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(C(C)C)C3=CN=CC=C3)=O | 067FCD61A01B0A3F_1EAC9860F3E443EA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OC)C=C3CC(OC3=C4)C)=O | 283F66941EF7E3C9_C105895BB80E4BF0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3CCNC4)=O | C5A38CFBA3A1B677_07B77AC8D91246E3_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC)C=C3)C)=O | 29D35978A8D2E102_F6D310CAC98B5EB0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=C(C=C4)F | EB2D2B584E2B148B_AC24F7D2717B063A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([Si](C)(C)C)C=C3)=O | DBD20F36B9ADF944_5DC6D18FEE9F7DDB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)C4=C(NC3=O)N(NC4=O)C)=O | 75C117C850C5E603_A16700B7C06EA93E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(ON=C3C)=O)=O | CDB8CAA560EFC9FE_03FE3C1502354631_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC(=C(C=C3)Cl)Cl | 512B038B5F6A4037_156CEB63F541DDBA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CC=CC=C3)=O | 7482428B355B2BB2_4021D5AAED989C82_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=C(C(N)=O)C=C3)C=C4)=O | 58812E3F9D21BD81_F582E398D10AD222_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4=CC=CS4 | 20F48E8D35F9E689_EF9439F3CC5FC81F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(C)C)O3)C)=O | 643AEE9167517B7C_6F58B16D8B4F1FAB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C(C)(C)C)=O | C754DAF47B1A7B7E_F001BD4E91E0085F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=C(C=C3)F)F | 6FCD73E980852305_A65229E158CE2177_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C(C)C3=CC=CC=C3)C(C4)=O)=O | D2A1292D0A712558_54EC44B571D67221_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)SC4=CC=CC=C4 | D1D2A70CFB9A6989_AF34EE8B26A55D63_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC5=CC4=C3C=CC=CC3=CC=C4O5 | B61B2B62E8202215_C2E2FBE96EF7D6DA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CSCCS3 | 51B4E1932EF6F9ED_6F22CB3B95E85F90_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=N[NH]3)C4 | B0ADB9B80811C180_873859A41818E821_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC=C(OC)C=C3)S4)C)=O | BA1DD007E17D2C80_9A6BA09EE3708CC1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)CC4=CC=CC=C4 | 0CC292BB86519831_309AAC22442A6375_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(C(=CC=C3)Cl)F)=O | 91F7B418DE47ADC6_2FFCD3F89DB457A4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)C(C)(C)C)=O | BB6DE05E9A121365_2A209B4BFD94609C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N=C=S | 7EB9B7FE983AF51C_82508A7ECFAA3A0D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CS3 | A441DC9B4CED50F3_7C1BAC7F33DADE9B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3C[S](=O)(=O)C=C3 | 972D05FC2B702F89_24B9065F4768B063_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(C)(C)C)CC3)=O | 74575AE982A90034_6E281ABDB9024091_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(N)=O)C=C3)=O | 6D1B078EFA61FD4D_913D4E5F20D67185_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)NC=NC4=S)=O | 2F50570207233CC5_70C0E4D4FB42C48C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C4=C(OCC)C=CC=C4)=O)=O | 7440AD1B3E836B94_70C6B5D6BCFD0EF0_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C([N](CC3=C(C=C(OC)C=C3)OC)N=C4)N=C5)=O | A53FE924444DDCB7_A96B9A4DB1BE1105_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC=C(C=C4)[N](=O)=O | 4CC4416634660F67_055861CE6661F498_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)C(C)C)=O | 57D41F8FA350E7AF_E3DD69B52917EDA9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(NN4C)=O)C5CC5)=O | 4D3C934274B093D6_210EA6E06504C978_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)[S](=O)(=O)Cl)=O | 8188D2804692F5C2_3DE0AEC3784A9974_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC(C)(C)C)(=O)=O)O3)=O | 09747518226E74D2_7BECB5A43C7F1CA1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)NCCCN4CCCC4 | 375068CDA281B3EA_F1C81493DE90FF34_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCC4=CC=CC(=C4)C)=O | A2DF14C128DFEA45_40154B6F67CA4087_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3NC=C(C(OCC)=O)C3=N)=O | 5185E5299DBCB903_BAC0FADBE648F332_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=CC(=C3)C(N)=O)=O | 7551E3A552C3C7F9_5BD452910F37DAE4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CC4 | 6AF3F1BDD98124C0_267888D48801C61D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(CC)[NH]3)=O | 042D8088FF9A8976_BAB60529A25864E6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4CCCO4 | 34737F63FF7C3014_BCFB1CEC3FB36986_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C=C3 | 2CADE1D7AD82FF45_443485C3BD27E6E8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCO3 | BC296B2957A2998A_1F749816470867CE_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3=CC=C(C)C=C3)N=C4C5=CC=C(C=C5)C)=O | 8F62C5E22B32E906_1272179BCC814159_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC(=C(C=C3)F)F | A39B228750B2D3B6_C7C63BF5EB9408ED_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OCC)OCC)=O | 72A1526BB4A6778A_E9D576AADD6E576F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CSC=C4 | CAC7041A3227F92E_E081C5E7BFEB9D4E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=CC=C(C(N)=O)C=C3)(=O)=O)CC4)=O | 