product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"ED6C95CA6C610CFD_B1B815B3BCC90430_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC=C(C(OC)=O)C=C1" | 21 | "2E471FBA68EACE92" |
"FD02F38015C0F541_EA7F1DA3FE1231CD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=C(C=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"094DAA85B1C5C786_D8DB3E6C6EE74600_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(NC)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"7E76235DD6B67256_052FA252F9508865_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=CC=C(C=C1)C#N" | 21 | "2E471FBA68EACE92" |
"EA50C10EC40C23CE_AFF02AE0603768AF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=C(C=N1)Br)[NH]2" | 21 | "2E471FBA68EACE92" |
"C6136BB9F9F01F15_25D4B03583B602B3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C(C)C1=CC=CC=C1)N" | 21 | "2E471FBA68EACE92" |
"553673AB12E28F79_3460E7CB9A0AE631_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC#CC1=CC=CC(=C1)OC" | 21 | "2E471FBA68EACE92" |
"65DE3419F23FA411_F40CB4A008203430_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCN(C1)C2CCCC2" | 21 | "2E471FBA68EACE92" |
"0C6745DB93B4FFBB_3B4B9FCC03C25C92_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C1C=CC=C[N]1C(=N2)C" | 21 | "2E471FBA68EACE92" |
"3978462C444CF467_A4E0CDE992AF34B0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[N]1N=CC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"A8CF11823064B7F1_813C6972D72E6C34_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1=C(OC)C=CC=C1)N" | 21 | "2E471FBA68EACE92" |
"2A9100742DDBCE7F_A51D15D4CB42D84F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOCC[N]1N=C(N)C=C1" | 21 | "2E471FBA68EACE92" |
"780984E7FEAC5C1B_EF757DDADE683A58_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=C(C=CC=C1F)F" | 21 | "2E471FBA68EACE92" |
"99EA1AD87B3DAFB7_4CF702459AAFE6ED_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C)C2=C(O1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"83D782D8CD63DF1F_BFFC7EA6C4731CC6_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H](C)NCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"767B6121EE369A6E_BDB9EC0B980C8835_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CC(CC(C)C1)(C)C)N" | 21 | "2E471FBA68EACE92" |
"89875FCA19B1202A_316ED258654067A8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1=CC=CC(=C1)OC" | 21 | "2E471FBA68EACE92" |
"8617D0F72A93FFBF_4E8EABC5FE9A997C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)COC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"F5B60A28442AA176_9261340EF83863EE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN1CC2=C(C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"DA0676E494F9DA60_AA1C4D5EA51257CB_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1CCCN1C(C)C(=O)O" | 21 | "2E471FBA68EACE92" |
"F46A7FC24B62D054_65D7FDF6797857F4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CC1=CC=CC=C1)C#N" | 21 | "2E471FBA68EACE92" |
"57A1D7E7BD3BC3E7_62EDB2B961DAA91F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNCC1=CC=NC=C1" | 21 | "2E471FBA68EACE92" |
"732D8B379D3A566A_8974FEC11F984367_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OC)C=CC=C1OC" | 21 | "2E471FBA68EACE92" |
"25B0007DBE3FBCA6_8FB01F0099282446_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1)CN(C)C" | 21 | "2E471FBA68EACE92" |
"5E2E485AA2CE8B3C_D9AC9DFD49BBFCC4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C[N]1C=CN=C1C(=C2)Cl" | 21 | "2E471FBA68EACE92" |
"2C3F8765103AB079_06814EE47E48C58C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CSC(=N1)C(OCC)=O" | 21 | "2E471FBA68EACE92" |
"F588131DEA14974B_EB87B4F4DBBF334B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C(C=C1OCOC1=C2)Br" | 21 | "2E471FBA68EACE92" |
"41A1C5AFB8CA4AF0_3738E8867C30434A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CSC1=C(C=CC=C1)O2" | 21 | "2E471FBA68EACE92" |
"4840148B1599177A_AD0550E9207297CB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=C(C=C1)F)O2" | 21 | "2E471FBA68EACE92" |
"5A61DB09B5B210C2_199C3419B6AA773C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(C=C1)B(O)O)Cl" | 21 | "2E471FBA68EACE92" |
"B029EB986C1A6ED8_C97D1F891B857640_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=CC(=C1)N)O2" | 21 | "2E471FBA68EACE92" |
"E6549EE660F90E08_2C83A3D78B5055A5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCC1=CC(=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"66F5F2AF2FA3C281_06469EF77AC83E83_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1=NN=C(C)[N]1C2" | 21 | "2E471FBA68EACE92" |
