258E07_03D1907B5523C605_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(SCCC)C=C1" | 21 | "0BBE87B2D07111D9" |
"B114CA107C54900F_0C387C6E5FDA87A4_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=N1)C(OC)=O" | 21 | "0BBE87B2D07111D9" |
"27065648E6FE8C48_C1ABB8DDB4EED065_6031_UN" | "COCCNCCC(=O)OCC1=NN=C([N]1C)C2CCC2" | 21 | "0BBE87B2D07111D9" |
"30F1B6BCCDE95272_80971124C38D103F_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=CC(=C1)Br)[NH]2" | 21 | "0BBE87B2D07111D9" |
"A206575F27AF442E_B4B9CEE1C11362F3_6031_UN" | "COCCNCCC(=O)OCCCN1CCCCCCC1" | 21 | "0BBE87B2D07111D9" |
"B0404162D77408EA_A850E014BB826BB7_6031_UN" | "COCCNCCC(=O)OCC2=C1OCCC1=CC(=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"91D9AD88B409DBCF_E5029177813B3BBB_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(SC(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"A2233FAB589E60F0_32E9FFB473BD07A3_6031_UN" | "COCCNCCC(=O)OCC1CCC2(CC1)OCCO2" | 21 | "0BBE87B2D07111D9" |
"712A707C60C0F00A_ECC3F3F22099E01F_6031_UN" | "COCCNCCC(=O)OCC1CCOC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"4A10AD2C5B043664_5C117DE0151CB171_6031_UN" | "COCCNCCC(=O)OCCOC1=C(C)C=C(C=C1)N" | 21 | "0BBE87B2D07111D9" |
"8778C90028739733_3069E8E8B0ED51E0_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=N1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"74692A02E7ABFD71_3E89B04F07B8511A_6031_UN" | "COCCNCCC(=O)OCCCSCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"4EA73A2969240528_E1A676CA82D21A92_6031_UN" | "COCCNCCC(=O)OCCC1=CC=C(C=C1)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"73C901714D5B1B07_52DDBC41D9B20D87_6031_UN" | "COCCNCCC(=O)OCCN(C)C1=CC=C(C=C1)N" | 21 | "0BBE87B2D07111D9" |
"261A8BDAF7EA4EE4_A1F71CC2173F69CD_6031_UN" | "COCCNCCC(=O)OCCOC1CCCCC1CC" | 21 | "0BBE87B2D07111D9" |
"9B69F171E3F590AF_3CF6B4A976D27E8F_6031_UN" | "COCCNCCC(=O)OCC1=C(C)OC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"93E6931A3DEFAE91_F6DFAE7FF6427C0D_6031_UN" | "COCCNCCC(=O)OCCCC1=CN=CC(=C1)OC" | 21 | "0BBE87B2D07111D9" |
"B9C86F4747DD1072_41492EC17F3A63C7_6031_UN" | "COCCNCCC(=O)OCCN1C(NC(C)(C)C1=O)=O" | 21 | "0BBE87B2D07111D9" |
"1996EBCDB7A34A70_FCE426FA2F8DB2FD_6031_UN" | "COCCNCCC(=O)OCC1=C(OC(C)C)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"B36EFFC0B976BE06_9C26B520A8C37FE0_6031_UN" | "COCCNCCC(=O)OCC1(CC(OCC)C1(C)C)N" | 21 | "0BBE87B2D07111D9" |
"45F9335BD5A0B2C5_EE398C77B1A2CAAC_6031_UN" | "COCCNCCC(=O)OCC2=C1C=CC=NC1=CC=C2" | 21 | "0BBE87B2D07111D9" |
"22A7535F5E580FE4_1F77D7305E5E5DD5_6031_UN" | "COCCNCCC(=O)OCC(C)NC1CCN(C)CC1" | 21 | "0BBE87B2D07111D9" |
"6D9F31BF5C998709_E40E2A7E22D75172_6031_UN" | "COCCNCCC(=O)OCCNC1(CCCCC1)C#N" | 21 | "0BBE87B2D07111D9" |
