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)C4=C[N]3CCOCC3=C4 | 60AB621D0B7209D9_3EC4D41C21801221_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)S3)S4)=O | 94112E201EC7D97B_C5371AA6D6A56B86_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)NC(=O)C4=C[NH]N=C4 | FB8D0F189903F58E_40DB426ECA3D1E10_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(N)=O)C4=C([NH]3)C=CC=C4)=O | E139CFCC56E06F39_74B912A19DF32A73_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]4C[C]3(C[CH](C(OC)=O)C3)C4)=O | 20FDF9D276A8D2E7_F3D88AA2A349D37C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=N3)CC)=O | EEFA84C52F786194_BF896D5CB0EC5ABE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=N[NH]3)C#N | 5A4AFA4D623C7440_42B944C543595C5E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N4C(=O)C(=CC3=CC=CO3)SC4=S)=O | 90BF73598BFA2210_E9567AE4A314530C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[N]4N=NN=C34 | BDB120F713A4D9C3_8271B2401ABE639F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4CCC4 | DF5070356303187A_2C12A54A149A2BFD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3[S](C)(=O)=O)=O | 22B3AC7B3B52A3D9_96C0EDBC9EE9CD6F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C=CC=C3)C4CCCCC4)=O | EB8FC5DD40467409_6049FB94FE68F421_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34C5C6C3C7C4C5C67F | BED90CD0CD8BE512_C40B76F343C9A41C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)Br)F | B24DA6107938277C_5A03FC9366AFF9CC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC(=CC=C3)OCC4=CC=CC=C4 | 5CC7DB84541ADDBA_ECC0FB79B4EBAF3C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CCCC)C)=O | B157DE86EABA11A0_273C625D9CC27B05_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)[S](N)(=O)=O)=O | 181330965284CC43_0E05593F56269BFC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CON=C3 | 45073F63345E610A_75755FD2BC8A14EB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)N=C(S3)C5=CC4=C(C=CC=C4)O5)=O | 645FEBBD2D5FEFB4_B806DA1AB3390E71_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC34CCOCC4 | BE9427FDF6876FCE_C9F1B326833402DC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC=C(OC3=NC=CC(=C3)C)C=C4)=O | B5770B588552D018_675ABB5AFC4C8B5A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC34CCOCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 1C880CF3BEA2DCE2_C0701F7D69980396_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C(O)=O)C3)C)=O | B18FA0420A6C58EC_75C0EFB694160EE8_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[NH]C3=CC=C4F | 691C669233650B0D_7C0C25E2F77A1240_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](NC(C)(C)C)(=O)=O)CCC3)=O | DE75AA7552061F5B_78F5F1F4F4E56ACA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](N)(=O)=O)CCC3)=O | E39CB1359746F0C3_4A774F422A426231_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3CC)C)CC)=O | 7D9A54F1B40AB12E_030F16C0BBBE7E58_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@@H]3CCCCN3)=O | CE2623E19BB1B30B_9F59880628ED27A1_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)[C@@H]4CCCN4)=O | F9C88D35C8EEDF70_A5FCDD56B8FD0538_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CN=C(C=C3)F | 7EF0C8FF0A74F2D0_B449B6EEC81BAC3B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN(C)C)(C)C)=O | 8BEA3FB12A620A66_788D3FA4E499D0BB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34C5C6C3C7C4C5C67C(OC)=O)=O | 4F47BBFEBACE3247_8CA3A80985F1D0C7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)C#N)=O | E6F2012E5FAEA38E_B2DA4252D327A690_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@]3(C(OCC)=O)C(C)C)=O | BB4B99CD12CBC1B3_200E740B6597E89B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C3CCCCC3(C)C)=O | 865E79804749D1FD_2E6209BA5E02460D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C(C(OC)=O)C=CC=C34)=O | B58C9A0BBBC53E9B_54DE6AF3F53785D3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C4=CC=CC=C4 | 04706B49FA38D0CB_436777B0D07EF7CD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC34COC4)C(=O)OCC5=CC=CC=C5 | 8B2CFDCFE49EE2E0_27A42956506B3452_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SN=C3C4=CC=CC=C4)=O | 9BE2222446EB3E5D_B3B445717818A356_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=CN=C4)F | DA39873E2CA9AF3E_B956D640AC385C06_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CCC5=C4C=CC=C5 | 49EEA28D5CA62655_C73D46833788E418_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C#N | EBC31C607C63168D_C2786A416D04CD9F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3CNCC4)=O | 6E73C097B17F9596_728B55AED1C17978_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CCCN3)C4=CC=CC=C4)=O | 05DA4BCA3B0EF6EE_9F267AB7EA54189C_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4CCCNC4)=O | 216069B04C0C36EB_43E3E6C5FCAA790E_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC3=NNC4=O | BF0EEDB4C40A969B_026DD04FB4148B64_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)C=C3)Br)F)=O | 9A8D6C317FDD86AE_C392B93F8D0A0ED5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](CNC3)CC4=CC=CC=C4)=O | 410AD67341DCDA3F_2ABC16B0FC11C45A_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C5CC3(C4=C(C)C=CC=C4)CO5)=O | 5A5FBA39849173A6_7944C47AC280EC9F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CO4)C5=CC(=CC=C5)F | 82E9E663A91DAF1B_9EC5AAC5F080C376_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=C(C=CC=C3)F)[N]4C5=CC=C(C=C5)F | DC362FCE087A0ADF_B72C4F3EDD634391_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(NCC)C)=O | 9C47056ECBFCF687_89C2C16B00BA2FFC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CCCNC3)=O | 3139D3D35AC2A844_D120200E0645F4B7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCN(C3)C(=O)C4=CC=C(C=C4)F | D1F9F0B45E631538_01E3DCCF685E0F04_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](C)(=O)=O)SC=C3)=O | 6183B3799650B83A_03EDA0B92A183194_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(OC)=O)(C)C3)=O | C1316A71D786A091_40DC52E39E13A514_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]3(F)C[C@H]3C4=CC=CC=C4 | E77C0D451AC6B19D_9DA0F94DBDB4771C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCN(C)CC3)CC4)=O | E4F38C796B0F8E3E_895456954EBEBCC4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCNC3)=O | 27E72FE536B7ABEE_E853DFE5B7D50908_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CCN(C)CC3)=O | 6D6FBCD1B971155C_F53EAE4D12C3E258_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4CCC4 | B8B8F3AC266CD9A8_37AA373C41D8AF35_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(CC(C)C)C(O3)=O)C)=O | A42AD330B1E0086A_9F7277FD31DFF8AD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC(N(C3CN(C)C3)C4)=O)=O | 9173CDA310E341B4_052F95739B54D871_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=N[N](C)C=C3)(C)C)=O | DE7922E3760A9D27_D0873E0548D5F825_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5(CC3=CC=CC=C3)CCC4=C(C=CC=C4)C5 | 933EE5993B6BB9A4_95571873F9352F3C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(N(C)CCC3)C=C4)=O | B495DBF74721948D_7441A50353440D5A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C4CC4)C)=O | 511E1C726C60B432_69C3E9DB0783AA37_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3N=C4)C)=O | 7D7A88C23F16CE5C_9562F04B76A6AB33_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=CSC=N4 | C60DFBDC562A28D0_F47DCE3B46938017_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCCN3)=O | 27E72FE536B7ABEE_5B763E95CE4CB14B_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 8CC91C2357895BAB_FE3BC430CCA58A52_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)CCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | F516466479B869DA_6A530874292F00A9_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3C4=CC=CC=C4)C5CCCC5 | 0986E29537448103_F1C8753D4CCC21B2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)CC(C)C)C4=CC=CC=C4)=O | 262807038CEB7628_16099F0248CBE48B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CC(OC)=O)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | B11E67C195850674_0A66AD4BF2A74A90_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CC(C)C)N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 29BEFE282AE4319F_86914EA80FF01BC7_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4CCCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 55C86B7AAEF13F68_57401144E2A3A942_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]4CC3=C(C=CC=C3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 71DF1C549FF646EE_1E47B4F4A510A94D_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CC(C)C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 92C6A1CC8DF138E4_5F3FC8971747B1CC_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CCC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 73E7614CD085DD5D_41A857283E359D89_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=CC=C(N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C=C6)=O | 3435CF17797E1FED_4986969B24A7698C_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 2374A83E99ED66FD_EC31C2A6BC1E496E_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C)=O | 0FDFE5CA571334BE_C4FBDAC76DE34607_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 9DCC15599EAE8DC3_D997774D2A364FC6_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)N4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 076426E84F6FB725_896057E59DBB9F47_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | AB5826EEA30C06F6_584F1012BBC0C0CF_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3CCC)C)=O | 68CD32C3BC3138B6_7ADF115EE9269FA9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C46C3C7C5C3C4C5C67 | 554C74F0AD54F1DD_31590194E5DA56E1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3N=NN=C3C4 | 3DBB56EE98F22BC3_78F9E6C8735B993E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 0D98FD813460E0C2_F30C1CEFCD91B1F6_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCN(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | DE1C4490FBD41E0A_A62976D55B91F3ED_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C(C)(C)C)C)=O | 7751B4D441532AAA_BAF0CB11BE23D58A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3C=C(OC)C=C4)=O | 59CA8E778510317D_F6596C7C3353D0B5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(N=C3)C4CC4)=O | 0778EA0BCB51267B_3D776944BC7C1638_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | ED912082FE7AA449_3D507A7363A640AC_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4N[C@H]3CCO[C@H]3C4)=O | 8130F85802EA58F6_917AADC7A433657F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CC(C)C)C=C3)=O | 470A97A1DF50E4AD_F6A1E7ABCFF72EA7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCCNC3)O4)=O | 1838F05CD0FD261D_A9029D565F77E2DE_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC4=C3CNCC4)=O | AB51741873BB3EDE_0C8AD1C14AD273A5_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=NOC)C3=CC=CO3)=O | 2270779649D3AD56_D29A83141AB4E3C5_6038_UN | 25 |
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