"F834E3DA9112051E_5B5CC9EB85DBA3C4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN(C(CCCC)=O)CC" | 21 | "2E471FBA68EACE92" |
"0CEF1FDF5DA5BF88_6578FC4C027B2C81_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"180614C5BA4A7826_ADA8751536F245B6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNCC1=CN=CC=C1" | 21 | "2E471FBA68EACE92" |
"FB0565C498B8E99B_272ACA1AE26E53C8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(C)C=CC=C1[NH]2" | 21 | "2E471FBA68EACE92" |
"4EC5C64E81C67161_829BC3FCB0A135EE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCSCC1=CC(=NC=C1)N" | 21 | "2E471FBA68EACE92" |
"0DAD5B700D9D3D22_BBC955BC85DBC275_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)OC(F)F" | 21 | "2E471FBA68EACE92" |
"EEC68D97B188A240_32C63CAD4B5D8D79_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCCCCCCCC" | 21 | "2E471FBA68EACE92" |
"04CBC8B677795DFB_4F1662AC23143A05_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC(=C1OCOC1=C2)Br" | 21 | "2E471FBA68EACE92" |
"A36EEC6D94653E6C_64A36263813503BA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=NO1)C2=CSC=C2" | 21 | "2E471FBA68EACE92" |
"2471DD1425434D48_59E127DDA52D013D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"CE5D727C4BB1530B_5787D8E1413D169A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"FF733A146C454704_9A8D88B704D9CF4C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCCC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"9B1D54F7D4CEA90F_FBDDB85811A53EEE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(O1)C2=CC=CO2" | 21 | "2E471FBA68EACE92" |
"6F6D3A008CFDCCE6_1FB2728A4DE61EBB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN1CCC(CNC)CC1" | 21 | "2E471FBA68EACE92" |
"8D1B7090823C8166_8E5B6A101504BB3A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CC1=C(C=CC(=C1)Br)O2" | 21 | "2E471FBA68EACE92" |
"B8D51F7290B81C5C_271566CF834E57B9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC2=C(C=C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"A50E74823EF5232C_1E1783024313C199_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(CN(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"06204384759E32B0_3BD9587F2EAD0934_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)SC(F)F" | 21 | "2E471FBA68EACE92" |
"E9EE7F21E20DC935_9405D6AF98BD30ED_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CNC1=C(C=CC=C1)C2" | 21 | "2E471FBA68EACE92" |
"D7A81F8CDBBAF10F_6C037AB0711D0855_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CCC)N1CCNCC1" | 21 | "2E471FBA68EACE92" |
"C491173165F9AFF3_B71F3379E4122B47_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=CC=C(C=C1)Br" | 21 | "2E471FBA68EACE92" |
"7119AA2B43CB2C1E_B7AC465E0D8E1458_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(C=CC=C1Cl)[NH]2" | 21 | "2E471FBA68EACE92" |
"D249DB0982CCB2B1_24E1DB6B20971BDB_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1CCCN1C(C(O)=O)=O" | 21 | "2E471FBA68EACE92" |
"3070B0217143068E_C12671F68DDAE279_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=CC(=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"966C3C9B7DA637A3_106D8D6984A8778A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1OC2=C(NC1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"FCC37F5096CA2976_225D73C4D107D0B2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=C(CN)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"8D308962700A1BAD_51F7CA534ABE5B94_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1=CC=C(OC)C=C1)C" | 21 | "2E471FBA68EACE92" |
"B9C25DED17562485_470E21AE98CCB274_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C(CC)C)C=C1" | 21 | "2E471FBA68EACE92" |
"C66E3DA0E025549F_20C166449FC3C3AB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)OCC#N" | 21 | "2E471FBA68EACE92" |
"353024C2C41DF932_3189A0622E1357B6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NC)C1=CC(=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"1C52D6107852AA32_994E6299AD40AA4C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC(=O)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"C7FA3E55A2C3F278_D4968435E7E1FFA5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(C=C1)[N](=O)=O)Cl" | 21 | "2E471FBA68EACE92" |
"629396CBA97F03C1_464CA34B3BC2E7DC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1=CC=C(CC)C=C1)N" | 21 | "2E471FBA68EACE92" |
"8FE6B64BA6B28915_FF12ECF1AC9B2E26_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(CN)CC1=CC=CS1" | 21 | "2E471FBA68EACE92" |
