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([N]3C=C(C)N=C3)(C)C)=O | 9173F9B8D4F36303_F98386E02ABB2262_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@H](CCO3)C[N]4C=NC=C4 | FF97DD896520314A_E9B16D090BCE05BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CSCCSC3 | 8F6BCAF0CCD7F045_B0FD90A6D56B0F9C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CC[S](=O)(=O)C3 | 2B164B056325B077_B5E56693C5C123D2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCN3C)=O | 80684058C6459657_F8367ED4644E1B69_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C(C=CC=C3)C)=O | 59C5713AD546EDF8_2410357762428669_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4N(C)CC3=NN=C([N]3C4)C)=O | D884F3BAC182F0FA_F4F45B4C9B4F34EB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(SC)O3)C)=O | BFAD5C2E55B2A8E6_4AE9C2B266ACC4BE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCCN3C)=O | 1D219861AA8DBC3F_70AD475712D36B5D_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CSN=N4 | 7FD1B3F4788C1204_B452DC1AFDE6C616_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=C(C=C3)C#N | A12F2C3BBEA7A927_E9014A223BAFA257_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)CCC3=CC=CC=C3)=O | 9D64A65CE0E98716_1E53A623D28B274C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5=CC=CS5 | 8A8DCC795628A3ED_DC2E3C75878FE36C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=N[N](C)C=C3)CN(C4)CC5=CC=CC=C5)=O | 6A03D92E6E0E1DB9_C8A9EFD49EEEFEF2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC3CN(C(C)=O)C4)=O | BBC74D118B853B82_33980EB238A11AC9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)CCC(=O)C)=O | C5172D270A49FD3F_93002948D5146320_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=N3)SCC4=CC=CC=C4 | 33CA944F7E12BC96_B6329B4243FB9BB3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(CC)C3)=O | 4FF34ADC58071F8D_AB73D89528C26ABD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)OCC)=O | 951EAD883849F374_9FCA86AD335880B0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C3C)C4CC4)=O | FA266962937C2888_2CED03EBCF0E0428_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=NC=CC(=C3)C)(C)C)=O | 200C38E4374FAA8D_06C659DE2B3CB06E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3CC(C)C)CC4=CC=CC=C4)=O | D47C11D0FCC49C8D_41A6F77DF37017C9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CC4 | B803A7989A1235F2_3E3EC872D98F2D4A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](CN(C3)CC4=CC=CC=C4)C5=NC=CC=C5 | 0202E18547D99E90_A86B8248131694B9_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=CC=C3)CC4 | C40B6DD360FE4D86_786674F0A67C365C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5CCC5 | 2EA34F151A8A428E_97DDDC8B1FB1F87F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)N(C)C4=CC=CC=C4)=O | 984FDF2FC09AD366_D30BBC40FD660919_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C[S](C)=O)=O | C09AA157D6403436_4E476EDEDDD3FC79_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3OC(C)C)OC)=O | C83A24474F19D578_F246A30A53AAD7DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=NC=C3)SCC4=CC=CC=C4 | E6658D64A0530C0D_AF5CAD28AB77D1BC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCCOC)N=C3)=O | 111FFB0E345DE306_71F1328E23A1685A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCN([S](C)(=O)=O)C3)=O | 0E436C6417C0AC96_DE2914F1421375B4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCOCC4 | 95E7D45072884168_F0E1D5148F9FF427_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC4=C3C=CC=CC3=CC=C4O5 | 91B0B0DC619AACC5_6FD3053A29AD9FBF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=C[N](C)N=C3)CN(C4)CC5=CC=CC=C5)=O | E0D2090F3EE72A41_0D574C1311ABA92D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCOCCOC)C)=O | 16D284A8B631360E_824F1D38DE7C9827_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=CC(=C3)OCC)=O | 9C11D352871471E7_088A0CC27E71CEB9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C(=CC=C4)Cl)Cl | B46F06FF5B6E8D3A_52C558F76E25F1F4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C)(=N)=O)C=C3)=O | 754CC71C9814B457_41BBC0C2779567BF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCN(CCC3)C4 | 1D0328D2B85C557B_715F8DD8AEF999C2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4CCOCC4 | 2E97B47B824A374B_8F0E381CC472A288_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C4CCOC4 | 26CAB8E7DAF95814_DE68C2311A7B9DAA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(N)=O)O3)=O | 708542DB4C3F141C_0B7E0281524244F7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3=N[N](C)C=C3)=O | 4DF947458E30A4D5_B2EC177F8BEDC619_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)N4CCOCC4 | 98688F80D82399B5_0E03E4E4B080735B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC(=CC(=C4)F)F | AB7E5A3CE3599CFB_BE1E298CE96C3FC9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=NC=CC=C4 | 648B7EC5680B04D0_0A70134778B1174E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CCCNC3)=O | 98917397157664F7_0A16591833ECB95D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCF | E39B370A07B6495F_EEF3593965882F89_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCCC3)=O | DABA46DAC76EBE83_7BC947323B5569F7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=C(N)C=C3)(C)C)=O | C5591EE8BEB19231_97EECB9FBD3D20FA_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(N)C=C3C4=CC=CC=C4)=O | 0E206BA5405C9A29_AD1C8D905AFD8673_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)F)Cl | 20D54C6F6672C53A_C0FDF4C4EB31DF8D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3CN5C(=O)C4=C(C=CC=C4)C5=O)=O | 606514328ED03A58_0F85B26AD6FD5DF8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](C(=C3)C)C4=CC=CC=C4)=O | 546F605761C202F5_F82C7F1339C6B146_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N=[N]#N | E987C1B89195ED3D_250B488359548319_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC=N3 | FC494A3F78E6824F_32F8B5850FC796C8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)OC)=O | 63F4EB283C7E5AC7_6C9C6D415FD28ABE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=NC=C[N]3CC)OCCC4)=O | 133D04171E38973D_37B6D4C49D49C1ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3CCC3)C4CCC4 | 71C84FC7CAE82983_BFFF70F487098CCF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(C=C3)[NH]C=N4)F | 8F3AF389C39C6BAC_372246CB7E103B41_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(C3=CC=C(C)C=C3)=O)=O | 437E5EBEFA76F372_F26EAFD6600B49A8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CC=C(C)C=C3)=O | 905B65C36D0DBCF2_C2D2EFF086BC6374_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OO)=O)C=CC=C3)=O | D2F79F98B6AC57B9_8AB1D60AE2B4E0DD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C3CC3)=O | 92C3EBCE60FFC525_F948EC17A9AB3580_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CC=CC(=C3)C)=O | 6BB6C1342FF762E8_2A58A6787B251528_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC=CS3)=O | 1E05EDE202AE21E5_4469059C7AA4BDD8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCOCC)N=C3)=O | 44C9DDF7256DAB95_86789061D41649E7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NC4=CC(=CC=C4)[N](=O)=O | 5C9B5CB56738C50F_52801DCDFB9B308D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)C(C)C)=O | BABDDC3DB55CB1AE_55D927C7CEB5A991_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(NCC(OC)C3)C)=O | 850E76478EA886D7_9825AF5D8EC6CE7F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C]3(C)C[C](=[CH2])C3)=O | ABF00DBB7B163B03_6F9730FFF55E63A2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(OC)C3)=O | 038E7A96778932FF_FCAEE602E25113EA_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]4C=CN=C34)C)=O | 71389042B361ACAD_FE11DF20EA9E2B0F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NN=N[N]3C=C4 | 820FC20562901223_A33FD8357FEF4344_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3F)[NH]C(=N4)C)=O | C0E1AA438DAB0B11_A10191D27B4EA6CD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC(=C(C=C4)F)Cl | 48293DF356582248_3CD8AAC0BBC1F1A9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)N4CCOCC4 | 38C3DD73AC175EDE_EBE1DD85A2891E28_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(OC)C=C3)=O | 9501AE25059FB5E5_253E3A60EC495C40_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CCCNC3)=O | E3350B84EBC1756A_A1333432DDFD4F8C_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(C)=O)C=C3)[NH]4)=O | 03100097EC9E6787_F88C34D0735B935B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)N(C)C)=O | 6F578D1A6683D4E6_7DDF84CBD35850B8_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=NON=C34 | BFD2AD78C7997128_357C2159471A6161_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C([S](N)(=O)=O)C=C3)CC4)=O | BAA883F476F26084_4CD40C29FECD59B9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC=CO3)=O | B206C19D389830C0_83AF9EFECD6FE0B4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=N3)C4=CC=NC=C4 | F1DBDE074431DDB9_5CE8EE0BE66EBBEF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3O[C@H](C)CN(C3)C)=O | 0679615469567008_A506145671198806_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4CCOCC4)=O | 15D4321A95BB9904_DDC0C45A72894D91_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)OC3(C)C)=O | 6B17849D77A962C4_6FDB8EFE48F7B0E5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCNCC3=O)=O | 24437B2E47F6979A_0A348F464806EA7D_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=NC=C[N]3C)CC4)=O | B1B677128C471E8F_D0EB299BAC33C820_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CSC3=CC=CC=C3 | 6A514997EAB2748A_A4C5F1C63CE652B2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNC3CCNCC3)=O | 1F4CABADF95542BD_590BBA9E9C0B2507_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC=C3C)=O | 8302D96F314BC5FE_1EC4765099974BF9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]5CC[C@]4(COC(=O)[C@H]34)O5 | 1693564BE377D10A_4E24B1DEF83AC2CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(N(C)C)=O)O3)=O | A0CCA8486586F3CD_2E7EE1C80DF9B1E4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCCC3)C4=CC=CC=C4 | F685CACE7A8A7E40_0737317D82DC9F4E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](CN(C3)CC4=CC=CC=C4)C5=NC=CS5 | 29FACE90B818BFA8_D7647C3BBBC6C530_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](CN(C3)CC4=CC=CC=C4)C5=CC=NC=C5 | 64DBAD23B13553CF_7F7988DFF5A30C56_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(O3)C=CC=C4)C5=CC=CC=C5 | 006312629AD1522A_1A75A340F4C16D7B_6038_UN | 31 |
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