"5651C55D0AF876ED_2AD4A91F457DD1E5_6031_UN" | "COCCNCCC(=O)OCC(NC)(C)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"A7C1A9D4DC16311D_74E1DE066E767968_6031_UN" | "COCCNCCC(=O)OCC(NCC)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"0AD419C5FDBFBEEC_82C244BD21B39832_6031_UN" | "COCCNCCC(=O)OCC(CC1=CC=C(C)C=C1)N" | 21 | "0BBE87B2D07111D9" |
"AD10F7B939B09843_21723E19DA3F57F0_6031_UN" | "COCCNCCC(=O)OCCCNCC1=NC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"0D909AB8C222B9CE_EF45B64D1ED6E5ED_6031_UN" | "COCCNCCC(=O)OCCNC1CCCCCCC1" | 21 | "0BBE87B2D07111D9" |
"EC19F311D824A3A9_43D8951110E361CD_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"72D3DCCF18E09C03_ED3CBCC3D455689A_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(N=C(C=C1)Cl)[NH]2" | 21 | "0BBE87B2D07111D9" |
"FF878A88122AB2F0_69859E36EF482725_6031_UN" | "COCCNCCC(=O)OCC(CC1=C(C)C=CC=C1)N" | 21 | "0BBE87B2D07111D9" |
"6FE2EBE749A9E885_1208F5A915A4DA2D_6031_UN" | "COCCNCCC(=O)OCCOCC(F)(F)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"920EAFF06EB562E3_9AFAA8FBDDAB1284_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)CCC#C" | 21 | "0BBE87B2D07111D9" |
"F7F8CEAE0E0E3E41_225B3F56F9F1452D_6031_UN" | "COCCNCCC(=O)OC[C@H](C)OC1=CC=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"CE6CA80249106828_A396A5D0575668F3_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC(=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"A2C5A390DF18772C_DC473139EFE05658_6031_UN" | "COCCNCCC(=O)OCCNC1CCC(CC)CC1" | 21 | "0BBE87B2D07111D9" |
"202E4A0E7972F1EC_ECD12F2969968D48_6031_UN" | "COCCNCCC(=O)OCCC1=CC(=C(C=C1)N)OC" | 21 | "0BBE87B2D07111D9" |
"3CC10A7C1A689608_85E93E0A94461C0C_6031_UN" | "COCCNCCC(=O)OCCNC(C)C1CCCCC1" | 21 | "0BBE87B2D07111D9" |
"417878DBD4D441C9_477D3A78A588E4B0_6031_UN" | "COCCNCCC(=O)OCC(CN)CC1CCOCC1" | 21 | "0BBE87B2D07111D9" |
"F71E91319F163960_533D1187DEDC100B_6031_UN" | "COCCNCCC(=O)OCCSCCCCCCCC" | 21 | "0BBE87B2D07111D9" |
"83F97107964CE50B_BDF982C21E3FE172_6031_UN" | "COCCNCCC(=O)OCC1CCC(CC1)OCC#C" | 21 | "0BBE87B2D07111D9" |
"F70344833B15BAD8_1B73CB73CE92E200_6031_UN" | "COCCNCCC(=O)OCC(N)CC1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"CBD7CDEC4416D599_F3A6ADEEEDDE05B7_6031_UN" | "COCCNCCC(=O)OCCN(C)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"E64BA3E6B238B584_3238859F834CB9A8_6031_UN" | "COCCNCCC(=O)OCC(CN)CC1CCCCC1" | 21 | "0BBE87B2D07111D9" |
"54C200AD8B7BFF57_29660B8C7D972E9E_6031_UN" | "COCCNCCC(=O)OCC(CN)CC1=CN=CC=C1" | 21 | "0BBE87B2D07111D9" |
"A41A42E22CE9D113_99517D2ECA410B05_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC(=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"7BAE774CDD457D50_041FA61D13A9C7EF_6031_UN" | "COCCNCCC(=O)OCC2CCC1=C(C=CC=C1)C2" | 21 | "0BBE87B2D07111D9" |
