smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC(=C(C)C=C4)C)=O | 7B1D265B1771E9A9_B62F073FDBA6CAED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CCCNC4)=O | 5FDA783424495FF3_B1568B07ABB450FE_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)Br)Cl | 0B92BDC5C53BF1CD_391C180F2F7BD7EA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(=C3C)C)C4=CC=CC=C4)=O | 00984FFD09F93CF9_03F87787A6752A05_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)N4CCOCC4 | 180B9168233F26C2_676F009A45C8673D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 89442BD1E32986E8_11FE5CB339AEEB1B_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=C(N=C(C)O3)C#N)CC4)=O | E5CFFCD63630BB95_D33FF52D1F502EC7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)CC(=O)OC)=O | A393F315273A52EA_9085696D628D5EA5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCC3CCC4 | 142EB3BC6C8BACB4_2113A7D6B5C0257D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=C(C=CC=C4F)F)=O | CFA642A514991F41_F439D78658ED5EF0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=CN=C3S4 | 21531E0B08329BAE_5F3CC4E18F3D6BF1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)Br)Cl | 108F914CE1F6935F_6FA72E3AFE4A5CBF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](NCC)(=O)=O)C=C(C=C3)[N](=O)=O)=O | 53809EA5E0A884F1_785A53D3AD035A0E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)OC)[NH]4)=O | BFE34D514A99CFC6_B1B2728D30E8714B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)C=C)=O | 222C07DAF60E69DE_383C7129487B2F62_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)NCC3)=O | 8455DD4106B6A1A8_CF53CA787F520575_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N)N=CC=C3)=O | FE57DFADCCBCCCF3_B387F115B86784E2_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[N](N=C3)C4=C(C=CC=C4)C)=O | 0C42BE441333B76D_530A7801A40CD067_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)[N]4CC5CC5 | BD945A6C9AF12EDC_E18AAC48EB15336D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)N=C(C=C3)C)=O | 81338348C1D0847E_EB015A48311ADF5A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)(C)C)N=N3)=O | 169A73373E73114A_71F3B5F5D039B6A5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OCCC(C)C)=O | 88FCE35FA0783EBE_B8C78F44DFE5C5C9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(C)C)C=CC=C3)=O | DCE32043D82DDF34_7C8157B2512EDD96_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C=N[NH]4 | B3587C5B64FF5993_42FACD15ABCFBDCD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)=CC)=O | 3D68258FB6037644_7765AD52C5D6FA54_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCOC3)=O | EACB47204A3103B3_9C072A505D0041CF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=NC=C4 | 3EA8727AB9A6E45D_7A16373B34C7D6B7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3N=NC=C3 | 4C3B14202799D5CD_F92140E778478AB6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CN=CC=C4 | B064DD6F9A861E75_BDF0FE7FE5D30776_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3C=CC=C[N]3N=C4 | 3446C114C89AC459_40B32FFDDCC355D0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3CCC)C=CC=C4)=O | BE1D27EDD0E23425_1047116A3D7545AB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCN4C(=O)C3=C(C=CC=C3)C4=O | 1C5EEE5E2F5E2767_DD333F3EFA43C932_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCOC3)C4CCCC4 | 97241B221362734B_3A21E1C189E6A35B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)C(=O)O4 | 7BB15008226A42B3_D27C0CADC7931C1C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OCCOC(C)C)=O | FE06F0B2431D238E_81AD93DDB895F4AB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=C[N]3C)=O | 769E476852DA9B53_BEE11FD058E36DE1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OC4CCCC4)=O | E20D24BD511266AC_26F3919B471C1033_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3OC)OC)F)=O | 72432C349EDABE50_C158CD71C5477025_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)N(CC3)C4=CC=CC=C4)=O | 830808E5E79401E7_DFB9F812766E698D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N]3C=CC4=C3C=CC(=C4)[N](=O)=O | 476B0BA3FCF7A4C2_3BBF92A373718A67_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C)O3)=O)=O | 2D3866568D95E1F9_613116CFA2453882_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C4=C(C=N3)N=CC=C4 | 38EFC0156E61F3C7_69E5A5971F8CDA7E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=CC=NC=C4 | 31BD56DF7DCE1478_081470BDCB1F2BDB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN=[N]#N | 60363B0E60230D4A_72EBCEDF5FC54577_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CNC4)=O | F4D4A42CC7676F24_955F064A799F86D4_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@H]3CCOC3 | F153FEEC453DA634_2936C6925FF4B1C1_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OCCC)C=C3)OC4CCCC4)=O | 2502B636AF4A9874_3EEC954ACE62A2F5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OCCC)C=C3)OC(C)C)=O | C3C342EA90F861A4_16B2C2602DA96FDD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OCCC)C=C3)OCC4=CC=CC=C4)=O | 3A990EEEBAEF4676_94B22272D2449A89_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N(C)C3=NC=N[N]3C4C)=O | BC37F42C8C205A44_6B4B6F6ADEB43516_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(CC)C)(=O)=O)C=CC=C3)=O | 0CD2E13DB8B888F8_C5FEE7ED516F9259_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNO)=O | FB646E02CD1456CC_1F29868844706DBA_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)=C)=O | 09FF983EF28A1DC3_1BDD1F16586D5236_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NC=C[N]3N=C4 | C51CC0B78F17B89D_A28C58109B8E7DEF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN(C)C)C3=CC=CC=C3)=O | 6E4E19BC7E500259_88793CF32FF7E3D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=C(N=C3)C4CC4)=O | 2EDDBC6B0012FF8C_7647A13C90E32C05_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC4=C([N]3C)C=CC=C4)=O | 9756A901A7C32F42_0621F2CDA0665585_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3N(C)CCCC3)=O | CB6E17828E8D8835_7BD52DC4F17897FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC(C)=O)(C)C)=O | B31D5CACDC860FDE_EA8053C1779BC01B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCC(C3=CC=C(OC)C=C3)=O)=O | 153B7618035C8370_BBBFC2D755FE40F5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C)=O | F107E12AE4AA0285_674FADB08C056981_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(SC)CC3)=O | B954BA630ED67E4F_7B5FE84B44B13B5C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C[N]4C=C(C)N=C34)=O | 16CDDAACE190A9A3_E071D0233FF24A78_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)[N](N=C3)C)=O | 28BAEF237D8AC3F1_95B53A0EF4902E0C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OCCCO3 | 0952D98ABF237E7F_06F57E0A685B48F9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CC(OC)=O)CCCC3)=O | BE504CC013C50B63_9D53C2B1D3399779_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4CCCC4)=O | B82D4E55577A68C3_6B7A1BE9B1FE6DB8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CCC3)=O | 4AEA64701DF4F72C_E85D6F45CCD3F46F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC#C)=O | 7B817A497A6B0637_EAB938F19398174E_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C3CCOC4=C3C=CC=C4 | 187D307649BDA869_93BC98D5967EF080_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCC)C=C(C=C3)OC)=O | 50132027B363F68B_773AF80E16372FCF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C4=CC=CC=C4 | A073651F6008A216_DA0F526F5FD8009E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CCC3=CC=CC=C3)C#N | 7153E18ED0472DF0_351C43246B62EEE2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3N(CCC4=C3C=CC=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 234ED769EF8771F7_A4496FE5CEF4C303_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C=N3)C)=O | DA04222A640B9340_902364DCA7A04E34_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=N[NH]C3=CC(=C4)F | 0E2E3C35EE0F923B_A8E05A07A02C522B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)CC4=C(C=C(C=C4)F)F)=O | 21A62511BC4D5A86_D8C3763660CF38CA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCC(C)C)N=C3)C(C)C)=O | FEDF4F84BE363316_2E6741CF63AF280D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC(=O)C3 | 6108B07F3D9E871B_25693316DB334EF4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3CCOCC3 | 1356ED15ADC74897_C116F9347552C491_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4CC4)=O | 32E086B829404D2D_7458602CBEECDFF7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CN=CN=C3)=O | 802FB295BE248D4E_C536A0FE28587F4C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCC)N=C(C=C3)C)=O | CC2CB60C913E830E_9DDA3526A72E72B0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC=C | 1E869345DFCB8A5E_3E5C290BC23DCB8A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C=CC3=CC(=C(OC)C=C3)OC)=O)=O | A7F3503889087D6B_2189C7BD8345898B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C35CC(C3)(C4=CC=CC=C4)C5 | 46A5E105E70B76EA_B89458850AAB3C13_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)C4 | 2EA9BB184BB104F8_A084BC20EBF962C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCC3)=O | EF73DFB92B7F9B28_3BA92F90466A6E92_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=C[N]3CC4=CC=CC=C4 | 6F3287C49B65BCA7_00E71B2AAD586EFB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)(C)C3=C(C=CC=C3)F)=O | 7ABE9A65C879A87B_ADDC7BF457A3FCC8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C=C3)OC4CC4)=O | 16901B767CF1A983_5D66694E8D4C331D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(N(C)C)C3=CC=CC=C3)=O | 053BA5CF03A387ED_CA9224338FD3DD6E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN4C(=O)C3=C(C=CC=C3)C4=O | F0804BBA7194624A_B7F4B137D74B395D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)OCC4=C(C=CC=C4)F | CE25A25B46BB5E5D_814F42273A3228C6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)N4CCOCC4 | D73F2E744A8EB731_55244658441080CF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=N[NH]C=C4 | 5784C2908024BEC5_8111BB249A43E4D9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCCOC3=C4 | 30F8BCD32011670F_EB5075E7F0403733_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC#C)CC#C | 62BB3322FD0275D7_8CC7D841089D0C89_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCC=C4 | CF4C85F6D574BC1B_9FD2BEF386F77386_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCC[N+]3(C)C)C=C4)=O | 3D12C89C972B6876_4FA5630AAA6A0034_6038_UN | 28 |
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