31E3F7C350B5F67A_C1F7C9879D513E14_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=CC=C(C3=CC=C(OC)C=C3)O4)=O | A4B6C8771D566820_D6ECC067C8919E95_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4=CC=CO4 | 3CB52A7976437B55_F1EC2DF60680E32F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]4C3=C(N(C(N(C)C3=O)=O)C)N=C4)=O | 0E2FBA7FACDC3A35_18AE86EE586C5682_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C4=C(N=C3C[S](C)(=O)=O)C=CC=C4)=O | CA802B5546A099B9_79EE9B676FCA965B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[NH]C5=C4CC(C)CC5)=O | E9F5C217665246FA_9F4225EBA33AE8D2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]N=C3)=O | EC7D99F01D76AD20_4181421950E09F15_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CC=CS3 | 8FABF788A90E98EA_D570EAAC4747DBD6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)C4=CC=CS4)F | EBC9699D6D879E26_B1C16598C2BBA925_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4COC3=C(C=C(OCC)C=C3)C4)=O | 068EF597F04AF62D_8C0A18211C0D6215_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(OC)C=CC(=C3)F)=O)=O | 041A9C0B2B5302A6_49A7A74145BD98B5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CCOCC4)F | 1F9E9AA33F97FF69_DD0C1C41297E6014_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C=C(C)C=C3)C)C5=C4CCC5)=O | AE5E9C5B4164B02E_090BF31877E5E6A9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=C(C(=CC=C4)F)C#N | BB09AE3671FD2E90_B8ADFC541A4E4A39_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CC4=C(C3)C=CC=C4)=O | A64860DD933D0C68_80BF9DCBA8D4BB4C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CC)=O | 03B55BCFDC010031_5D4BD07178B7BDCC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=CC=C(OC)C=C3)O4)=O | 97B339AE99CF6038_06F54CC27522A143_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCNC3)=O | 45A4D26E858EF5E8_D7455B910512A54C_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=NC=C3C4=CC=CC=C4 | 4882D4CD856E16A3_798B11BDCB76FA37_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSN=N3 | A72DE119CAB6E024_53413CA70F06E66A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)[S](=O)(=O)N4CCC5=C4C=CC=C5)=O | 40EDB9A26DECF517_12327951917BEEC1_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NCC4=CN=CC=C4)=O | F4791818C19DADDD_C3463E9BF7707AB0_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NCC4=CC=NC=C4)=O | 18341CACEB2DE811_48263D5DE3CE94F2_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC5=C4CCCC5=CC6=C(C(=CC=C6)Cl)Cl | 8A325E82E33DAFF7_C6B891E86E3A7A3F_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC(C)C)C#N)=O | AF6F0DD390D77FDE_97A549766D34CF26_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](N(CC)CC)(=O)=O)=O | 9F459EA094A96E89_CF99D2D34A1E4626_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](=O)(=O)N4CCCC4)=O | 29869B2A1A15A6D1_1008A39A3EAD12EF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([N]3C)[N](=O)=O)=O | 3F3FCC586166B081_A8033BA36C1A235E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(O)O)=O | 0E872C9821F369EF_02B25249240AFC91_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)NC(=O)C4=C3C=CC=C4 | 519B9D2D10C55012_EF95B2AC529E8C30_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC=CC(=C3)[S](N(C)C)(=O)=O)[N]4C5=CC(=CC=C5)C)=O | 9C50C28D8FC61A27_7FAD77B68F365508_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)C[S](=O)(=O)C4=CC=CC=C4 | B52EF035CAEB9071_C878705241EE755E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(OCC)=O)C)=O | 293D42B43B955E1A_1FB8F0D1E92936C2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=CC=CC=C4 | 82F59A96AAB4B196_6A30B963105ED2A4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=CC=C4)[N](=O)=O | 00132F6E0ABC3BA5_9E58AD7072FCB957_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](C(C)C)(=O)=O)C=CC=C3)=O | 8AF280498844C5F6_51A3CE571892C12E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC3=C(OC)C=CC=C3)C)=O | AB5298723D6B5658_7AB4F93B520F0EBB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C5=CC=C(C4CC4C)O5)=O | 9E31EA8E90F212F0_1633E0A85F70BE2C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C3=CC=CC=C3)=O | EA58CC814239C6FC_0E529385537C3B8B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCN(C3)C(=O)C4=CC=CC=C4)=O | 698432A62409469D_A3D41B976E5B1C2F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C5=C4C=CC=CC4=CC=C5 | 5A628A260F4C4E3D_3AC45D2C738571D8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC5=C(C=C4)OCO5 | 50633F80369D03F9_714F332B63FFA93D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=C3F)=O | E2CE7C761FAFA07B_7EF6D405AED477CF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=CC(=CC=C4)F | BBB931DF57B63E8F_351D550E553F9595_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)N3CCCC4=C3C=CC=C4)=O | 76D6E71E0A9F9ABE_47026CE38B0BD76C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C[S](=O)(=O)N)=O | 8C623727E19B762E_17EC12951E42DDDC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C=NC=CC3=O | 4B6F905018FE489C_AA9A84F5C002CE64_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)CC(C3)(C)C)=O | 9A584D5B2F6EC62C_AF66A750F762B46C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=NO3)C4CC4 | 2DB200A58CFFD4C8_9C9BB8EAEC2E333E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC[N]3C=C4 | DDB01AA703CF2D68_29278F08522F9B74_6038_UN | 25 |
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