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@@H]3[C@H](N(C)C(C3)=O)C4=CC(=CC=C4)F)=O | C8C99131A0100D0A_E0BC2C05335557D2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@H]3CC[C@@H](C(N)=O)O3)=O | F910A46804EF2F82_3D2AEC08E62030E5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3OCC[C@@H](C)C3)=O | 49A8F3627DC75201_A68E5E4065B04D5F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=C(OC)C=CC=C3)S4)=O | F8A1F34FB0C3FF08_5AEF29A945109FA8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C([NH]3)C=CC=C4)C#N | 2F3B5EEA5560A071_9EA8BF9045BE0C25_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C5=C4C=CC=CC4=NC=C5 | 2AF915E391786C44_301F814FB329DEF7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=CC(=C3)OC)(C)C)=O | 07EBDBF5D06D4315_9FF52286A528DEF5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C3[NH]N=CC3=C4C)=O | BB21BA88CDD1E566_D41B29B9F7188C67_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(C)C(C)(C)C)=O | E02BC319EECAA037_786D7C30F13CCBBC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC4=C3C=CC(=C4Cl)Cl | 8CB2D1621BA2D915_3E1F9AC961BA92D0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C4CC4C)=O | 8F76F951A4784DC8_B0739B3541BC7AB0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(C(OC)=O)C=C3)=O | 00724D5DA44FDD18_0D8A546F2FC88C38_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N]4C(=N3)C=CC(=C4)F | CFD37A8F90ADB0CD_91A5EF4CC9FCFDC8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCCCC(OC)C3=O)=O | 4B16E8AE6E6A62F2_13BEC33D30FE8DB1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CCCCC(OCC3=CC=CC=C3)C4=O | D31F08E1DAC6A3F3_7D73FF429422EEF4_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3(C)N=N3)=O | 3FFD6D8040133C1F_B064B10200BA0C3A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(COC)C=C3)F)=O | 98DB73EC736DE2AC_B687C6F1BEC05C94_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CN=CC=C3)C4CCCC4 | B8F61FEE6B1AA866_CB21979593480417_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)I)Cl | F6B5D83B0F734713_228AF9938513D7AC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CSC3)C4 | CEB550A8AD077D4C_2C4DA5391955ED8A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)C4=NC=CC=C4 | B3C1F472A3A99D4F_F32A6FC9608F0E67_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3CCOCC3 | FD6FB0FA614D8E38_71A7974B74FFF109_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCC4=CC=NC=C4 | 2665DEB78DB5521E_372BE1B17854C3F1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4 | 36BCB6779B7F3931_928DD9262C59BA2F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=C3)C4CCCO4 | 23AA1BE865BC62C1_38B710DFAFFE09F6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NC=N[N]3CC)C=C4)=O | 24DEB30197250215_BED240B719DE712E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)S3 | 1900FD780EA4CA7D_25BA710D3F515761_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)C(OC)=O)=O | D790C65310DAA986_7A60B5E114B66100_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCOCC3OCC)=O | 00363E26E0E297CC_ADD4249CBF2F480A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3C)C4=NC=CC=C4)=O | DFBE6FB9977BAA01_4333F466A42794F4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C3CCOCC3)=O | DFE7E5CE572220D8_1C5E6D01252A0C5B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=N3)C)C#N)=O | B5751BEBCB358798_B7BD15DD88B5DDEF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC3=CC=CC(=C3)OC)(C)C)=O | 40980D4E3D8D9A60_A96F7B751B286E36_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C4=C3C=CC=C4)=O | 59271D13EEE66C5A_DD23A3C39FD70AEB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3C=CC(=N3)C)=O | BA9D8A8B65B91A60_75E51ED443FB48B4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C=NC=C4 | F7B6D4CD4AB6ED9C_7C8D816F3282DEEE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3CCCCC3=C(C=C4)F | 024C161034F0FB52_8DEE13EB3DF20E32_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(C)C)N=C3)C)=O | D15EDF682877BB87_83E415036D0DEF95_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC=CC[C@H]3C)=O | 31AF0F55F29C5EC9_D615226422E6D3E9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C=C)C3=CC=CC=C3 | 78562EC1C493C72D_AAD9B3A06F920063_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3C)[N](=O)=O)=O | 3BB81D02D93B49BE_4FA04F1D2283D64A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C[N]3C(=CSC3=N4)C)=O | DBE4F1AC6D8E6033_6A6A97FD24812B15_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CCOC3CCOCC3 | 5808FAF0ECAE5438_7D20A1FC9DC2C446_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CCN3)C=C(C=C4)C#N)=O | C6512F06080D5E17_4220252519587AB3_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C[N]4N=CC=C34 | 38B21C99702EA40F_FBA6FC3CBA80DC49_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCC[C@H]3C)=O | 4A5F907AF0B36B1B_17FCC2819DEE04C5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H]3C(OC)=O)=O | B5E181F8DCA77F69_4DE675356A4FAD37_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)N4CCC[S]4(=O)=O | 3A27F3DA60216B8C_00351C355B4DDA5C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)CC#N)F | E017CB23D952C223_614ADA4A6587CADF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C[NH]C4=C3C=CC(=C4)F | 01017192BF34FE98_77CF46618A6BD5A9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C)NCCC3)=O | 1A395593B1F49B1C_242C480E563EDE61_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4CCNCC4)=O | 89597A791767337A_02FFBE2D1232C6DC_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)CC#N | E1D15032002DF2C7_39A2BA050D2D8CA7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(NC3=O)C4CCC4 | E22C0F4688E4449C_A0D161BD2970E4E0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H](C)C=C)=O | 14BB6FD3E90221C4_0EAA390EE7197327_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](COCC)N=N3)N)=O | 6EE72C18E633AEBE_2ACA68D0C6AFDA71_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CSC=C3 | F8CBA74E9A78152E_14EE73FE3C7CFF94_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC4=C3C=C(C)S4)=O | 288EC40B163018DC_37D8C63DAFEC68C7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNCC3CC3)=O | E4BD8E3045017299_13E9741A14BA7877_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=C(OC)N=CC=C34)=O | F4EC2EF2D1B064C0_26F9ADCF4D134A44_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC34CC(CN3)C4)=O | 9F475DC54654010E_5F2C5A4DBA6396B2_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=CN(C3CC3)C4=O | B6CD90535298ECFC_6A7639025E033E3F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)N[S](C)(=O)=O)=O | 798C4B6A6284D96B_A8B1964087665A81_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NC4=C(C3)C=CC(=C4)F)=O | 7A4E1B43DDB6CCF3_AA2A26A7252E523B_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3N(CCC3)C(=O)C4=NC=CC=C4 | E9CFA208A55F85F1_C2818BBDC7502FB6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[S](=O)(=O)Cl)=O | D9CEB3C043A3283F_D5A4253A505409EC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=C(Br)S3)Br | D9BBA2D0D785CD02_A8E6304071FCADD8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](N(CC)C(C3)=O)C4=CC=C(C=C4)OC)=O | B873B9F290783EE1_4418AEEC1FE4F4A8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](N(CC)C(C3)=O)C4=C(C=CC=C4)C)=O | 7C9BB7376E526F41_E3A56D9C47C6D030_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](N(CC)C(C3)=O)C4=CC=C(C=C4)C)=O | 46CA46BAE7B8E193_8FCB809F77AA4C95_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34CC[C@@H](C3(C)C)CC4=O)=O | 2BFA7121A83CD01E_5D0BAF957DE7129D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=C3)C#N | 8DE2964BC57C5F11_CAC03079601E1873_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@@H](C3=NC=C[N]3C)N(C(CC4)=O)C5CC5)=O | 0D2FCD86A3D719E1_71104DF2281C0B29_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)OCCC4=C3C=CC=C4)=O | 003730085C70E51B_64DEE95E864BE0C1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CC)=O | 413DBC6B41A89488_F353530EE3552782_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(CCCC)S3)C)=O | 4798F881D5DEA5B1_FCE2574E864B60F8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4CC4 | D224DCCBDEC80739_A997DFA935AD6DFC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=C[NH]4 | F10E4075588BFA6E_885283C41FFA5FDE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H](F)CN3C(=O)OCC4=CC=CC=C4 | 91C31EACD1AAC0C1_7E4A30E4FFE46189_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)C#N)=O | F9D41C113BD39774_9BE0C3B0F1753906_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)O)=O | 020C7C2A92E6ECB2_5B0C8D2F0932258B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3OCC(C)(C)C3)=O | FCD1037A1AA47A18_797012DAE9CF8144_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCCN3)[NH]N=N4)=O | EFE8ECE49F478A32_0FF144E9E045709D_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC5=CC=C(OCC3=C(C)OC(=N3)C4=CC=CC=C4)C=C5)=O | 05AE23375D5C03EC_F89CB4B73F1F1E45_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(C)(C)C)(C3)C4)=O | 3AB4C609E4D558ED_FE41B32090644C86_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)N4CCCC4=O | FC10268AC19C39A0_802817E6DBC93293_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=C(C=C3)Cl)Cl | CCA4B0F907085116_DEF93AAA0571CA2E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)C4CCC4)=O | 622D215AED939B7C_F6D502D5C0A1C20C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4CC[S](=O)(=O)C4 | CE5F7E3DFCD133FB_2F6E5B63A44B116A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)C(C)C)=O | 1D178F556F414D79_F3754C9042B6C323_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C(=C3)C4=C[NH]C5=C4C=CC=C5 | 529C8643DBE684B6_64914A46D1B9FAE1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=N3)C)=O | DA83262DFF38AC15_137AE671F9FF870B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3CC3CC4 | 27F379384210E914_2C740B213A24EEB1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3F)Br)=O | 9B803FBAB601B68C_1B289B5040E0C2DF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC3=CC(=CC=C3)C)=O | 8B24089CE7BE1624_C211EE82337E0D41_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C[NH]C3=CN=C4 | B958971DB57892A4_332A5E13EF22DB7F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC(=O)C3=CC=CC=C3 | 6D24D321929EC1F6_2CC3D3B7C6626C64_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC=CCC3 | 7FB737FB8BEA4E26_5634CBAC7D943E05_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3=CC=CC=C3 | 3D0D17ACC54ECC56_8F0BBD38D4492753_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(S3)[S](=O)(=O)NCC=C | D047390BCCA0905A_C65549F0B44B717A_6038_UN | 29 |
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