smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3C=N[N]4C)=O | AC91CCD10AEEB71C_147852907F725CBB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C=CC(=C4)F)F | B1DE65E533AEBED7_54A9298D57CACF5E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)C)C)=O | 655A84E43D802A1D_38DF1D024A4416F9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C5CC3(C4=N[N](C)C=C4)CC5)=O | 3ECD2D891A8AB9FD_83D76000A1108108_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC(CC3)C4CCC4)=O | B2388AFDB1AB73FD_96EDC0AC987CC910_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 1158161E162B8084_954A2F4547A78DC5_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3C4=C(OC)C=CC=C4)=O | D4D10B3A0E0F2FDF_408141C872E95FF9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3F)Br)=O | 1C454626591C16DB_13F2949650F31837_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SCCC4 | AD5ABCDB28A5B72E_27F4AC6318DB3078_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)SC(=C4)[S](N)(=O)=O)=O | 7EA02445418A34A8_4C5F665BD26282AD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=C(OC)C=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)C#N)=O | 2600F0A96717F3C4_0BDF24DFF95C2F88_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3C4CC4 | D4611C19B461DB36_987DD285535672AA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(CC)CCOC3)=O | 93CE3E6FA07331A7_F388D87B33250419_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C3=C(C=CC=C3)F | B6A9AB5F5E468EED_32F1B81E10CC4A33_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)=O)CCNCC3)=O | 53544B8A402B2E40_65F7B5C6E10CC4C7_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)C4=CC=NC=C4 | 12F81535380468E0_330659F516D48839_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC(=C[NH]3)C)=O | 728792A2DEC11EC1_7CD5EECDC1E077D3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCNC3)COCC=C)=O | 7140CF6E3F83320E_A6C0ABA0381D0962_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(OC=C3C)C)=O | 2C95BE94CD41CB1B_34F6D2B208D64B28_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCC=C3)=O | 1462BFC9E11F029B_0AEC1C94AC0D9AE9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCC)C=CN=C3S4)=O | 8B219A92790C42EE_563673537B481DFE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C=N3)F)OC)=O | EC7BCD34AD92F61D_10A153C01EFAD351_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3ONCC3 | ED561B4C5A1FA5AC_61DBDB5A8E074059_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4(C3)N=N4 | 702065CA69E32DB8_B0153CCA73B93E0B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCN3)C4)=O | 3E82DCF4483C93AA_03EC9C69D4E6D0B7_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N[S](=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4 | 8E6926191E2366E5_EE9FA7E44F0F3926_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(C)N=C3)CC4)=O | 6A5953216D8E3FD4_FC1238BB5398C769_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC(N(C)C)C3)=O | 1C7478B237062944_B224C6448F33F34C_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4(C3)CCOC4 | F70AC6FB01761316_ED70FAE9FF13E9F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)OC(=N3)C)=O | 5D50D4E3457EB055_87F370818A3507EA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(C3C4CC3CN4)OC=N5)=O | 300373B60A60436E_D2FB9A4611D46F04_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)I)F | 7695345DC7F47B7F_4FE77D12F0769DC2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC4=C3C=CC=C4)=O | 544E35B071CEA7F0_4D25EA61FFF5AB91_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=C[NH]C=N3)F | E94ACBE6B6C810C7_C46122935449650C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCNCC3)CC=C)=O | 562EB5ECCE3C309E_482688615B4D9C2C_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C(N)=O)=O | 39B01FA01DAA3300_ADF01E93A27AF964_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7=CC3=C(CN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)S7 | ED64D33968F53755_90309D494AFA52E7_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7COC3(CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)C7 | E32CBACCDAA5BE9C_518889D8F557F0BF_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCSCN3)=O | F58EAD3D2D6743D0_B3F9E4095134AAEC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(C)C=N3)=O | FC1B3F5B8410136A_CF5E89EF0DD59CF5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNC3(C)C)=O | B40343569D0326FB_8689EA284622A603_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCO4 | A6AFB0316FDA7097_C87E613536D0D9F8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CN=CC(=C3)OCC)C=C4)=O | 1FCB22FB9EE96D64_775844A672594A39_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[NH]C(=N4)N(C)C)=O | 4B834EC650149C0C_CD40EE4762313839_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3(C)CCCO3)=O | 8475669A7E3CC1FF_8C1C4F65F3D7136B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(CC)N=C3)CC4)=O | 70282806C7BEF9B0_034CCA9569BA62B4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CC4)C5=CN=CS5 | FCCBD93DD25FD459_EED1681D4A8E8780_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3C4CCC4 | C5292D0F264F1A5E_199C0EB8ADD0D6A0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CCCC4 | 1EC85A54F9E316B5_E917351C41637FDF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(OC3=O)CC(C)(C)CC4=O)=O | FBA48DED2734A454_1C3196641F0F41D6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC(C)(C)O3)C=C4)=O | 