"A99EBA1F196D0513_2708435CBED08FAB_6031_UN" | "COCCNCCC(=O)OCC1=NC=C(C(C)(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"E4FF85B464EBDDBA_061F0F0434DC8090_6031_UN" | "COCCNCCC(=O)OCCSC1=CC(=C(C=C1)N)C" | 21 | "0BBE87B2D07111D9" |
"D92A3E6361FC4BFB_182D9EB4B3E717D7_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=C(C=C1)Br)S2" | 21 | "0BBE87B2D07111D9" |
"4D755F3032E9A6E2_211D79F2835BE05C_6031_UN" | "COCCNCCC(=O)OCCOC1=CC(=CC(=C1)C)N" | 21 | "0BBE87B2D07111D9" |
"1EE4B5EE4CE55AF3_81E257EB87E41FC3_6031_DP" | "COCCNCCC(=O)OCC(CN)CC1=CC=NC=C1" | 21 | "0BBE87B2D07111D9" |
"55CA4A9D1AB96B2B_FCE2ED411CE7E2C9_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(N=C(C)S1)C=C2" | 21 | "0BBE87B2D07111D9" |
"C12AEBD8BA2F3A99_FECD7A5443294110_6031_UN" | "COCCNCCC(=O)OCC=CC1=CC=C(CC)C=C1" | 21 | "0BBE87B2D07111D9" |
"894500F3BDCCC650_4BC758F80F305B04_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC=CC(=C1)C" | 21 | "0BBE87B2D07111D9" |
"CFE23C54D91FCD0D_4B6CC848AE142242_6031_UN" | "COCCNCCC(=O)OCC[N]1C=C(C(OC)=O)N=N1" | 21 | "0BBE87B2D07111D9" |
"9670649697DBC4D6_AA30CCFC0F21FBDC_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(C(C)(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"74D69C9A06CEEE12_8232C5620F951400_6031_UN" | "COCCNCCC(=O)OCC1=C[NH]C2=C1C(=CC=C2)F" | 21 | "0BBE87B2D07111D9" |
"0E773832E35433E9_88C320415ABFB031_6031_UN" | "COCCNCCC(=O)OCCNCC1=C(N=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"C5A44C43D21DD685_6CBD8C6A874F2748_6031_UN" | "COCCNCCC(=O)OCC(N)C1=C(C=CC=C1Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"68ACF5F8D8B1D6BF_9B1B4C3693596520_6031_UN" | "COCCNCCC(=O)OCC(N)CC1=CC=C(C=C1)I" | 21 | "0BBE87B2D07111D9" |
"F32418B7B0ECAB79_F3ED055545A6C8F9_6031_UN" | "COCCNCCC(=O)OCCCOCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"A93F1898744E44E8_81A08C4262980F7B_6031_UN" | "COCCNCCC(=O)OCCNC(C)C1=CC=C(Br)S1" | 21 | "0BBE87B2D07111D9" |
"B9CA3B984CB4D955_A006A14DEBC3FE1A_6031_UN" | "COCCNCCC(=O)OCCNCC1=C[N](CC)N=C1" | 21 | "0BBE87B2D07111D9" |
"3D6B4B07651756D1_3367A23921277212_6031_DP" | "COCCNCCC(=O)OCC(CC1=CC=N[N]1C)CN" | 21 | "0BBE87B2D07111D9" |
"DF5A9A9411F3783D_4E2DFC610B69BA9F_6031_UN" | "COCCNCCC(=O)OCC1CCN(C(OC)=O)CC1" | 21 | "0BBE87B2D07111D9" |
"63C55B523165DBFB_2CAF8E9D013344F5_6031_DP" | "COCCNCCC(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"725DD84A58178BE8_F278DDAD01754F70_6031_UN" | "COCCNCCC(=O)OCCC(N)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"4EF3B3AA047B5EFC_BD10F788A9266848_6031_UN" | "COCCNCCC(=O)OCCC1(CCC#C)OCCO1" | 21 | "0BBE87B2D07111D9" |
