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)C=CC3CCOCC3 | E6A8A15C9B710363_640E952D1DC0021B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=C5C(=CC=C4)CN(CC5)CC6=CC=CC=C6)=O | 3BE0986F9D3628E4_04C7B1DE4ED9710E_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CCCC4)C#N | A8F0ABB3006E4570_03B0A10E9C81A377_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC=C(S4)[N](=O)=O | 7E1DC967171EC4B4_E1837E889C1558B0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC=C(O4)[N](=O)=O | 147EB608B72509F2_F297B2894637153F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCC4=C(C)C=CC=C4)=O | 79671BACDD01A5B0_B4D2313BC356A8AF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC=C3)=O | D3B63AFF6153975D_E21C335B85971C84_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OC(CC)C)C=C3)=O | 5AB618E9D74865CF_8D9830648FE80ECB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3=CC4=C(C=C3)OCCO4 | 20186C67E388B798_67D850C72638B0ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)OC=N3)=O | 0C3F6AE812EFDE82_7B529B8C12417DA8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)N[S](=O)(=O)C)=O | 1C342B0C0674CAB0_19FF87EF3D45E1F9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=C(OC(C)C)C=C3)N=N4)C)=O | 076D615404069C3C_46A642607BFA70E7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CS3)[NH]4 | 844ECBC1A1D4D166_0084F40D3CC20BD7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](C)=O)=O | 2A538A2EF1A3E202_D8984FA9527E17B9_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OCC(C)C)C=C3)CCC4)=O | 1AE4B063FB134AFC_F03443316462399D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)OC=N3)=O | B9025929BD0B5A6C_F83EE061091DA515_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)C)C4=CC=CC=C4)=O | 6426499BE56FC109_46E20270E65422F0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCSCC3 | 2DB59EA710734E79_8684B7AC9AB0CE4E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CC)C)=O | C82686287346EB6C_9E9F9DD6C20FC60D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=C3)NC(=O)C4=CC=CS4 | 9EEAD574D090E275_066CC388A33DB065_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3CCCCC3 | 91177C442B5EFCC9_5F9D46F83F28FE46_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C)C=C3)CCOCC4)=O | AD13821CBA8D454C_40A01ABF9F2A58B6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C(C)C)CCCC3)=O | 04901A637AEF3026_869285CF0C233DAA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3C5=C([S](NC3=N4)(=O)=O)C=CC=C5 | 9064720C9F68129A_D10FC3A9B166C9BF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCC(C(N)=O)CC3)=O | 1E917357C328E78A_D0FE13FB71CFE9AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(C(OC)=O)C=C3)=O | 348AA6920BD814B5_490DF60A2A2CF858_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3)=O | 05C6F0E250236156_B74265A5065B8EC0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]=[C]3CC[CH](C)CC3)=O | 09192B5B7D1DADA1_AC5E64B061AC103E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCCCCC3)=O | 53C5D79563C52826_F568538C9D1A5F5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(C)C)=O | 12FCEFCEC2975BDB_5D90A5FB7B3E9AED_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CCCCC4 | A3D512937EFE75D6_5C15C1306FC3E501_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C5=CC4=C(C=CC=C4)O5 | 63218CDEAA64ED1A_D39480D09985E21A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CCN(CC)CC3)C=C4)=O | 9D5F126621D1C5D4_1286A904C270E7AF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=C[N](C)N=C3)S4)=O | 957CFFFADA0D292E_51B8E6378B09452F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NNC3=C(C=CC=C3)C4=O | CD0B4C8FD28D3C77_9B94242F8F6A4B07_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C)C)=O | 93813C544BA552AE_D589B6860698A250_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CCN4CCOCC4 | BBD232197CFC7A35_01DBFB6AA185ED86_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CN=C3)=O | B63100B0D74177E7_24E1C91DEC8D2EE9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N[S](C)(=O)=O)C=CC=C3)=O | D37CC1F2D6053E4A_B5BCBC5BFAB01895_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3C=CC=NC3=C4 | 44699D7AA154CBFA_504F0B01D704012B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC3=CC=CC=C3)=O | 9ADB4E54109DD6E2_BB81651318C0520F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)C4CC4 | FCDDC20BCD2087C4_301C11F3C1F8F128_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3CCCC3)=O | E45792016F877CE6_32E507FE86BAC63C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3C=CC=NC3=N4 | 5B4E80A546E3410E_D1D14120FBE42C4F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CC3=C(OC)C=CC(=C3)C(=O)C)=O)=O | 73011EE6700A2071_423D69D8060524AB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)[N](N=C3C)C)=O | 979CD78B93A99132_B74B0A36348CD41E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(C)C)(=O)=O)C=CS3)=O | 3E31C1BB51310128_5F0E8800CFFAC177_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NOC(=C3)C)=O | EFE7A5306927726F_6D63C5986F01AE37_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)C(C)C)=O | 40BF0298DF7635DB_E56588776108905F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)F)O4 | BBC50E43BD48C3A1_5CFEB818A4F02885_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC(=C3)F)O4 | 8E3F720BDAB1D828_158BBC9011C83B5E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3N=C(C)C=C3)=O | 243BA9CD8CD2F6A7_5C5F8991F4039FE9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3CCC(N3)C4)=O | D4306E0521DB1C2B_4FD2388EA2A4A29E_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CSC=C4 | 1F7F6E9883CECDD8_F740A1D8A591BE2C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NOC=C3 | 44ABCD0BA9C8CEF7_0B838592E2265287_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3=CC=CC=C3)=O | FF40A94DE4D9F14C_D4434FFF6A052127_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCN3C(=O)C=CC3=O | 493850D8FC68E874_B29133A4836CC7D7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)N4CCCCC4 | 882587D2E06760AC_2274FEA9FD066188_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCC(=O)NC3=O | 8259323FC48E5ACC_FCC289E6B3C42CB3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN3)=O | 7EDA0C340C26D788_1D8AD1EE6B303104_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=CC=C(OC)C=C4)=O | 7C8DB3CE8EE83E94_CFE81ED17725E469_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC(C3)N4CC5=CC=CC=C5 | C4916ED42B3E1A87_6F8807168F5CC73A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CC3 | 4B053DCAB2ED0EB7_BB99540FF91954C7_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCC)N=C3)C)=O | E1E4B456C4D77C75_79DFD720F7B6D89F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCC)N=C3C)=O | 7B73068CFB58CB17_C7B1B1D1E96AB9F2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(C)(C)CCC3(C)C)C=C4)=O | 784B60712D2AA99F_AAEA4C232E3D2B78_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=C(OC)C=CC=C3)C)=O | 82B12550EFE95FF3_67AAE338A38B0CA9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)COC4=CC(=CC=C4)F | FAAD138E5E24C6DA_9D7C8865292F94D8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)OCC)=O | 63360662EDF3FF1F_C14D267072F45066_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)[N]4C=CN=C4)=O | 08E4B814F0DD9D4E_2752BF6B8E86A1FD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)N4CCCC4=O)=O | A8ED8A4C2DF9C285_18D0CA1327705169_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCC)C=C3)C)=O | 082F1B56446DD516_5D85D57DDD14A555_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C3=CC(=C(C(C)=O)C=C3)F)(=O)=O)=O | 85C1E916AFC09ED5_421FE20AF4360D6C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC=C(OC)C=C4)=O | 8A33E16E33C11312_DFFB0D177FF23C8D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC=CC(=C4)OC)=O | CCE3F276720E75DF_46704E99D946FC7A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4(CCC3=CC=CC=C3)CCCC4 | 8360E4319FAF867C_E41E588860357D19_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(O3)C)SC)=O | 50D27BEF4C81A021_C89B9377A5610475_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(CC)CC)C=C3)=O | 2519B1972F01ECD0_EF29C804D2C33FC2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(CC3)=O)C4=C[N](N=C4)C)=O | 79F284E2FC9857D7_2AF868C74FEE9395_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3COCCN3)=O | 3D86DB507F8E742E_FAEF8BBF594E1542_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC(=C(C(C)=O)C=C3)F)=O | C7F0569327A4C598_FAD456A25F4DF932_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC3O4 | FBE178210810DADA_D9124801CCD64405_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=C(C=C(C=C4)F)F | 7F26D08E7A66682C_7497B3A779C403AD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C)(=O)=O)O3)=O | 8EC67EB737B2F6A9_8A95557332605FE9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)OC)=O | DAEE8B5FF44AFE68_8290D60EB570EA74_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CCC)=O | F6A330F4A5446249_D9A51EC3FAF0BAD5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSCCCC)=O | 1A8FBAC0DB7D4BE7_85A69B0E7AB21329_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC(=CC(=C3O4)OC)C)C)=O | 65C52CE97126B094_6C27244D213860B9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NCCOC)(=O)=O)=O | 2F9B9BD4BA8BD19E_639E58C8EBE04288_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NCC(N)=O)(=O)=O)=O | F1A350DE9DBBBF46_3F51B5D75B4FC153_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCN(CC3)C4=NC=CC=C4 | 95B3CBBA18F94318_FB8512783B81E2F9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)CCC4=C3C=CC=C4 | 7728CAE5378D8985_56D482E921941C60_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)CCC4=C3C=CC(=C4)F | 59F65AB95B8BC4E5_B8C14A8A3BA6FC99_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CO3)C(N)=O)=O | C4FEE174B9F3A6E2_3808E8A2C5C2DA5A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCC)N=C3)=O | 024FFF56AEE7BE9E_DDED80A86F19CBDF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4CCCCC4 | B2C20E0EC2E54298_A8DF7F6984392221_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)CC4=CC=CC=C4)=O | F105F50452D03F6B_AE9A25B6298BFADF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=CO3)=O | BB3508CCCF02C64D_164F8ADC22DBDD37_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC4CC(=O)NC4=O | 8E6AD08FB1170049_E68D26B825490FCE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](NCCCN(C)C)(=O)=O)C=CS3)=O | BB3E01EEB4AE14F6_46CAE37D676DC248_6038_UN | 31 |
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