product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"A27DA53468949439_39E604B210592C21_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC[S](C)(=O)=O" | 21 | "49DD8CBBE8A4AED6" |
"CB17EC97C1A7A4E9_F730E1C238337B88_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C[N]2C" | 21 | "49DD8CBBE8A4AED6" |
"1F2CF85C1DE6A5F9_15E7AED50B5F97FE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCN(C)C2" | 21 | "49DD8CBBE8A4AED6" |
"B2E691F1703F58B0_C1EDF9D2E43A42E0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC)(C)CN" | 21 | "49DD8CBBE8A4AED6" |
"F4D328339CDA66BE_F6E72C8D42ACC902_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CCCC2" | 21 | "49DD8CBBE8A4AED6" |
"B55E983B9BEF17E3_8C2E501839B2A757_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOC2CCC2" | 21 | "49DD8CBBE8A4AED6" |
"CBBDBA3369675B1B_6C6BB59D8464FC6A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)C)CN" | 21 | "49DD8CBBE8A4AED6" |
"08D51F7551446295_16873CD3B3D8DC8E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(N)CC2CC2" | 21 | "49DD8CBBE8A4AED6" |
"2B58035B5E1A695A_5422C9ECC7813091_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=CN=C2" | 21 | "49DD8CBBE8A4AED6" |
"CCCA0B2B56A05FCB_B2B96F7C37845884_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=C[N]2C" | 21 | "49DD8CBBE8A4AED6" |
"781B8FE02B6834F3_BE407B6C8DF48275_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC=N[N]2C" | 21 | "49DD8CBBE8A4AED6" |
"9595DED457DE4235_06101441E6AB2436_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CBr)COC2" | 21 | "49DD8CBBE8A4AED6" |
"ACE9D21085AC7CF7_C9BF3250A3DA7DE9_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(CC)C)N" | 21 | "49DD8CBBE8A4AED6" |
"3D4FE32A997996B0_DAFE2081AF76A833_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CN)CC=C" | 21 | "49DD8CBBE8A4AED6" |
"1DCB84AB78F24106_34018D60CBDBCC40_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CCOC2" | 21 | "49DD8CBBE8A4AED6" |
"8DC4725C296848D4_1C6F6873AFA42909_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(SN=N2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"E53668DAE7DA1682_9EAEBFB7BE51830F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CSCCN2" | 21 | "49DD8CBBE8A4AED6" |
"EDF3C3DCD6D20A2B_AE3AFDB5FBD77144_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCCN" | 21 | "49DD8CBBE8A4AED6" |
"F3B36F441AE51048_E5F27BBA488A9319_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CC)CC" | 21 | "49DD8CBBE8A4AED6" |
"E1A65E2A00416E01_3C43FD96CFDFD386_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C(C)S2" | 21 | "49DD8CBBE8A4AED6" |
"81AD1FD6F4716A7A_643DD450A01D2223_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=C(C)O2" | 21 | "49DD8CBBE8A4AED6" |
"D1089C7DC6A2B778_868A9C92381EAE1B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNC2COC2" | 21 | "49DD8CBBE8A4AED6" |
"1E0E89E05BE721AA_D307A3DD46A0375E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCC(C)=O" | 21 | "49DD8CBBE8A4AED6" |
"D28B09FEEC32DB65_3ACB739620271CCC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)C=CS2" | 21 | "49DD8CBBE8A4AED6" |
"CD89169F9C679742_109F7AAC42CD71C0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCCCN" | 21 | "49DD8CBBE8A4AED6" |
"713BF4AD23D37C91_D93138B78CB9063D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C[N](C)N=N2" | 21 | "49DD8CBBE8A4AED6" |
"CE16624571FBBB1C_45CD64919AD675C2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)CCCN" | 21 | "49DD8CBBE8A4AED6" |
"F0A9EF6E41C98A8A_322CA7A34A628F72_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)ON=C2" | 21 | "49DD8CBBE8A4AED6" |
"BC68DDB2B1EE7A14_81F3032E53A6922D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCSC" | 21 | "49DD8CBBE8A4AED6" |
"AC696C9CC158142F_6D64B339C0242FA9_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CN)CCC2" | 21 | "49DD8CBBE8A4AED6" |
"86A5CB3596C1B14D_E869FBA29DD20CD8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=N[NH]C(=N2)N" | 21 | "49DD8CBBE8A4AED6" |
"11F8F221FC6CBA65_4CC25FC6270C3303_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC#C[Si](C)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"DAEF6B4F3BF75B8A_7E6DD0E7F41D7932_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CCCN2" | 21 | "49DD8CBBE8A4AED6" |
