smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC(C3=C[N](C)N=C3)=O)=O | 0EC943FA0082A460_790DC8427E0F8488_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OC)=O)OC=C3C)=O | 1CDC36050B67E270_3E9760BACFA4F46C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)S3)C)=O | A10935DA0488A94D_AF0488F53C113B6E_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CN=[N]#N | E9E1726373775E55_AF5275D66710FD62_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)OC3=CC=C(C=C3)C4=CC=CC=C4)=O | AF8D482947C931E3_CEF27A1BAC443262_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CN=CS3 | A17325C5C52E0BBF_9CFFAC9DDB22C3AB_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=C([N](N=C4C)C)C)=O | E0A3F2EC41E58C61_F8B0A77D1F1B117A_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C4=CC=C(C=C4)F)=O | B664AAD4690DB955_5A8E71E66A93E9B6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(COC)N=C3)N)=O | AA1ACBA7890EB020_F0EC0EF5E71CB4B4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)Br)Cl | 1EF57F264BE0C3BE_ACA1B100A265CA9E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CCC3 | 7F2F9B6E10CC9984_21A34FFBE1EDE80F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OCCC)C=C3)OCCCOC)=O | 050B4C5415F285A7_7F9A9765779DA500_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C(=O)OCC3=CC=CC=C3)=O | DD22ECE34CC3F4E1_244A3FA1C2CAF500_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C#N)=O | B2CF994B88D16209_BC057A002D372D4A_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)[S](=O)(=O)C)=O | D3A48439207CA950_51DE16FCBCDBD1B0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3CC4CCC4 | 6E2624F116C94577_31C12C3238B2D927_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC4CCCC4 | 2013D66EF8EEFB74_5A8D345ADF84C9B0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C(N)=O)=O | 1D5EB0BC7DCF1DF5_FB0FFBAC7C81F626_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3C4=CC=C(C=C4)F | 4F5F75A6CF9DAB26_07D5E5ABB21DB985_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCOCC3=CC=C4 | 50326232C2810266_118759EAC464E433_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CC)CC)C=C3)=O | 7E4F512F920A9AEA_FCA6F4A7002CC791_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C[N]3C)=O | 3BFE63C10E65BE80_C458E3AD24E07C16_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)C#N | FE5EE336048AEA6C_A775902704413763_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3CNCCC3)C=N4)=O | 6C8252C9D54451FD_65E013030207E79D_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(C)=O)C=C3)C)=O | 6DA4BE0587EE8AB2_A5E02487B7BE5B70_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(OCC)C=C3)C4=CC=CS4)=O | ADCA3AA4F2A9C865_CBD8AA4FF52F4945_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C=CC3=C(C=CC=C3)[N](=O)=O | AE048A354947997E_FC9FB04EE03F46C6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)C3CCC3 | D4B7789512FBB337_538FA629DF4BE0EC_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]=[C]4C3CC5C[CH](C3)CC4C5 | F6126AA76E446797_F2E961D92C097309_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C(N(C(C)C)C)=O)CC3)=O | 504D2DF7C77A49D4_5B75EEB1CF9E09C8_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[NH]C(=N4)N)=O | 8E7A810118A5CDBF_38FC966E214D3DE2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3)CC#C)=O | 70FD9F20F5FFD762_AC12C5918EA0AC05_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)OC)=O | 4544B2E141891D6E_4581A3CE25B48F86_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(N=C(S3)N4CCOCC4)C5=CC=CC=C5 | 9F2CCF3D55E7EEB4_3E3671098E5D5FC4_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(OC)C=CC=C3)=O | DD2E69D598F0E6C4_FA9A26C86866BD40_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3C=CC=CC3=C4 | EDBF9DA88F7B1C0D_610A1CA7382CF0C0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(OC)C=C3)OC)=O | F79FC2B5D6A37680_2C352554696432D3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)N4CC3=C(C=CC=C3)C4=O)=O | 5F4F9385D58AF977_BB41176C5B9BEAD1_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(B(O)O)C=C3)F)=O | E64414B9239F2210_76AFD3E326C448AC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCNCC3)C=C4)=O | 05B014CA22F2A687_07B172338F2B5911_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)N=C3)C4CC4)=O | 24A96A4D8E0198F4_84D1E026B4090986_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC)O3)C)=O | F58F3F685A3A79CB_9E1065A8D69FE3BA_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)[S](C)(=O)=O)=O | E64A2D05727F2E2A_596FDE64C1D90D09_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C#N | A14E2DA93628575C_20E1E48094779EC3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C(C)(C)[S](=O)(=O)C)O3)=O | 3A377D7FEB5AC9E8_930423DF2DDDFD71_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)[N]3C=NC=N3)=O | 7F898FFD2B74C563_ADA2E95D03BB46DC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCCC)CCOC3)=O | EB08E484CA999B77_E727261B89929870_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCC(C)C3)=O)=O | 0F5612EB9AA865F4_2A454133753FD5D9_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)OCC3=CC=CC=C3)=O | 12E97D727E2903B1_79F9EFA1802C8788_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)OCC4=CC=CC=C4 | 