93167268B5C6ABBE_C49766EFF80B3763_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCC)CC)=O | 410A72A34A50E12B_BDA2BF6931565AD4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=NC=C[N]4C5=CC=CC=C5 | A6C8CB3B95645778_AA9F83C09ED5471B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN3CCOCC3C4 | DADC8BC8A90C1167_3BB5357F09810D14_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCSCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 8186C6DB1FA0CF14_D9DA024FD3F1CE13_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CN(CC[N]3C=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 13852993F90351C9_3F4D0F00320A51BB_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3CCCCC3 | 75F465E1E0126502_BA23E62528B8FF64_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(C)=O)=O | A61EDABC27A58E9B_B0B6B56D00D529EE_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4CCCC[S]4(=O)=O | E87065CF24F91241_EF57F666DE52FB0F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCNC3)OC=N4)=O | 1686ECC342C348EA_28408FA3B831FBA0_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)=O)C=NC4=C3C=CC=C4)=O | E5D936DED1505E07_24FE28C6E1D9EFC1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SCCCC4 | E8E513AD591E2C4D_383B926845994216_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)[N]3N=CC=C3)=O | 7C9A6FCE6421D74F_AA1B3EA0E20E0B57_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OC4(C)C)=O | FE0730DD84517314_B3C70C1DC797C0D3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@H]3C(OC)=O)=O | CE6B7E8369D3521B_672A79E8202960E5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=NOC)C3=CSC(=N3)N)=O | 938D1768CC392A7A_582C78C0A696A9DB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC)N=C3C)C)=O | 157A29A5C25680BD_55B7137B334458FF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3OCCC[C@H]3C4=CC=CC=C4 | 348BB4058A5A4A13_21023244AAA9C15E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CC(=C3)C)C)[NH]4)=O | 1DEDE47CD3328B25_997B2B3786E7BE95_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]3(C[C@H]3C(OC)=O)C)=O | A00FED98774AA93F_058D5E2212847CEC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)CC3=CC=CC=C3)=O | 3CA10E6687FB14A9_26814959B1E57CFB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4(F)CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 2BC3EB916EB9CD17_8F485CFBC2A16DA7_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(O)C3(C)C)=O | 88B44DC90CA3B377_54DC6C695D39882A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CCNCC3)CCOCC4)=O | D8B7F8ECA62D1918_CC92E9C696884A8C_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=C3)C(OC)=O)=O | D7705816E97D1C5E_F5CD2B4AD2E6EBE9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C3=CC=CC4=NSN=C34 | 788C041BF8A4C19C_33D5ADC7A88169FB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=C(ON=C3C)C)(=O)=O)=O | A2963917FD1B6519_C7EED9E60C78241C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(=CC3=O)C)C4=C(C=CC=C4)F)=O | FD8029BD0C72A633_DE71780B3160DC81_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCN[S]3(=O)=O)=O | 6762505706525741_DFACA547238C6C8A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(C=N3)C4CCOC4 | 0447C2B0361E432C_633AFD99D968B723_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)=O)CCNC3)=O | DF7852DEB654A1DC_AD137CC119399E51_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OC45COC5)=O | 0D49B42D6192D89A_2919911801F62D15_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C35CC(OC34CNC4)(C)C5)=O | 37409BA70E1C4C88_6FFA0DCE15D82552_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)CC(=C)C)=O | A9CBD2BA64986EE3_8B170F51A562F81F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]4CC3(CC3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | A5791F6FAE6CB54D_7D149D06A6D66BE6_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CN3)CCC4)=O | E0048876A807353F_9AD46F84D71F7D86_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3CC#N | C32A0E7CC98254A0_26DC8A2F37312980_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)[S](=O)(=O)F | 29888A99990F0849_6C2A0E0CAF3C8838_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)C)C(CC3)=O)=O | F45A7430CBA7F36A_65CA51ACB137954F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=NC=C[N]4C)=O | DAE06C711FE6F1BB_CB909761592EE9AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=NC=C[N]4CC)=O | AE563D42E3CC35B6_7FCE58CC960FCC50_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(C#CCCCCC3)F | 0A6600AFE6682017_AAC4DD2F402EC446_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3C[C@@H](CN3)F)=O | A021713226AF556F_CB3CDBFF194DB813_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CCNCC3)CC4)=O | 59D1C8EA00FCC11F_8EE0DECBA9624FF5_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(O3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 94F3E505B960E180_33D329313268D941_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC4=C3C=N[N]4C)=O | 2C879CC6B41F8BED_780B033B3C8D5FA1_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CCCO4 | 7A2B9A572A26C6AE_4AF11B65B1D96057_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN([S](C3=CC=C(C)C=C3)(=O)=O)CC5=C(C4)C=CC=C5)=O | 9180E2EF22747A6D_552A7EC214886B74_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4C(=O)C3=C(CCCC3)C4=O | 4890088C667EAA9F_B9E0CBC771BA4E95_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CS3)Cl)Cl | E876882FA3F12D8C_9D5F57DB0507C8FF_6038_UN | 23 |
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