smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC(N)CCC=C | 8C78D393882DBE63_013BB0AA87E03492_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(S)CCCCC2 | A314DACC4E00A015_33E2F6F91A2E3577_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CN=C(CCC2=CC=CC=C2)S3 | 9E14AC9AD8898AF2_D1F17EF064A7845F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC=C(C=C2)C(F)(F)F | 0ECF574D48E05DAA_36036D5172C03904_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=CC=CS2 | 754C19C5DD85C0B4_84DF02C14F9D9B53_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2CC | 838235543FAC9E3A_1A3000214533AD58_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2C(=O)C=CC2=O | 4018D20A53DC81C3_50874DB572EA7071_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC2(C)OCCO2 | B42B54921326BBBD_4A9367D847B46965_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[N]2CC | CB84CBA6442CF1C4_9303F038A1F3B3AC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)(C)N | E13439273E3B25C9_9D3C6C75B87B79D8_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=N[N]2C)N | F3880DD359705222_986ACA2DF2755F11_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CC2CC2)N=N3 | 5B58868DCA5EA1B3_1362FF81A1716364_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(C)C(F)(F)F)C=C2 | 7687A42D2F8A75E2_B9CF122401434FEE_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=CC=C(C=C2)Cl | BC6263CD0EDC08A3_3B38EA4D9F27635C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C(C)C | 66A51705ED828B08_1C2E90BAF5BB6BC3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2=CC=C(C=C2)F | CBB75272554072FB_8A6B82F6E0F29E97_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(F)(F)CC2 | 8F063C5163CCBB9E_2D7B05B0B41E5C75_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CC(=C2)N | F9EAC7AEC433E791_708F107BA4703A76_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N(C)C)C=C2 | 57F50BC3BE032146_D7A6069B63EFA8F2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)OC3=C(C=CC=C3)C#N | 9ABE2D395D5F3801_8A5A4AB860172458_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCN | C6DE76C6E93F1BD3_74532199BE437651_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCBr | AE45D57762D8017A_294B6EB15F1AFF02_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)Cl)Br | 06FC3B7952165A6C_22EE480F4FB156D3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](C2=CC=C(CN)C=C2)(=O)=O | 80F11E8BACC49BB4_951D909F095A5C7D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CC3=CC=CC=C3 | 02389B162B25A980_15BE403CD7FC747D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C | A1495209BE0CC82C_B5D5FBA3B4301FA2_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(C(C)=C)=O | A4EB659F9309E73E_82DFE2D00C74FF01_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)Br | 664049BC97414C0F_3A15D10E16ECF856_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CC=C2 | 384461A718F983FC_DDD5F67DAA7A1205_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)C2=CC=CC=C2 | 58287AEC0C2BB867_2024F70BDF1C00ED_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCCC2 | 1E94A02853548C58_AABAC74B532E318F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)=S | E986AD336A31064E_1C47EFE6C3D87C93_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C(N2CCN(C(C)=O)CC2)C=C3 | E34CA0869DD46C79_95000171A71DF156_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC(Br)(Br)[N](=O)=O | 4CC9ABBD9D5F16B7_F7A58D1361D1D2F7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](N=C2C)C | 472B675B436540CB_A2EFA46B750F4DB9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(C=CC(=C2)Br)F)C#N | 6ADBC94D1762E474_582D3C8DD53198DD_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)C#N | 3D7E64B29CF1A233_6E0491D2D4A6E28C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOC2=CC=CC=C2 | 26FEC7A8730F207D_BC17E5E936A17388_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)[S](C)(=O)=O | C7B0776D136EFB17_214D958A626A2B07_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=CC(=C2)F)Br | 187194A28F97701D_70629DAE455EA9CC_6031_DP | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCC2 | 60756027C1A7E7E3_5AA41D5DE3A99CFD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCCN(C)C2 | 4B8847792D24358D_C0770DA2D4FE1A84_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(C)C)C(=C2)C | F122D326442112D3_BED35BF58B7BEC37_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC(F)F | 843308EC2BD494F5_42A2CD5B9E877B70_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=NC(=N2)[N](=O)=O | AEB22C6989C5A32E_49CB705777135D6F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)C#N | FF8711286E14B335_D0E37128D8DDD232_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C)C=C2 | 992339B57D5FFDDD_9380AD46BB338B39_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCS | 05CC41FD9E84BDF0_1DDF3200B910A2B4_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)OC | 3F7C268DA09A3D71_C10E7135B9F9C361_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC(=CC=C2)Br | 533701E5D3175C55_A31D38D8BDC0BE60_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C(C)C)N)CCCC2 | 