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)CSCC4=CC(=O)N3C=CSC3=N4 | 271B2C5849EF53B9_6FD277BB0D641850_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(NC3=O)C4CC4)=O | 65A0A9B2D2E53A62_79DE685B2D94428E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C(C)(C)C)=O | 81CA9B6E7C4B01F6_9F9A7BF8D49B3005_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC3 | C168BE8F8E0D831C_768955AA9798AA4B_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)[N]4C=CC=N4 | 291B53AC825F0396_1A75D634E42D4D58_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)Cl)F | D2221C36D4154D0D_C124D6682BC14176_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C(S3)C4=CC=CO4)C5=CC=CC=C5 | 837BE6F51F2ED7A3_1AFD4470E8A73324_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N[S](CCC)(=O)=O)=O | 967F56974DFE93C1_0FDA3A3ED04AAF77_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC(=C(C=C4)F)[N](=O)=O | 723370612047F6C6_A7F57E01199DADD8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C(=CC=NC3=N4)C)=O | 336D7222CEF73127_C24BBB5D47AD6B59_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3F)[NH]4 | 99B2AE7D4E1B6FE7_574F6A4C5C31A166_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC(=C(C=C3N=N4)OC)OC)=O | 3F2E6382D44AB1FA_2306063A39B58EA9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=C(OC)C=C3N=N4)OC)OC)=O | 7F61147AA9F99E4F_B6BAD546FC16E3AA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CC(CC5=CC6=CC(=C(C(=C6)OC)OC)OC)C(C)(C)C)=O | B3E5DB0AF14277F3_5B48D98FC41F9D85_6038_UN | 47 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=C(C(C)C)C=C3)C(=C4)C)C)=O | 8E48210B792E8D26_DE30BAA22F053FF7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC=CO4 | 3910D3EC12088671_7F921A81C6598C94_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)C(=CC=C4)F)=O | A21FF34689C964BB_F0D38F38EE10A75B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(C5=C(C(C3=CC=C4)=O)C=CC=C5)=O | 431AFC0ADA29B038_7F4A6D6D98F7EF61_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([N](N=C3C)CCC#N)C)=O | 86BFE2C78179AB0F_E0207466C7A41FBC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC)C=CC(=C3[NH]4)OC)=O | 661E80970F4D0465_9F34539B490C9AC1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=C(C)C=C3C)C)[NH]4)=O | 19FF8D5219DE7486_4A2896E133FB94A0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CC(=C3)OC)OC)[NH]4)=O | 1A1AD7C889A9C377_4787591EFF7796B6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=NC(=C3)[N](=O)=O | 069959F7DE8EC789_1580D4F62C78D7C9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)N[S](=O)(=O)C)=O | 2A9F85634407E5C2_DC6D985449012233_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C(OC)=O)C=C3)=O | C448BCE87C67E750_F2A50FCD8DAFA8AE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)CCC)=O | B7E144E0C981507A_BB72EDF791BA21EF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC4=CC=C(OC3=CC=C(C)C=C3)C=C4)=O | E4B03FE6455E38F3_5AF3DBCD29FEB41E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC4=CC=CC(=C4)C)=O | 94322A63774E4484_A36022398C4BDDB0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OCC)=O)=O | DE55EF3F37B0EDB2_9B6AD98B5BD50F0F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=C(C)C=C3)F)C(C4)=O)=O | D6C6D3D22DE85919_8E9417404B732969_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C)C)C5=CC=CC=C5)=O | E899CC72C88AAAA9_F8EF551B1D845F3A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C)=O | 5871A849C9087C21_606AAD17CC49B90C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(N=C3)[N](CC4=CC=CC=C4)N=C5 | 2E5E5555024B55B1_96D9E5FFCB9527E8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)N=CC=C3)=O | B2656A612FEED392_6FEF13B344E60F04_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=C(C=CC=C3)C#N)=O | 33E79235E49295EC_938F10EA3C961290_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=CC(=C4OC)OC)=O | 83179B8A178182FC_A8D20D9115A1CEF8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(OC)=O)=O | 2779D981190A22CA_0AB15C730C496881_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C(S)S3 | E01595194F6B6679_17CA25E55F254386_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=N3)C4=CC=CO4)=O | 6F02B7F19E4F410A_F429870FD09B4C5F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=CC=CS4 | 4E923B585A45CB4A_246FAEE3BBF761BA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CC=C4 | 33B3D8FA9E659F98_07CB1B62C000677C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N[S](=O)(=O)C4=CC(=CC=C4)[N](=O)=O | ED50F0D4A6825FB4_9C1309B816D55080_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC)C)=O | 6BB6B21A1B6ED4D1_5734275E520D994C_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3OCCOC3=C4)[N](=O)=O | 288A1428546BA3C3_C0212FF77D922398_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(C3)C4=CC=CC=C4)C5=CC=CC=C5 | 042023C3854D1011_7B0C9329CA6FB96B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N[S](CC)(=O)=O)=O | 86AB31B156ACDA6D_EC8363D5CBDFFAFD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(CC3=CSC(=N3)C)CC4)=O | 3A341F62B24934DB_FB3DFC113467F5D2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C3=CC=CC=C3)C4=CC=CC=C4)=O | 2CF3F071B14BBB80_E9719F40FB781EB5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=N[NH]3 | 07CEFCDB69DF96B5_3FEEF83F9721F385_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4=CC=C(C=C4)C#N | 99C82ECE486731B9_668F7796FF112709_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C5=C4CCCC5 | 83DCACA1D39074FF_22D2654FE2E1A10C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NC=C(O4)C5=CC=C(C=C5)F | 7006531FFCCF9257_0CF5D6645383E965_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=CC=C(C=C4)C[N]5C=CC=N5 | C3BA1EBCC4575EEA_1F39A84FB54A2E7C_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N]4C(=N3)C=C(C)C=C4)=O | 23A6C1EE8B1BBE7B_B403FD585B85AF4F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N]4N=NC5=C4C=CC=C5)[N](=O)=O | E8E9D600EB327588_C55E887F2BBB9301_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=CC=C(C=C3)N4CCCC4=O | 7A587931836561D5_47C1C77D0621EDD1_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3OCC=C)[NH]4 | C8268BA49ACF41BB_FCAAE82A0CAFAC40_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC4=C(C=C3)CCCC4 | A879152003E346BD_44F641DDE61AAC24_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)N4CCCC4 | 39FFAF3D4089A696_EF708966ABD64754_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN3C(SC=C3C)=O)=O | BDE0B0AB4BC687A7_E227DE9688344CB2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=CC3=C(C=CC=C3)O4 | F980C562074536A2_EF5F10FEFD5D44CF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC=C(C=C4)F | 6BBAA2D597E49E24_614C515A1D631E35_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN4C(=O)CSC4=O | 4DB4E59AC67FF60D_76932B6C2C7C21AD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5CC5)=O | D955D0530C14C502_32F86BF7E38FF990_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CON=CC3=CC=C(OC)C=C3)=O | 67BFCD70BD18B1CC_5E0E35F121DAF2D2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC=C3[N](=O)=O)=O | E3E17ECE36D2D859_0C8C2948763B9CB3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=NN=C(OCC)C=C3)N=C4)C)=O | 26CE88F1685EB936_9FC219E1AF1B404D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(NC(=O)C3CC3)S4 | 619F1B5ED4495565_58B78DE0B23A0E56_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)N4CC(OC(C)C4)C)=O | 56E8007F3ADCDA26_6DC774DB19B317BE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=C(C(C)=O)C=C3)=O | 2B03415AF87E284C_95EFFF4A77A675BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C)C(CC3)=O)=O | A5DB275717D60936_311DDFCD5792F067_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)F | B64390ED18262BC0_F678DFEB97252D5E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](=O)(=O)N4CCOCC4)=O | DBD4120F0DE6A740_3BACB8692DF9F018_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4=CC=CC=C4 | 8693949474C59778_5B30D70B51FAC252_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CN4CC[S](=O)(=O)N=C34 | 7D239D3E5BBF14BA_73B0C7C6A3365BE4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)C4=CC=CC=C4 | 82F77B2D6D73BDA3_8BBDC5BB9A5C46CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC3=C(ON=C3C)C)C=CC=C4)=O | 257DD9850151D550_97DB7710732A8B32_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C(C)C)=O | 9E052E936D6DCCE6_41FEFE99133499C2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(ON=C3C)N=C4)=O | 97A1FA23B09AEA99_9CA0D3ABB433E0A2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CC=C(C=C3)C(=O)C)=O | 794A6340F21A301B_BDD8CD0ECE1D286F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=C(N=C3C)C4=CC=CO4)=O | 15BA9F3F228FECEA_5A996E8C8F9E900C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=C(C=CC=C4)F)=O | 067C268514117B08_C885D3A04AC96250_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)F)=O | 891E0F5B08A87983_C9F6A9B07B574473_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=C(OC)C=C3)F)=O | BE26BE3210DC106A_7F94C235B2AEF424_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)OCCO4 | 48AFD4A72F422F4A_6606E37C57CCFC32_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4NC(=O)C3=C(C=CC=C3)C4=O | 2089D5F2AD7C264B_12B56DB1AB9713D8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(ON=C3C(C)C)N=C4)=O | 4E0DAFE38F97D921_BBDF39BBCA4EE37A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)[S](=O)(=O)N4CCCCC4 | A3FEA3EE6CB254F4_EDBBFAA7CEB3B4B8_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C=NC3=C(C=N[N]3C)C4=O)=O | 6FAADBDB6004A0D7_7637CF3B46E2C606_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CC(CCC3C(C)C)C)=O | 4898423ABEAD8CE1_CE1BF2E20B326449_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C([N]3N=C(SC)N=C3N=C4C)C)=O | 8758722D0E9A88D5_B0AEBE09B5C87CF7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=CC(=C3)OC)[N]4N=NN=C4C)=O | 281E8223202AA22E_A9850499CEFA9868_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5=CN=CC=C5)CC6=CC=CO6 | 410D6C1A4EAF5484_6DE51EB1545509DC_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=C(C=C(C=C4)F)F)=O | B7CBFCF01AB4F302_5D7169466CD77A05_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)NC(C)=O)=O | F9ED5BD38E4768C1_C677A3208675C362_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NN=C3C=CC=CC3=C4 | 4378B58A52E04147_2E489010713F9E5E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)N=N4)=O | 1481F0E89CF40EE9_1EA5A7FBF2E3543E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3OC)N=N4)=O | AF3D0FF7566E8BA2_C42CF75429DD258A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=NN=C4C=C3OCOC3=CC4=C5 | 779578529056B056_AE29EA83B4C2B1A5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)OC(=N3)C4=CC=CC=C4)=O | 9420DCC24C3F3D02_0AFFB0E7E50B61BB_6038_UN | 30 |
Subsets and Splits
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