smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)CCOC3)=O | 80C802EFCD03D648_5DBA4E425B6600E3_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[N](=O)=O)=O | 377E5AD2ABD56B1E_CF2878C26B4DF2F0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)OC4=O | 4DB2134FDA4DE841_7E92A5B421FDDE12_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OCCC)C=C3)OCCC)=O | 4404E497A9EBAF1F_87D5CB317A8EA1DC_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(N=C3)OCC4=CC=CC=C4 | 22EFEA260C1F8678_63C79567E4552081_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=CC(=CC=C4)C)=O | 001EBAAD51470E22_9591346A96DA911A_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC(=C(C=C3)Cl)Cl | 593B798DD2E1E1A7_4D88771EBD3C9253_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CNC3=CC=CC=C3)=O | E212684C9392D9F5_0A86C2C60D7C4E59_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)[N]4C=CC=N4)=O | 358C698A03B53116_90482811A17E2644_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@H]3C[S](=O)(=O)C[C@H]3C4 | 6B0697EB15326FFC_6EC3BB55AEC0D9E6_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=CC(=C(OC)C=C3C=C4)OC)=O | 85C5F42A80E57C72_9E63B58A146AB7CF_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(CC(C)C)C=C3)[NH]4)=O | 431CD430A5291B2A_4CD8D47F33A602CA_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)SC4 | A39FAB45E8E7B8D3_B67B0E5F2AC76AE5_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C(C)(C)C)=O | F5DE05B24CFD0B38_C678A76CC15AB5C2_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=N[NH]3)C)C=N4)=O | 6A83354A2BDF57C5_80644708166DDF88_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C)=O | 75D74E8D2DA9034B_319D10C4357ACF66_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCOC3)=O | 382C941E962E2FB7_A7E2C8C11887BA57_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC(=O)O3 | 021C21308604592C_B3D96A39C532393F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=NC=C(C)C=C3)C=C4)=O | B32B96824AD8FB78_0E6625042446F440_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC=CC3=CC=C(C=C3)F | E5793AF986ED032E_FEC1D1173184A13F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)N(C4CC[S](=O)(=O)C4)C5=O | B69FB7C1ADBE4B97_6E6C01E884C58644_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC(=C(C)C=C3)C)(=O)=O)CCC(=O)N)=O | 7C7396F53303AF91_82A723AFDBC15D8D_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOCC3CC3 | 520B3401E06CF5E8_C65DFDBFB94C86BC_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4=C[N](N=C4)C)=O | 03B8EDE88826CE9B_19959C758BDB7FBB_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)C#N | 25B728508E1817F3_6C41BC6B6D3D8DA9_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CSC)O3)=O | FE1A54543396B596_4DDD75958DE6A9D8_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)[NH]N=N4 | CF3F73C4B15C0DAF_111E64A3C8E0A931_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C(C)(C)C4=CC=CC=C4)=O | 7228575211160245_B930F0BB92A89B1B_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3C4CC4 | 0F840AE0BCCBCE94_414A79F3E119CB6B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCOC3=C4 | 8047FBAD3C69FAAB_E84604E2768C119A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C3=C(CN(C(C)C)CC3)C5=C4C=CC=C5)=O | EB396EF032576AA3_6D8B302B88E12399_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(C(OC)=O)C)C=CC=C3)=O | 2275616E44D7A412_2E6E020DA3FDC2AB_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)C(=C([NH]3)C)C(=O)OC)=O | BFD0377C0F6B59C3_9D7A44D0FC80E838_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)C=C | B4978B6BAAAC4E11_4ADBF371B9145832_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=CN=NC(=N4)N)=O | 2604D55000B8E1EE_24A864F4F6ECA424_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3F)CC)F)=O | 46CE2D8BEB97EC24_296E2FF5AA83C6D6_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3CCCCC3=C4C)=O | A90BE488C979D8A2_8B197C9FC69E439D_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CNC[C@H]3C)=O | 42D4A847A78235AC_EB7FAD6D963998EB_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)OC4CCOC4 | 283E5DCF037B09B7_B8B4E27FC8E76C20_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)=O)S3)=O | 07A949CEE984706E_D629E477A0C5F311_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC(CC)(C)C)=O | 682B6B1C8503FE6C_6D0B56AC561F7193_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(OCC)CC3)=O | DBB5DD0EBA3B1BEE_F21E1419CFF6E061_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)CC4CC4 | CE561929701E6D76_4A2EB39A0D4BCF0A_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(=O)O)C)=O | 31714643DB3E5D83_9FA66CB5CED64788_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3Br)I | B271603E7E5F381A_E14394966A52D843_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[NH]N=C3)=O | B79B7638B4F5DF62_248C2A9AC41D8DC3_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=NC(=O)NC(=O)N3 | 801E456258A7F93D_5196FBE897F27C09_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N(CC)CC)(=O)=O)C)=O | 29ACAEE40BFF6865_8AFC9A39BD0C5D22_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=C(C=CC=C4F)F | 8BF2BBC835B146F4_528BD260D8D05BAB_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=CC3=C(C=C4)F | D24ABBB0B270B710_8CCEC605B1975869_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CSC=C4)=O | BF2E330C437BD1B2_145018E117E1F7BE_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)F | 4C1682217CCF2F59_7334D05AFAB86D85_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4=C(CCC3)C=CC=N4 | B5D3F6203AA8AC31_80A259CA35D52C47_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)[N](=O)=O)F | E505C46D9CECE21A_7B708E627C379B25_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=N[N](C)C=C34)=O | 2820CC67450CECA1_CFE7838923F2FDB0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=C(S3)Br)Br)=O | 4DDA503669FA16AC_EAB1E773B87642EE_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=N[N]3C4CCCNC4)=O | 9C088892198AFF79_B7E7F0469C31F67E_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNCC3(C)C)=O | 385C618A6882CCDD_FA04C186BE848133_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=C(CCC(C)=O)C=C3)=O | 5C28B17656424671_2EBA2729FC925F1C_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[N]3N=C(C)C=C3C)C=C4)=O | D3FD2302F634E611_DD81965BEF8ADCD2_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CC4=CC=CC=C4 | 65D0C1683C39BD1B_064BD326513AF7F3_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](C)(=O)=O)C=CC=N3)=O | 58E3BF5AFC69BAE2_61D9EE9EF25EB1AF_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=N3)N)N)=O | 04058C0EE8BFC9F3_064C42D1EF2F4BCD_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4=C(C=CC=C4F)F | C8452E7DA0A95D46_5309EE47011509F4_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=N[N]3C4CCNCC4)=O | D901A355E24BBF97_7FBD73788B501259_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=N3)C#N)F | C919B5BC3936F3F7_559BDD1427A55236_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OC(=O)C4=C3C=CC=C4 | EA0C78F70BAE273E_FBB4051C454CA464_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)C)=O | BA7B0B996CF173BF_9768609AE74CE947_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C(N(C3=CC=C(OC)C=C3)C(CC4)=O)C5=C(C=CC=C5)OC)=O | 79E20D7854006689_AD0FD042B0F4BF11_6038_UN | 41 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)F)F)F | 9297AA1E68172DD8_26FA1467F6EBECB5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=NNC(=O)N3C4 | 1513AA6FA532B319_5E3FACE90F91E767_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCCC4 | 16CA037367046242_C4F8DAEF44DBD166_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=CC(=CC=C4)C#N)=O | B6F5C02034E95E80_C98B6FAA51EECC5C_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCCC)=O)=O | F50052AF2A2EC22C_92584F28E82EB36E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=CC(=C3[NH]4)C)=O | 24DBC0710C9062C8_8F7DF12F901803F3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3CC)C4=CC(=CC=C4)C)=O | 1067B0DA38BC1F64_A238ED5F8488D98F_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=C(C(OC)=O)C=C3)C=C4)=O | 46BAA796E40CADA9_50CC689E2E5E87F7_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC=CC=C4)=O | 86C8CC740EEB6DBB_FD64BC90CCAC4675_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(CCC)=O)=O | 205DDEFB176A300B_7526EFDB5EF4C3E4_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C4=CC(=C(C)C=C4)F)=O | A2CEEC0818BC6EDE_55CF7B60DDD5117F_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3C=NC=C4)OC)=O | 5B804578D11CB529_F132EC5FA80B1B5A_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC(=C3)[N](=O)=O)F | 90AE2CC6ACB28575_B406A576661DBF3A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C=CC3=O)C4=C(C=CC=C4)F | 2344D545362D6705_4DDF08DC309834EC_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C#C | 0CE41A409B1907D5_90FA452C4C2EA608_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C)=O | 955DBAE35755D094_07C6E7FED6C98171_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=C(C=C(OC)C=C4)F)=O | 4996E0CA9C617676_7721126D312B59A3_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[S](N)(=O)=O)=O | 7F9709BB353794D7_D2E8A69EB84AA029_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=C(S3)Cl)Cl)=O | 08177840A0630932_1F373B9216DBFD5D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCN(C)C)N=C3)=O | A465C109CDE0C069_1AA7367AB6A4CBA2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3C=CC=N4 | 9A8326EBEC051CB0_746B0022B406F7C8_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=NOC4=C3C=C(OC)C=C4)=O | 83E48FF2C9BBF4D1_64D08E8021EE2760_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C)[S]3(=O)=O)=O | 01B0A7683F6588DE_E501C5568DE6CCE4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC(=O)N3C[C@@H]5C[C@@H](C3)C4=CC=CC(=O)N4C5 | E91546640B5E15CC_499DA3599754F485_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3C4=C(CN3)C=CC=C4)=O | 097435E5F41BF5C3_E6C93C0D61493209_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(C)S3)C4=CC=CS4)=O | 6B381244051A6494_1C38B7321379622C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 92484C4E809D751C_6E9B5F7EA47A6BA6_6038_UN | 41 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)C=NC4=C3C=CC=C4 | 5C59B2CB15DD5957_617C0E7B19F58EE6_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=C(C=C(C)C=C3C)C)(=O)=O)=O | CD62F0D812D6EF96_4324188D766F44E2_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=CC=C(N(C)C)C=C4)=O | ADBEDA51BF213A9B_506F93B063E5C7C1_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC)CC3)=O | B9065EFBE1EB7F60_EAD9FBEE90BA0305_6038_UN | 24 |
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