2F2D060F403CC489_89D4B9C9CE78ADB0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCCC3 | F3068DFA0CDEBA9B_B3BB50F2DA11C944_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCCNC2 | 8407FE221CEE1545_134FCD9707BA530F_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C2)C(=O)C3=CC=CC=C3 | 3C4764F06A7428A4_1F289DE6DC95A7B8_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCNC2 | 1C91535C936B2FD5_51A26EBA25CFB358_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2[C@H](N(CC)C(C2)=O)C3=CN=CC=C3 | 3F3F1C8F82CE8865_650FD1F4D76DBE99_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCC(C)C2 | 66E1CE7596187BE0_ADECAD65AD84517F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=NC=NC=C2 | 1831FD7EB6CBE523_BBDF59E73CEA49B8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(OC)C=CC(=C2)Br)CN | 13951A2C20F9E77A_730892FC643CF84C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(C)C(=CC=C2)Br)CN | 2C516B4A0066C94F_D91EE0A59ACC7734_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(OC)C=CC(=C2)Br)CN | 13951A2C20F9E77A_A77C9DEB4A777314_6031_DP | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Br)N | 512511C709C6C23B_B24C0FB6BE66627E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)[S](CC)(=O)=O)Cl | 441BF8D102505D0C_3FEE99CABF9765EB_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(S)[N]2CC3=CC(=CC=C3)F | F4106619F6B35860_88E03F6FF77A92AF_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=CC(=C(C=C2)F)F | 8B91B496F9E6A1A0_66E249099DA346F9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](C)(=O)=O | 9441E6FA68C2E7CD_DB07663ECC15DF40_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=N2)N | 25384C28EDBBE810_2B6D48639D82E54F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNCC2)C3=NC=CC=C3 | 07940A67E38DA4BA_55AE09D0067F43C4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCC[C@H]2N | 819EAEC6FAB36CFF_BCDFF13937ABF0E5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)C | 7DE8D2770C0B8F8A_24633C69E1EAA6B8_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(OC)C=C2)CN | 4B8DF9A883414E99_E41A0F9AAA21E477_6031_DP | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CC2 | 3CA2CA8A558FE487_49E910A05666FF58_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=NC=C2)F | 717A03DC93E2AA5D_F29BFC6CBCF6F339_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=N[N]2CCCC2=C3 | BFF7D8E758D8C27E_0ABBB916F7A61803_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C3=CC=C(OC)C=C3 | E638CF347BC66A2C_1862996E3643C1B3_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2=CC=C(C=C2)F | CBB75272554072FB_2947688B9EDA3597_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC4=C(N2CCCN(C)CC2)N=C3C=CC=CC3=C4 | 42D07F6E7EF0E32C_27CB5AB926B05250_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2COCCC2 | A050E1525BB0BD58_D35B8F10825F05F0_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3N=C(C2=CC=C(CCC)C=C2)C=C3N | C87B2D28216C13B6_0204809293B89196_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)C(F)(F)F | 834A081CEB777347_3B097308C31DA41A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C(N=C2)C=CC=C3 | AC44410B449C3A60_DB52FDBDE9FCBFE3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)C=NC=C2 | 0701E045FEB4DBBA_6F3ED056CD757262_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CN3CCCCC3 | 06A57E4D2C942347_C1871823A6ECF476_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC3=C2C=CC=CC2=NC(=N3)Cl | 15BA328C538E3D67_68DF7940D6A9894E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)OCC3CCCO3 | 5BFCF539C8BBE905_EF159282C74CC438_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)SC(=C2)C | C0168BB605AC4C4C_CA11EDE5FEE4FA90_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2CCOCC2 | D1DFFC55F2F29FB6_F49583B3C922B913_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=C(C=C2)Cl | F45D3C359AD8A534_3CEDC402FA2A7214_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(OC)=O)O2)C | 582E784598FED9E4_32763894276FDC2E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C)C=C2 | BBD69B52D98988BD_7D84825FB3773A1B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNC2)C3=CC=CC=C3 | 0D6448DDE6A49851_DA71657F1C7986AA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC=NC=C2 | 9AA7EF705D14E15A_AE51A38D5CC6A5A8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)NC3CC3 | 8F5E8BE9B716CF32_BA1A53718DC5836C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H](C2)C3=CC=CC=C3 | 5D76BAEBAB2A1BC1_0657303C02CA6F12_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(N(C)C)=O | 56C9A1877848D05E_1E17530C7DAE8D03_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CNC2 | BB6DA25457736E98_B59C8D8771662C9B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C[N](C)N=C2)N | C89EC8A4CD841281_D0739F8ABB944FAB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C(=C2F)F)F)Br | 4F8D576A15C03A7C_FF107E120E62E71D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN2NC(=O)C=CC2=O | B58D5995F4DB4ADD_ABD703C7E637891D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OC(CC)CC)C=C2 | 9E1324C7209B68F8_5162026AD9174AA5_6031_UN | 26 |
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