smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)C5=C4C=CC=C5 | A99F80E96E147E52_CD34AE9A38E8048B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@]3(C)C4=C(C=CC=C4)F)=O | 8AAD62D1EC6AF178_D0BAB28F214AB836_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3C(N(C(C)C3)C)C)=O | 648A6DB8F60FE2B1_7323E94EB4378A5C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=CC=C(OC)C=C3)CN(C4)C(C)(C)C)=O | F46DD0636EEC47A3_1E1DDD75B5036E20_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CC4=C3C=N[N]4C)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 56D9247E339690C5_EB3AF3E72C43CE17_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC=C3F | 89ED2A835E8E5D76_B08A9F110F6920EC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N[C@H]4C[C@@H]3CC4=O)=O | C1EDFF0441AC8AC8_EB769E05D8EDB789_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CCC)C)=O | 9B178F4E5783686E_043766357AECFCE8_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=C(C)S3)C(OC)=O)[NH]4)=O | 9F19299B85B9FCC1_1E13EFE6DB420BCD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=N[NH]C3=CC=N4 | 9C619405B56328C1_9D44407238449A90_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(CC)C=C3)=O | 10953FB6069C0ACF_186DCD4A69AD1739_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N=C3C=N[N](C3=C4)C)=O | 44A5DAB7E5BCAD42_A2736276A8ECDA68_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CC3)C4=CC=C(C=C4)F | 57FBFDA38DFA4294_307E3A49A40063CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)O4 | 135860E4C42CDD6F_56F1D8016ECFE914_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3CNC3)F)=O | 48FA7F209C02425F_1E3024D9988AE753_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC3CC4=O | 88812CDF1F6AC75C_9F4C923EABB39B7E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(N(C)C=N3)=O)C=C4)=O | 1D13C329D6578E8F_0A2463BDCDC5EBE5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)N=CC=C4 | A95908BEF98D6FA6_BE731E5BF688313F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C4=NC=C(C=N4)F | 515A4DF9E00B07CE_66ED5BCD09921B69_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC=C4[N](=O)=O | 8D618B4BE16B5ABB_BCBBA7FE6EE4D83E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C45CC(C3CNC3)(C4)C5)=O | D04E3F7FA7D04A60_2B565AF2486D2F23_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)N=[N]#N | 1EE990EEB8F4DCDD_6D1D26FEF484DBF4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=N[N](C)C=C3[N](=O)=O)=O | 5A451655D56BE9B5_5455B01FEB905F38_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C)=O | B695790542504177_039A0E30AEEFAA69_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C(N(C)CC#C)=O)=O | 0F9D76FC99867B7F_B4246B9FADD3AFE6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CC3)CO4 | 6EF8FD0EFA98FF78_A09AC43ECA6F70CC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3(CNC3)C4)=O | AD28091CEA579F3F_B17A7FAF596C6A6B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCCC3=C(C=CC=C3)C4 | 78011E89D2005825_BAFBFC960B942313_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(C)=O)CN3)=O | 70AFF77E9A534A5F_C992382CC72CE57B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(C3=C(OC)C=CC=C3O4)=O)=O | 45DD2E8922031BA3_728A326CB0B7EC36_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4=NC=C[N]34 | F5D1C909F5EC346C_4D9E23914673589E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC=CCN3)=O | 11414E863FFB2D8D_D2E05EE81F90AC46_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CNC3)=O | 8D285972C63C1826_D6CC4E20FC2E6BBD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC(C3)(C)C)=O | A9FDAAC02B9906CD_EAB547E902315141_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=N[N]4C3=CC=C4 | 2E1BD35B0054C1B9_AF8BE3B169853CF2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(C=C3)N=CC=C4)F | F2A6317C5247775A_B0C35016E8A89C86_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C4=CC=C(C=C4)F)=O | 65EDD2800AAE14EA_6CED48C690951C95_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=N3)C4=C(C=CC=N4)F | B450D20F5F309739_575CDF894823A0B4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(OC)=O)=O | 54BC277E443F2A9D_5E1AD1AFC0534F2A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)OC(=N3)C4=CC=C(C=C4)F)=O | 59550BEB052210B8_C3DBFE68D9AC55A2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NO3)C4(C)CC4)=O | 6E5237E2FA7DEDAA_14E0CF6013543608_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3C(OC)=O)C=C4)=O | B6A79937056EFC14_BD111D5B238C755D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3C4=CC=CC=C4 | 4737172D90BFB1BD_FF9C50A7D702945C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=C3)C4=CC=CC=C4 | BC848D1D0A03A2DD_553298C7FBBF7719_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(=O)N3CCOCC3)=O | CFBEC4008E6BF4D3_CBB2B95653DB6D70_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCC4=CC=C(C=C4)F | B9B647795610C68B_84E7BFE378E379A7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H](CN3)[P](=O)(C)C)=O | 6078633CA6CC7328_1A38C2C9B3FBD49A_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C4CCCO4)=O | A7FEF7E86E8F5A77_2249CB1D45E068EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=C(C=CC=C3)F)CCCCC4 | 608E5640DC23F0F9_1E731FAB01783512_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC(N)=O)C=C3)=O | 5BD21E996181852B_16AE9B0A936A593E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3C)C)=O | 283C92BE0465912E_70D82B40277304D1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4CNC4)=O | F6FED7550BFA283D_F90F0477F192B980_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[N]3C=C(N=C3[C@H](C)C4)C)=O | 692D4A0F750F1038_1EE6CB7C8FC378B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(C)C3)=O | CCEAD1182B3C90B3_6C5DE86FC6F27C8B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3OC)C4CC4)=O | 9FEF71C6B57FACD5_B7CAB31F9F9AB842_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=NC=C[NH]4)=O | E426153679C484EC_55F9A7475245ADA8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N)O3)=O | 0877293F02FAF692_5B4D7AB5DCF517ED_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCO)=O | E475D9BC91278C4A_935185E233F7F063_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)=O)CC3)=O | FEE8C40DF130713B_098F781F88FC5455_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCCC#N | 2CB8D4D35FC94201_97A81E02ACAEC426_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NOC(=C3)COC)=O | 5CC167AF8FECE7DD_845BB2C89B543417_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4COC(C[N]3C=CC=N3)C4 | 610B4F7AD86B20A8_FAEA03A096A53B65_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CC[S](=O)(=O)CC4)=O | B6AB85B982AEB63B_5F46BFE20F1DFB02_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(CCNC3)C=C4)F)=O | ABED486198D0D2EC_8AA016461EF6569A_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=N[NH]C(=N3)N)CC4)=O | A4AB95BC81AB29CD_33FEDC7A03064852_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OCC4)=O | 1575FAFF367E9FD9_C2A813164539E373_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3[S](N=C(C)C=C3C)(=O)=O)=O | 66197F5D8E66EAC3_11B22B9F1A20389B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC=CC(=C3)C)CCCCC4)=O | 224304F0CDAE9A58_49F7742CBF379416_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4SC(=C)C[N]34 | 7421581F1FC4E310_30E9C3DD0FCD64CA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=NN=C(C)[N]3CC4)C)=O | 6F6CCC575F6F251B_E25A311973A0A649_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CN=CC=C4 | 103C1D1D096A1741_DDB5D736790485F0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=C3CCNCC3)F)=O | 2D5A885EE2C46B96_F0F444DE8ACC4C33_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[N]4N=CC=N4 | 21FCED31032E1F06_605F32AF68C8E4AB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3C[C@H](OC)C3)=O | 19CF82778915EF2D_4331D21670540502_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC(=C3)F)F | D051DC58A442F27D_78EC20286FB5A263_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(N=C3)C4=CC=CC=C4 | DFD9BFA020239A85_F865BB1091C86E0A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCC4=C3C=N[N]4C)=O | CD7E97EFC18A06E8_4147648CA590F45E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CON)C=C3)=O | 5152EE21281ED74A_4CF681492C83E8E4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3(CCC3)O4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 50AD552A9C3F589C_96BE854CCACCAC47_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)C4=CC=CC=C4 | EA8FE7B8C11F7D82_FFD3EA09AF9DA1C9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)OC4=CC=C(C=C4)F | CA85B15C7F13456E_7A2BCC250543DBA6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@](C)(F)CC3)=O | 48159585D641604B_88B27DC70AE38C2A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(N)=N)C=CC=C3)=O | 40A7D21328A99E53_BC2DA2FDE7E30353_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3CCNCC3)N=C4)=O | 88ACB7B6A0473E66_7E1B741485827335_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C(OC)=O)C)=O | F73EF488E56EAD1E_535E0DEFA7372046_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNC3)(C)C)=O | 90DABA60BE86F82C_C5C9CB58A9F3335F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(O)=O)=O | 6810F761C4794F37_0B4A1386986C8E88_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](SC)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 537092956202F1AD_46EFD0745F93E6EE_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@H]3C[C@H](C3)OCC4=CC=CC=C4 | A5B378B996DA68FC_460F9053AE2CEEAD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4CCN(C3=C[N](C)N=C3)[S]4(=O)=O)=O | 00A955C887730302_4F095462BEBE476B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN(C)C3=CC=CC=C3)C=C4)=O | 556FF77B6CFCAD1B_216CADB2173E57DC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3CCCCC4 | 69DCA38A33561537_5A07BC5F08EAF036_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=C3)C4=CSC=C4 | 3F5BB9F52FFAEA9D_BAEF2A05BFD69F09_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 9161ACB435C8ED66_6BA540379649362F_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=NC5=C(C=C4)C=CC=C5 | 2C986A98695F2A61_9BEE484674FA7D5B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CC(O)=O)C3)=O | AC727E194E9A9D4B_F4CD132729FBB329_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3CC(C)(C)SCC3)=O | EEAC9AB1ED2E9201_8F3F9358A13A41A8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CCNC4)=O | 119BF8AE9F70F596_8ED237DD79FF41A4_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C=CCCN3)=O | 5F60D5DB1B9C4394_87AD62D035E25C78_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)[N]3N=CC=C3N=C4)=O | BF1945AF4C67E613_90DEF2077B92419E_6038_UN | 26 |
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