"51F4FFF84FBB362F_4EC397436A0282B2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C=CS2)Br" | 21 | "49DD8CBBE8A4AED6" |
"A8A7390339655CEE_482587F034DFEF58_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCC#C" | 21 | "49DD8CBBE8A4AED6" |
"73584B54FDC16439_65C68017F8FA8915_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=N[N](C)C=C2" | 21 | "49DD8CBBE8A4AED6" |
"3E385411C3E7317E_8428FAAACB09ED60_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)(C)CC#N" | 21 | "49DD8CBBE8A4AED6" |
"7A43451D0884BCD3_DF0C40B6E1344537_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=C(Br)S2" | 21 | "49DD8CBBE8A4AED6" |
"2179D9A8572A8B93_8C5050A1D5D67067_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC=C(Cl)S2" | 21 | "49DD8CBBE8A4AED6" |
"EDCF4DCB7FAE69F2_ED28C39CB1B69489_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCC#CC" | 21 | "49DD8CBBE8A4AED6" |
"A1D57105725764B0_954B88286ACC573C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H](C(OC)=O)N" | 21 | "49DD8CBBE8A4AED6" |
"E886A720F9D4BFFE_231D16A6159B5ED0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H](N)C(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"0EAC8588AD564530_87677AA22322C5E0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=COC=C2" | 21 | "49DD8CBBE8A4AED6" |
"3848F838B43B909B_358311E6432A773D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCC(C)(C)N" | 21 | "49DD8CBBE8A4AED6" |
"ABCBED770E29BDCD_EB200DBBEFCF0186_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC2C(C)C" | 21 | "49DD8CBBE8A4AED6" |
"3D84059BAB138FA1_4191955D440E4C1A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCC(F)F" | 21 | "49DD8CBBE8A4AED6" |
"A4563417685A53FA_D5E15894820CC70F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC2(CC)C" | 21 | "49DD8CBBE8A4AED6" |
"1F41C41538BAF9F4_29E01C9D9D0769EB_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H](N)C(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"FDCEC230FAEDC0EC_1098FC41EAA558C2_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC=CC)N" | 21 | "49DD8CBBE8A4AED6" |
"31804AACBC046E9E_77C902419CF28D62_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCC2CC2" | 21 | "49DD8CBBE8A4AED6" |
"87AD4A834DC6428A_888B1A0CCBB4BB09_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCSC(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"360F5688DCBB6C38_52F2DE8252F50758_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC(C)C)N" | 21 | "49DD8CBBE8A4AED6" |
"EC3297F23619663E_DC5599CD48EB31F1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CNC(=O)O2" | 21 | "49DD8CBBE8A4AED6" |
"EFD1EE5B1EB26578_D5C9ACCE6E6B80A1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CN(CC)C2" | 21 | "49DD8CBBE8A4AED6" |
"5EB71FD650755912_3F7E0F32E9DC5CE7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CCC2)C#N" | 21 | "49DD8CBBE8A4AED6" |
"E8FD8499997DE454_922477D6B6B0B229_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(N)CCCC2" | 21 | "49DD8CBBE8A4AED6" |
"09D66E41A895F21F_119DF9CBD4C34698_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"484E25CDDF30EBCD_F07A79B03D7513CF_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC)(C)C=C" | 21 | "49DD8CBBE8A4AED6" |
"F1203D3760160EDD_16E5029A229C04A7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CCCCO2" | 21 | "49DD8CBBE8A4AED6" |
"B2A9A4FBB48BC22E_9F8DC7607C7B94B6_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC23C(C2)CNC3" | 21 | "49DD8CBBE8A4AED6" |
"BAC6CFCC7684122F_5C7BFCE630CA9D46_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNC2CCC2" | 21 | "49DD8CBBE8A4AED6" |
"750E787D550FDBE7_25CB063A26D86627_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CNC)CC2" | 21 | "49DD8CBBE8A4AED6" |
"B85892C6C784AA28_7B1AC21EC5CA3626_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@@H]2CCCCN2" | 21 | "49DD8CBBE8A4AED6" |
"7B367E722426089C_2255A0422BB5C2C2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCCC2C" | 21 | "49DD8CBBE8A4AED6" |
"568F9A5DCEC7CF92_2397866F5CD50A0C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(OC)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"ADA6E8800E7872EB_46CAA95924470D60_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCNC2C" | 21 | "49DD8CBBE8A4AED6" |
"6DE6097F92D5E821_D5F6D0CD69122B15_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=NS2)C" | 21 | "49DD8CBBE8A4AED6" |
