smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](C)C4=C3C=CC=C4)=O | 5C1C8796DB57D272_7079536727D54D63_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CC)CCCC3)=O | 7158E45CE4A70B4A_C987785053B6935C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3CCN(CC3)C4=CC=CC=C4 | BC4E01F17517F370_D54BD59772C4F130_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C([S](C)(=O)=O)C=CC=C3)N=C4)=O | E9C98C2524136848_B9131B57A2BD2917_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](N=C3C(C)C)C)S4)=O | 0FD4D774E52B22F4_778D64CCF1F54640_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC=C(C)C)C=CC=C3)=O | D47977F7245C06CD_3A702027C363F3E9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CC(=C4)F | 3C573E806DE9FD77_EA2C0EC0DAACD7E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=N3)C)C4=CC=CC=C4)=O | 1CFB3B53D0F05AA1_2CD01B63964EA2BC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[C@@H]3C[C@@H]3N4)=O | 727DA5D34E4E9E97_6AB42EFE45A6477B_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CCCC3)=O | 15EECE7CEDCFB7F4_81B22C2437B88E5E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]N=NC3=CC=C4 | 4485EB71F4774315_0FF8758F7D8A440D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=C(C=C3)F | EF9FC6E343B51A81_1EDFC05E4B898F98_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=C(C)O3)S4)=O | 48D7DE57035F3165_122023236DB4B826_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)[S](=O)(=O)Cl)F)Cl)F | 590DB46E08A57583_551BD932D416B556_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O | BBEA3ACC4B6F5962_5FD658B2465DC92A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)CN(C4CCC(=O)NC4=O)C5=O | F6D29A3137A06E61_783A670D5C8609CC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]4[C@H]3CCC[C@H]3CN4)=O | 86FE17EAB825BD09_AE995E0055391F57_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)C4=CSC(=N4)N)=O | 338C4DA594AEC964_B34B1C1D952B3485_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCCCC4=O | 649A02CD65912521_16A298F57988E29C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)C4=N[N](C=C4)C)=O | E6476EFB50EFA584_C964479A0E63D153_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CO)C=CC=C3)=O | 5A0D46598973311D_D321F4F0BB20849B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN[S](=O)(=O)C3=CC4=C(C=C3)OCCCO4 | C4244580A84489E6_70486C5762AF1F11_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CC=CC=C3)N=C4C5=CN=CC=C5 | DF4A686373C6CDDD_565E2C38220CC7B6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SC4=C(C=C(C=C4)[S](=O)(=O)N5CCCC5)[N](=O)=O | 5A30203E59D9DC0F_5438E037EF61AF86_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C[N]3CC)=O | 49C7C1FDA3D08F83_0C1F3883F22236BA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3C(=C(C(OCC)=O)C=N3)C)C=C4)=O | E5E945E5E1A07C2D_E887FD3EEDA1E218_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CCCC3)=O | 500FD250457B4D9D_967B16044ABF521F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C=C(N=C3C)[N](=O)=O)=O | 972B4FCD36EA198C_11D40302A321B0CF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=CC=C([S](C)(=O)=O)C=C3)=O | ABB69B157F0C9B08_676F9B7800A7B791_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(C3CCCCCC3)C(=O)C4 | 199B21E0E47F8393_7DB70482E0A177CB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=CC=C3)F)=O | 7D13E8D10523BEF0_65E9AFABDEF17929_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C(N(C)CC3=CC=CC=C3)=O)CC4)=O | 0A8C4BF2A056E5EC_FBD133F91E23F8FE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=C(C=C4)Cl)Cl | 43F51F2E2EBC430D_05B733B8578AC552_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)NCC3=N[NH]C=C3 | 25E474F92D8D69F1_C5054A4883F62A87_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[N]4C=C(C=N4)[N](=O)=O | 7EBD68A9ABCA6871_9F9F484F58B1AB31_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CCC(C)O3)=O | D4D9D0ECE1E30857_F44E7C1BDD7E3FFA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC(=C(OC)C=C3)OC)C)=O | 5E7F420A099AF8D4_65374BB14BEE5E65_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=C[NH]4 | 900FE0C1D14CD910_6A995D1719591B4B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=NN=C(CCOC)O4)=O | FB0B0E490A33D1DF_90749E2091A062AA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NC3=C(C=CC=C3)S4 | AC6A58FF25E31B57_1DF23B9FD563CB63_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC4=NC3=C(C=CC=C3)S4 | 1205FF34B24735AF_3B2FB0BAFB2455DF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CCN(CC3)C(=O)C4=CC=CC=C4)=O | 1D95EC78CE9333C7_D43F9123190933D3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)NC(=NC4=O)C5=CC=CO5)=O | 1A28CBBCD3B06051_A9F0BF903A8F0415_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C4C=CC=N[N]34 | 926C830B471D5D2C_8B1A2179ABB2B150_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[N](=O)=O)Cl)F | F06ABC91704C1A70_5AB289AA5F894F0D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)N=CC=N4 | 3469EB1C90943E4C_CFCC32374A9509BE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=N3)SC4=CC=CC=C4 | B0D03AD86E1B644F_37CB0AB18B43FFFC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=CC=CC=C4)=O | 638FC79B25643848_D353D1DC79B9D12A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(C3=CC=C(OC)C=C3)=O)=O | 5E44A39697A0C68D_26B52C1E16DFF3A3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(OCC)C=C3)C#N)=O | BE9D3F5D0088CBED_FA6F0F27CD3A33A5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(C(C)C)C=C3)C#N)=O | A7659A283D07986B_4FA5234738073A7E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NC4CCCCC4C)=O | A4B5C6C25454CEDB_838CDA43865777B4_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC(=C3C=CC=CC3=C4)OC)=O | 7ED8F11358024CAB_CDA9B89C496DDC6F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3[C@@H]4CNC[C@H]34)=O | D4395A5D7395DB79_5C9D2E0269EFCE4B_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)NC3=CC(=C(C=C3)F)[N](=O)=O | 1E8EF4AE68860361_3E1216D4D54426DF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(N)=O)N=N3)=O | 0E8B52488CE93208_AF6E7E6DFF35ACF3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCOC3)S4 | 66B578F35DD94EC3_A42BBC2DE3BA1D8E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCC#N | AB4189BF766BA2AC_32D1EE113076AA36_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4=NC=CC=C4 | 49E8AF7BA4183C25_3EB89AD47A82D4BD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(C)C=C3)C5=C4CCCC5)=O | 63FA34596A4EA907_109F86E201927005_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)N4C(=O)OCC5=CC=CC=C5 | EF122FA6878DBF15_3B187E7572AC5C13_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N]3C=CC=C3 | 0098848A5B688EC9_47A532DA40A2497B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)[N](=O)=O)[N](=O)=O | CF9CA51407E9A538_9C1A63521E4C8FDA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CO3)C(OC)=O)=O | 6CCC30A63E603C01_4EB8D46CCDD16662_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H](C)NC)=O | 4DFE27259CA8890B_84C40F3F77822671_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCC3 | 8066929D68A731D5_A2019BD3AF3753F5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC=C3 | 3E7B9C75CA2F7454_D30B7FC0C382CDB7_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C)=O)C=C3)=O | 0D7A2DA34FAAE827_2AF134E973E77F0B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(=CC3=CC(=C(OC)C=C3)OC)C5=NC4=C(C=CC=C4)S5)=O | 005568227BAB1004_109C99CAB908422F_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC(C)(C)OC3)C)=O | 5F3A7DBD95422A8B_2478F8400A4AEDD4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=NC4=C3CCCC4 | B59A36CE28CE38B2_BB19EFFF79E911C3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C5=C(S3)N=C4CCCN4C5=O)=O | 6D57C8A7CF61D5AB_61973732077F480B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C(N3CCN(C)CC3)C=C4)F)=O | 682D3C45F6D6CE2E_A7E21E551FF6405B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(N=C(C)C=C3C)S4)[N]5C=CC=C5)=O | A4F05EE2903A06AE_4E999F224BF33221_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC5=NC3=C(C4=C(S3)CCC4)C(=O)N5 | 03C50AA4A4A2ABD6_E525F394EBEC5FC3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(N(C)C4=C3C=CC=C4)=O)=O | C2C7EE3E8E3FF1EE_AB4FEC91E556F35D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)NC(=O)C4=CC=CO4)=O | 16E0CB394055E905_4A7C5D5303B5CC0C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(S3)C=CC=C4F)COC5=CC=CC=C5 | 3514C6E41FFE5A43_C723DC0CB0CFFDA6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=CC=C(OCC)C=C3)(C)C)=O | 03760691E04BC141_112ED187BA03D44C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(CC)OC4=C3C=CC=C4)=O | 192218E3F6EDA359_62A61BA00D09D781_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4N=NC5=C4C=CC=C5 | 63CC935B137A7B5E_479428959B0BBBD4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(C)C)C)=O | 59E9F5B4F4B3DE5A_1B89327CBCB1F9FC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[N]3C=CC=C3)=O | 6D9AE72235FC30E0_AA36FE309CD3CA02_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCOC3=CC(=C4)[N](=O)=O | 75E31BEF81A4F59D_FE97BFF172B70DA3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CCCCC4 | 0BC7CD778D81F94F_0BB350B00F91404C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(N3CCCC3)C4=CC=CC=C4)=O | A4A8040730A95955_1239BA8A3DC07717_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C6C4CC7C5CC(C3C45)C67 | 235E69F0BD783A6F_60411D78719884C8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)(C)C3(C)C)=O | 99E41D473479088D_BD7D78D462B5730A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC=C(C=C4)F | 2BDE0C62C7A6317E_A2FB7C1433A75C22_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC(C)=O)(C)C)=O | F7605A199288D609_4F1E2CB4605C491E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCC4=NC=CC=C4 | AB835D238A6BFD76_BE5C65CD893A80E1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC5=C4CCCC5=CC6=CC=CO6 | F2C412BCCA0AAD83_6E4D36DED493D58A_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(SCC3=CSC(=N3)C)C=C4)=O | 797FDA4E7D25E2A3_0EFAC7C9F34CBA3B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC4=CC3=C(C(=CC(=O)O3)C)C=C4)=O | 5821E1152630446B_8ECE7BCF56BE8C5D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=NC=C(C=C3)C#N)=O | 10192FD1EBA012FD_C5B81B1DE54D1A0D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)[N]3C=NC=C3C=C4)=O | 15FD7CC9C8298652_2ECFD30D12F8342A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C(=C3)C)C)=O | B2FD36DFEB52D537_D67925A457836D23_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC=C(C4=NN=C(C3=CC=CC(=C3)C)O4)C=C5)=O | 0123E55C5AC859CE_4FBB2F5DDB756FBD_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C3=C(C=C([S](N)(=O)=O)C=C3)OC4=O)=O | 865E291D66668651_F5479C1551F0E5DD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NCCC4=CC=C([S](N)(=O)=O)C=C4)(=O)=O)=O | FE5C89AC8DEF2884_B2E3C9619726BCBD_6038_UN | 38 |
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