"5D793796CC4BEEEE_EB03CFB87E0EF168_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C)N=C2[N]1N=C(C)S2" | 21 | "2E471FBA68EACE92" |
"69978900192D36B3_0141AAAACD140A4E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(C=C1)[N](=O)=O)Cl" | 21 | "2E471FBA68EACE92" |
"8AADD49933067724_4320F670E16B35A9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NN=C2C=C(Cl)N=C[N]12" | 21 | "2E471FBA68EACE92" |
"99C4459101169CFE_F6682643ABD7E483_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1=CC(=C(C=C1)Cl)Cl" | 21 | "2E471FBA68EACE92" |
"891B9815583BDADE_A47BC380DAAB0178_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2COC1=C(C=CC=C1)O2" | 21 | "2E471FBA68EACE92" |
"9C6B461486A0373F_756F48FFC9AABB01_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(C=C1)[N](=O)=O)C" | 21 | "2E471FBA68EACE92" |
"6AFAD8D5EA655057_03CF52C55F2C7D0F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=C(C=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"1853BAEAB1E5AD27_26280873EDB8194E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(SCCC)C=C1" | 21 | "2E471FBA68EACE92" |
"4954B5B31D53A315_29C1E466E74158EF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=N1)C(OC)=O" | 21 | "2E471FBA68EACE92" |
"1A4D7C3894BDA7D4_E45220D50C750F2E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NN=C([N]1C)C2CCC2" | 21 | "2E471FBA68EACE92" |
"8EF4B9A2C6B9996B_A56E892C7B16CF74_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=CC(=C1)Br)[NH]2" | 21 | "2E471FBA68EACE92" |
"E23A9C10D01DF3B7_914056E97988BDB8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCN1CCCCCCC1" | 21 | "2E471FBA68EACE92" |
"E0E6AA202291EE9C_8DA9781C0319B4FC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C1OCCC1=CC(=C2)Cl" | 21 | "2E471FBA68EACE92" |
"625E1A3262B3282D_C0FB097F39A0E4F0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(SC(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"0A61350153616266_171067BCCB26D8E8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC2(CC1)OCCO2" | 21 | "2E471FBA68EACE92" |
"0451A63A9D78317B_C93A6BFA98023F54_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCOC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"B0321131EEF11E69_79E8E5E8AD876E3A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=C(C)C=C(C=C1)N" | 21 | "2E471FBA68EACE92" |
"60B032462A9BE817_159070E008768EAB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC=N1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"91F33BC0277E37BE_1B702847BF238E51_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCSCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"C8DE3D832DCF1EB2_C45FEEC23A49C5D9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC=C(C=C1)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"BE661C3E543F3DDF_772424496129D2CC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN(C)C1=CC=C(C=C1)N" | 21 | "2E471FBA68EACE92" |
"00F8EA9704F541CC_840E84CAAFA4B686_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1CCCCC1CC" | 21 | "2E471FBA68EACE92" |
"321D61098BDB5676_190F2CA1CE49A1C4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C)OC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"D811F71C15352D36_D32636774ED9A346_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1=CN=CC(=C1)OC" | 21 | "2E471FBA68EACE92" |
"FDD3EA2435B761E3_64B0B6C9C7A1BC8C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN1C(NC(C)(C)C1=O)=O" | 21 | "2E471FBA68EACE92" |
"CB4D42B4A0EE85A5_D91DBEF297166DB6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OC(C)C)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"1ECEE34F31922769_B9DF2D281058A0AB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CC(OCC)C1(C)C)N" | 21 | "2E471FBA68EACE92" |
"49284BB8614FDC15_CBC0147F093915E7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C1C=CC=NC1=CC=C2" | 21 | "2E471FBA68EACE92" |
"E7D1A4F6BCB93B58_3A8E4F38E6C5829E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)NC1CCN(C)CC1" | 21 | "2E471FBA68EACE92" |
"329E5A3030335E49_C1F7B2769A4C8E39_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1(CCCCC1)C#N" | 21 | "2E471FBA68EACE92" |
"E33090E84B8C2611_0F2D3117FDE60EAE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NC)(C)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"E62C7601A3DC323A_5118460ED6EDA623_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NCC)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"01CE2FF8FAD2A5CC_A73BDCB599284779_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CC1=CC=C(C)C=C1)N" | 21 | "2E471FBA68EACE92" |
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