"0B80A08805743FB8_45F5D2A87887D7E8_6031_DP" | "COCCNCCC(=O)OCC(CN)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"3F17488DAEAED4CE_CBC5A7914F12976D_6031_UN" | "COCCNCCC(=O)OCC(C)OCC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"7EA4D9CAAA766152_6DE44D1F5A7AB58E_6031_UN" | "COCCNCCC(=O)OCC1=NC2=C(N=N1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"B41760C72666BE4B_4975CD73895FB00F_6031_UN" | "COCCNCCC(=O)OCCC(C)(C)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"98BDCBFB5BE05057_5518C4592D228F87_6031_UN" | "COCCNCCC(=O)OCCOC1(CN)CCOCC1" | 21 | "0BBE87B2D07111D9" |
"E7AEF4569AAD7D06_E52D25F73DC08740_6031_UN" | "COCCNCCC(=O)OCC1(N)CC2=C(C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"058D93EC7A267331_0401E8AF6A8AAFFC_6031_UN" | "COCCNCCC(=O)OCC(N)C1=C(C(=CC=C1)Cl)F" | 21 | "0BBE87B2D07111D9" |
"026290D760821E31_F665E4E87540AA8E_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=C(C=C1)Br)O2" | 21 | "0BBE87B2D07111D9" |
"154CB5F41A149257_36E224134E89D59C_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=CC=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"ECB6693A20FD6A25_380AE61B76E3F5D2_6031_UN" | "COCCNCCC(=O)OCC1C(CCNC1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"416413AF1758C1E9_561CEF7607C973A7_6031_UN" | "COCCNCCC(=O)OCC(C)(N)C1=CC=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"24ED6549A04C9BB5_6C62A16EF712CF05_6031_UN" | "COCCNCCC(=O)OCCCOC1=CC=C(N)C=C1" | 21 | "0BBE87B2D07111D9" |
"C0DBA73726D60D0F_865E9A3AF92A67C1_6031_UN" | "COCCNCCC(=O)OCC=CC1=CC(=CC(=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"FF246043F30ED520_D073121179313DCD_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=CC(=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"177F9A4F8D659FAC_FB4A75F3946623C7_6031_UN" | "COCCNCCC(=O)OCC(C)(CN)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"4D930BC905F661CF_3E097AF52CA91DAF_6031_UN" | "COCCNCCC(=O)OCC1CCN(CC(F)F)CC1" | 21 | "0BBE87B2D07111D9" |
"3B99DD8DFE008707_255A6CDC6C716FB7_6031_UN" | "COCCNCCC(=O)OCCC2=C[N]1C=CC=CC1=N2" | 21 | "0BBE87B2D07111D9" |
"522E18A96FD41AF3_C75DFA55487F01DF_6031_UN" | "COCCNCCC(=O)OCCOC1(CCOCC1)C#N" | 21 | "0BBE87B2D07111D9" |
"7D0FA65691F13700_BBB02C926BFC86AB_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(C=CC(=N1)Cl)O2" | 21 | "0BBE87B2D07111D9" |
"35BD1DA8ED10E2D7_1CB7BCBB2D0EA517_6031_UN" | "COCCNCCC(=O)OCC=CC1=CC(=C(C=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"681E83E91EC025BD_02F3D33B7F6BC1A4_6031_UN" | "COCCNCCC(=O)OCC(C)(C)C(N)C1=CC=CS1" | 21 | "0BBE87B2D07111D9" |
"4DFCC5EC4EE1D342_00DE612D7E115EF0_6031_UN" | "COCCNCCC(=O)OCC1=CC=C([S](C)(=O)=O)C=C1" | 21 | "0BBE87B2D07111D9" |
"5D869EA268633035_F1CB56700FBCBCAE_6031_UN" | "COCCNCCC(=O)OCC1=C(OC)N=C(C=C1C)C" | 21 | "0BBE87B2D07111D9" |
"39BC2C22D01A415A_F5F068C3BF57B360_6031_UN" | "COCCNCCC(=O)OCC1=CC(=NC=C1)OC(C)C" | 21 | "0BBE87B2D07111D9" |
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