smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CC(C)C)(=O)=O)=O | 0C69DBDE6F751479_970383E93A607FDC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)C4=CC=CC=C4)F | 5D716E4541E9B3AB_4BEA11FB0C2C1249_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N)(=O)=O)=O | 74197821BE418DBF_A5F719FD4B55C9D8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)C3=CC=CC=C3)=O | A77A48BD7FC57877_EFD815F80D8E4431_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC(=C(OC)C=C3)C)=O | 3527E1F993442E83_CF53882C3A2491FD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]=[C]3CC[CH](C(C)(C)C)CC3)=O | 9244449238E69597_92A962C3D3C466E7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC5=C(C=C4)OCC5 | 18C531E7AA8C34DB_49013F7C4156CB1A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)CC4=C(C=CC=C4)F | EDE376484B1E6E20_A4E7B5D68E682533_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)N3CCC[S]3(=O)=O)=O | AEE3B418AA1613E9_D46193A0D58BB0D3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)I)F)F | 47FDE1E972F59403_753FFD3FDAF11F1C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)=O)=O | 81040835C9EACFC8_C827B79D9D9A27D2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C(C)=O)C=C3)=O | F6926322635A197C_91087371BD42E108_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N]4C(=N3)N=C(C)C=C4C)=O | 059AF3E3DC276EA9_3CB8BA70E64D9353_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC)C=CC=C3[NH]4)=O | 4A32D78A9921386A_CBE9BB0433F7162D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)CC)N3CCOCC3)=O | C4605A6B7614135C_09E4D2018B4FDA79_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)COC4=CC=C(C=C4)F | 9EBAEBE40EA3897B_CA7070D564C39358_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=N3)N(C)C)C)=O | 0752B16AA2C346BF_02C05BB5E95AA327_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)OC(C)C)=O | C7086637C84D4857_51B6FFAA2A9EDE4D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[S](=O)(=O)Cl)Cl)F | A52DEAC81E1A4765_BE3CCBD7B78C7B58_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3F)C)[S](=O)(=O)Cl)=O | AE905022022997C0_DA64BBF392E185E5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N4CCOC(C)C4)=O | 16AA4675CDE51331_962F81F5318D1F38_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCCC)=O | 1EAEEF189D77B52D_941E7B21A15C72E7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(CC)=O)C3)=O | F45508573AA6D312_72B4B43D74BB58BF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3[N](=O)=O)C(C)C)=O | 973BFD5BAB8B4EDF_AA7D32D4CCC39C87_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C4=CC=CC=C4)=O | 48E0353E3256C496_4B611703DC204AF0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](CC)(=O)=O)C=C3)=O | A27EF58D967DA783_307049138F210468_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCCC)C)=O | 94F1A34A743548A4_B4D624C6AEE2928A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C(C3CC3)C4CC4 | 73160D249A5990FE_E7D38FA3A0D76B32_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=CC=CC(=C4)C)=O | 73B7940CB524E045_DDE44E9FB9F82693_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(C)C=C3)OC=N4)=O | 454011067C460434_5D27C40E32A2C6C8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C3OCC)C)=O | 2E79E10AA9A09294_05360E527482A477_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[N]4C=NC(=N4)[N](=O)=O | ED726701047065BD_9D9D29FBB4F3A14A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(OC)C=C4)C5CC5)=O | B5426E7934364625_45D421F2ED06BE58_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(N)=O)O3)=O | C2E38A12FB7A82BC_595BE35777574C4A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C#N)[NH]3 | 0839E33ED7ABF6E4_B7D2D66BD582A806_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C=N3)C=C4)=O | 4EBC8B5824F36C9F_12B81677BE0AC3E0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NC(=CS3)C)C=C4)=O | 5901DAD601CB954A_2FF137EE43A9602B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC4CC4 | A71C7149C607C128_02C95767B10E47E0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[N](C)N=C3)=O | ADBF2EAF08070DC7_83A0B6179BB6C28F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=C3)C4=CN=CC=C4)C5=CC=CC=C5 | A2CE36B8065E9782_608A5DCD0ED491DE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCS3)=O | C7F53EB34A30CBD0_CAEF33CECD872EEF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCCC)N=C3)C)=O | 65546276E9B83AC0_448DF0AAAF972087_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)[N]3C=NC=C3S4)=O | F076B18ECB3B1CD1_495CE82323AA3C06_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC4=C3N=CC=CC3=C(C=C4)[N](=O)=O | 4561E96E66C244D0_423A6DED9DE0C2E8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCNCC3)=O | 9D2C4EDF6513330F_D7C215917D024364_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CC3)=O | 079068DBFA7ED969_8572CF4163D38398_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3C)C)[S](=O)(=O)N)=O | D74B580EB6CE8B35_48A8FEA21DA674BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=NC=N[N]3C(=C4)C(C)(C)C)=O | 8CBB417ACD8C38E5_9783802DFE14DC3B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(OC)C=CC=C3)C=CC=C4)=O | 9ED5D042C52CF4F5_2B4554138D0EFCAB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CC)C)C=C3)=O | 63A10CC4B73F8EF8_9D5F2FC83A32842D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=CC=NC=C4 | BD1854BD7B765E39_689B959D1F0FB708_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([S](CCC)(=O)=O)C)=O | C3A0FC3B5A745ADA_301B12A0D555A8B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3C(NC(=NC3=N4)O)=O)C)=O | BFC391552A12BC16_D73633C730BF5D56_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)C3=CC4=C(C=C3)OCCO4 | 40EAF91CC6F084AE_5BFF4D67C7C96BA2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=C(C=C3)F)F)=O | 61D3619085ADF6A3_395A2EA3735B2E49_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCCN(C(C(C)(C)C)=O)C3)=O | 5EC95DAEACAB9352_1A4A740A29BD7A18_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=C(C=C(C=C3)F)F)O4 | 33B47CAB9F9D4BB4_F9FBD403B42F5AB8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CC=CC4 | 19DB079EC2D6406D_5A7DD1A382842FB2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)C)OCC(=O)N4CCCCC4)C)=O | B4767F289F04D348_874E8CB06034ABF1_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC(=C(C=C4)Cl)Cl | 909DDB82427BE67F_AC654FE4A5A06E78_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN[S](C)(=O)=O)O3)=O | 04AA83C419BAF61D_2B6C02EB456C94AB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)SC4=CC=CC=C4 | 8F9472178C450245_6C89FE0B9DA014F2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)OC)=O | 631C6800E94D5CD6_35E7CFAAEF0F1911_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[S](N)(=O)=O)F)=O | CEF0E1ECBBDD91E4_1016F761FDBA5317_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(C)C)N=C3)=O | 85B06C6BE21ADB56_552908182A4303D6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(C[N]3C=CC(=N3)[N](=O)=O)O4 | 4C3836BABCDC3298_63FB4530CE4DDC84_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC(=C(OC)C=C3)F)=O | A3C8394FFF88FD24_9FF279E392F335DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3F)C)=O | B6F0AC3F4C40BE27_7C6D69DD20CF9B56_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CCNC3)=O | 58EF108CC97DA7A2_B0AB0BC937158E5C_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NC(=NO4)C5CC5 | 435F1F0DCE4DD24B_82C05E173FB25574_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[N](C(=N4)C)C5C[S](CC5)(=O)=O)=O | 746AE49A32D81629_4651ACDE85199119_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3F)C#N)F | 4F1E1A7FF85CB5AD_5E22E43672667EC9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C[N]4C=C(C=N4)[N](=O)=O)C)=O | 433CCC5D84109878_1D9C798E2E1B205F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CNC3)=O | F6C2D74DA9596D5A_47A95B8CB46BC863_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3(C)CCC3)=O | E588A2B8D6F8B044_761DA0DF476AAF48_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)N(C)C)=O | 45A7FF2CA2D6EA2D_55D2DA438A000B26_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)N4C(=O)C=CC4=O | F4DEA4E65896E1FA_1CDD08E6869BC7F6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N3CC[S](=O)(=O)CC3)=O | 566625644840455B_4DE9CE92D41F35DD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[NH]C4=CC=CC(=C34)C)=O | 8EC030699239F1EB_2F5BCE5401211928_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C)CCCC3)=O | 99CB635B23CE3D1A_257A5DF033154D5F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3CCCCC3)=O | 1F51FB9B0AEEB5E4_FA1E8904CEB98AB9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=CC=C(C=C3)C#N)=O | 05A7A956FB012E3D_50BFE40309170251_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[NH]C4=C3C=CC(=C4)C)=O | AA8E34A2B67C3AD6_4C68A3A029BC3BB6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC3=C(C(N)=O)C=CC=C3)N=CC=C4)=O | 7BFD93AB1215CAD2_F179B0CD44196F75_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=C(C=CC=C4)[N](=O)=O | C168A9A843FE5CBC_011D14CE60485730_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=CC3=CC=C4 | 7A3803C9A0A07FF6_2272652B36250724_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CSC(=N3)N)=O | B6436024107C38C9_252A1A42FA0C8AF9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)F)[N](=O)=O | CCDFE99822C73D21_B812ABD6D41F9831_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)Cl | D6DA19EDED0030C3_9BEAFBCB3C7485CC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=CC=C3)[N](=O)=O | DC5CD59564CFFE70_FBC8029137EF9465_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)[S](=O)(=O)C4=CC=CC=C4 | 68A402DFD39E71C6_9B2B3DB4F59F2920_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4CC5=CC=C(C)O5)C6CC6)=O | B78D6252B2B40DCB_E4F64584777D1884_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)SC(=N3)C)=O | 08A52B9DA195FA73_351F358FE8FAEEA6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=CC=C(OC)C=C3)S4)=O | 404378F78E842C45_6A37B657B725549C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)C)=O | 3D599D255BB98A2D_DCD75C7296FE632C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCC)(CC)CC)=O | 6BEF3423FA707440_AB8F422B9067CB7B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](CC(N)=O)(=O)=O)C=C3)=O | 6B534C19D3778453_B8808BCD546228DA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=NN=C(C)O4)=O | 212DE933DB7454C3_F2299F278F24925F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C3=C([N](N=C3)C)[N]4C=CC=C4)=O | 273056781A9537A5_4DE36C95C59CFA61_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(CC)C=C3)(C)C)=O | E49E05D02D3B857B_AE24CA0079D93A3D_6038_UN | 27 |
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