"FE93F74BAD49FB86_42276745DC818EAB_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(C)C)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"8A072C2015E60D6B_3C0A97E19381ABBB_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"7D62B23F3E7AFCAE_F484A24FA817131E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2NCCOC2" | 21 | "49DD8CBBE8A4AED6" |
"DC730AD96E761F07_E9A18CFC210576AA_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC2OCC" | 21 | "49DD8CBBE8A4AED6" |
"F1B5D4C79737CDD1_CEDD06FE4751FD20_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC2=C(C)OCC2=O" | 21 | "49DD8CBBE8A4AED6" |
"C7679BE117088F2D_8F45F7FD444841FB_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C=CS2)Cl" | 21 | "49DD8CBBE8A4AED6" |
"7E39A035689887FE_7D78F0F9A747432C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCNC" | 21 | "49DD8CBBE8A4AED6" |
"AFFFE60305FFBFFE_E8C1F43EBCA522A9_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[N]2C=CN=C2" | 21 | "49DD8CBBE8A4AED6" |
"3C11A25F66DC1990_C33B7225AD89FF03_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CC2)C(F)F" | 21 | "49DD8CBBE8A4AED6" |
"E901DD2538E624F9_21820BAD34221D77_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NSC(=C2)C" | 21 | "49DD8CBBE8A4AED6" |
"A93A8D64EEA9B009_C76A6A141213DA6C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(C)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"7D790022579E94C6_487850717B2EA45F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C[NH]C(=N2)C" | 21 | "49DD8CBBE8A4AED6" |
"6D370442869FDBFD_1AB085E981B862CD_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC#CC(F)(F)F" | 21 | "49DD8CBBE8A4AED6" |
"56FFC2003EB428C0_40C5FF12FD83AE45_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC(=NS2)C" | 21 | "49DD8CBBE8A4AED6" |
"FC71DB1724F89A91_E0FF9DCF70E0704E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC3CC2(CC2)C3" | 21 | "49DD8CBBE8A4AED6" |
"1F7B89DA7B449319_AE947E90643E46F6_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)[S](=O)(=O)C" | 21 | "49DD8CBBE8A4AED6" |
"CB99C26226F92BC9_85101D215C994919_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=NC=CS2" | 21 | "49DD8CBBE8A4AED6" |
"B9511886D1807B07_7B7DB9997862A234_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CCOC)N" | 21 | "49DD8CBBE8A4AED6" |
"94301E72C8AC6C46_6D3A532F160EE08C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CNCC2)F" | 21 | "49DD8CBBE8A4AED6" |
"37FFFBD23826F7D9_3489655005A7E81B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C(C)C)CC2" | 21 | "49DD8CBBE8A4AED6" |
"2F9F44148D35E839_E60891503A9683A9_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CC(C)(C)C2" | 21 | "49DD8CBBE8A4AED6" |
"C7C5B366A3DC1AEF_F7FA7EDBDF45F6F2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CC(C)C)C" | 21 | "49DD8CBBE8A4AED6" |
"97E636CAD75C4037_280D06CCC298FC89_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(COC)CC2" | 21 | "49DD8CBBE8A4AED6" |
"C679ECCE2122AF2A_98F38555C596E68B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCCNC" | 21 | "49DD8CBBE8A4AED6" |
"C6E7EB8ED076F752_BA79076F85E25A8A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(SC)CCC2" | 21 | "49DD8CBBE8A4AED6" |
"A6E0C112BF3A9262_61FCCAABE99C9873_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCOCCN" | 21 | "49DD8CBBE8A4AED6" |
"F0712CAA7237D0E7_6F6BC81717F5293F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(N(C)C)CC2" | 21 | "49DD8CBBE8A4AED6" |
"067515D00A907335_C735DF85C5F756A5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCOC2C" | 21 | "49DD8CBBE8A4AED6" |
"7FCB75FFEC834DAC_FA6EAFAC6A206082_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CSC(=N2)N" | 21 | "49DD8CBBE8A4AED6" |
"E5FEAC39DE50D800_B27DDE4DC40754A4_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN2CCOC2" | 21 | "49DD8CBBE8A4AED6" |
"A8869AC02448192E_4EF635757D834ED0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(COC)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"C0358FC5E9DC5142_C6BF69867D180143_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2ON=C(C)C2" | 21 | "49DD8CBBE8A4AED6" |
"F11A5ADB1B7F23CF_D54C1A1974EE0CA7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOC(NC)=O" | 21 | "49DD8CBBE8A4AED6" |
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