2679C7E0C33A195C_EA2A432251AF9448_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)C=CO3)=O | 0E333C794BD135CA_7D4D28957BB881AC_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC=CCC3 | F7CC7EDB66B7EACA_F896BB3B400CF02C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3CCN(CC)CC3)CC4)=O | 79F1431CB71B3EA0_20A8E6E55B64B323_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](CC[S](C)(=O)=O)(=O)=O)C=CC=C3)=O | 6C6599A7D018F970_BCEDA9AA819BD4F6_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C(=CC=C4)C#N | 0D83D79107FBC48D_4A911785B159982F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC34OCCO4 | B4B7F5ED96FFDB25_D2E03D2C5C74BF7F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=CC=N3)=O | 85884E1C6242DDBE_FA2FFCA02068864B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3F)C#N | 0248AAB38455BC16_1A58CEA424B3029A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=N[N]4CC(C)C)=O | 79F6AC73A7D3B5EA_BAADB8C4006DB4E4_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C(CC)(C)C)C)=O | EF4CDAC5743C83FA_A1991478C7E1AF6B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=CS4 | D5F3DDDC0D572A61_7384868D5B1778D6_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4(C)CC4)=O | 29A8227CCB6B8371_421CC7F2C2CB830B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=C3)C4=CC=C(C=C4)C#N | 5B66DC409C22262F_3228A92DC52ED02A_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CF | 8D6AC283E7DA06A9_BDB62D33CAA29564_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=C3)C4=CC=CS4 | 2ED75BF7E3730C1B_8ECDDC4147BF13F4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C=NC=C4)F | D57144A82A0FB151_5A7C212CBDF1E11E_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(CC)C)C)=O | 8462E66153243FAD_A203F3B4A739DD81_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4CCC4 | 6DC76DA2CBE686E4_BBE37A57CD627FEA_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COCCN(C)C)=O | F8EB13A8710EEBDB_F57A590389F5DC89_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OCC)C=C3)OC)=O | 9D3C20942EE5A009_831D887F9256400D_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C#C | 597908E96B3FAA11_D865040F811E615C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=N[N]3C)=O | 050CBCBFC53680A5_28B3FB4C7E6EED67_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(N=CC=C3)F | 3852D5B1CCEAA01A_10FCAF22D18DE75E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)CC4=CC=CC=C4 | 6FA8EB440F37BC4F_CEF4F566FE94C268_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CN=C(OC)C=C3)CCC4)=O | 4A3C63C727D620E5_F0BB26E6AC6499C5_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CSC4=C3C=CC=C4 | E5199034925AD674_74875C541DF40367_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C=C(C)C=C3)F)CC4)=O | 5A2C33F3B0B4FC49_7A28D2EAD0E1D2F8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CN=CO3 | FC21701D29F05497_47A2E651E3420B55_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)COC)=O | 82753B7866BC9DFB_9CF2DFFE5BCBEB4B_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3CCCC3)CCCCC4 | 5FDAACBAED19521C_172963BC5F79D84F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=C(OC)C=CC(=C3)F)CC4)=O | 01364BA3429D41D3_E7F283B54C202D20_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C(=CC=C4)F)F | CC16AE3E473B0C26_2BA5A2903BFBBAC4_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)COC)=O | C6D111F813466F59_BD90F806197BCBFC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCCNC3)CCC4)=O | 08EE6F00C5C5AC23_84A60E62A425FDD3_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)C4CNC4)=O | 0FFBD923B4C056AC_092101BBB48C9910_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3COCCN3)=O | 7650A58A9F165D8A_856BE2EEA7BD72B7_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=C3)C4=CC(=CC=C4)C#N | 6519BF934379FC75_67001BF1A026F30E_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4CCOCC4 | E54E7108A70711EF_7EF8DC948727EFE9_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C[N](CC(C)C)N=C4)=O | 76B8AF7E2F023BD2_944336D2961CF11E_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=C[N](C)N=N4)=O | 824C896DFE01EA9A_9DD6F10605CC806C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC(=C(C=C4)F)Cl | 482898344EC9CCD9_2345C8A768D37ECF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=C(C=C3)F)Cl)F | A69278B9FF9E4CA7_E0AFFB8DC281BF60_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C[S](C)(=O)=O)=O | F13005C465AC37CE_9EEC99E13F490AC0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCNCC3)CCC4)=O | F3C502B26F393D8B_6180D7A74D01DBDE_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3(CNC3)F)C=C4)=O | A09F190399F79847_0D1FDA39C34C4912_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(N(CCCCCC)CCCCCC)=O)=O | EF2AF9632F711FA6_ADB2413C68E15D4F_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=N[N](C)C=C3)C=N4)=O | 989817AB7116BB0D_1880D144CF4F89E8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=CC(=C3)[S](N(C)C)(=O)=O)=O | E1EBF44FB380808A_CFFE3A5FB9344D35_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC=C3CC)=O | 8B49315E02860B4F_61CA816B8D9C7179_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)(C)[S](CC3)(=O)=O)=O | 837260DC64AE7050_AB46121E5413BBB9_6038_UN | 27 |
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