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)C3=C[N](N=C3)CC4CCOCC4 | 37A5185D6D7F6F45_F748B1BBC35E576D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC(OC)=O)C=CC=C3)=O | C7A577727DC27A75_E0ED1FA3DFB8722E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC3(C)C)C4=CC=C(C=C4)F)=O | 93A1C41E4EB3F024_3D32D4EE86486F54_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3C=CC(=C4)C#N | 9A52B7B9D239F054_22FEC868FCCE6FCD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=CC=C(C=C3)C#N | 203AB3B8625035EE_DDAEEC4AC03EE755_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]C(=C3)C4CC4)C5CC5 | 90DD057523688C74_FBCE71A17BB4474C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)COCC4=CC=CC=C4 | 443FFE9FDC02D022_6FD7BA0386BEBC19_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C(C)C)CN(C3)CC4=CC=CC=C4)=O | 77AD97CA7AB9A846_F475960BD79B977F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)N4CCCC4=O | 8CED5AC3E0F30CDA_186302D5E92F502E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(OCC3=NC(=NO3)C)C=C4)=O | DCB99A69C560A8C6_F73FF39AAFD6BF23_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CNCCO3)=O | BC87F992B091F762_EAE0E30C9FDEE656_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)C=CC(O)=O)=O | 9A6F8AC533080E58_D299D657BD4384B8_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=CC=CC=C4 | 13804AEAF79E380D_C54316527DF6EE24_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=C(C)C=CC=N3)C=C4)=O | 494D98265790FB8D_20B7E2A2EDE71010_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)[N](=O)=O | 633271B4D548C401_018291C1AC6E2739_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CCC)=O | 318F491B844DBDFD_140C46D1A243B963_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)C(=O)NC(=N4)C)=O | 4E18022CB794E79F_F11FDF8543E70E38_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCCCCCC3)=O | C0CF4D5B265342DD_AB85F61C80BC8539_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=C(N)S3)=O | 9095A20E48F05B63_1C9A1F2178E1AB74_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)CN(C)C)=O | 25C92427BF64CE37_8E41CE26586D5444_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)CCC3)=O)=O | 0786DFD516F176B3_850A2966D35BD5B6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C=CC=N4 | AFB6C93B762A5CBD_6658DD42095ED59A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=N3)OC)OC)=O | 1E2058288B23E4FF_ADDE2BE822C20D64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N=[S](C)(=O)C)(=O)=O)=O | 342E9264D7E63BB0_40110611828C295C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CC4=C(OC3)C=CC=C4)=O | A04B6065E5231F65_FAA5D0AE20ECF6BC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(C3)=O)C4=CC=C(C=C4)F)=O | F25DB3DC1F5A231D_C33142C07373F529_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3(CCC3)O4 | A1558E1A43A29F9A_635EDF1D3A052C22_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)F)Cl | 3A909FF4136D1F90_EAB16FE05EFF2DF8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=N[N]3C)C(C)C)=O | 0444603C0E50B2DE_E9D9870C38D27E36_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(C)C3=O)=O | E50A36D610C258C4_995D4B40FFBD5727_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCC[S]3(=O)=O | BE7A61ACC358639C_DF39CD2767B17A84_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C([NH]C4=C3C=CC=C4)C5=CC=CC=C5 | 4F7E36296D3B0CC2_D52AE9CB57199881_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COCC)N=[N]#N)=O | 9030E281DA6DAEA9_5B2D8651407E1564_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCCC[C@H]3CNC4)=O | 88CEAAADE2B914B9_1659CA665BB2134D_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NO3)CC)=O | 55535E4B2BC56137_7E77CBC5B60D8F07_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3(CCC3)CO4 | DE7BD77AD89DD9D0_6C231F4F08F057CA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC(C3)S4 | D3D893DE629F3A93_E93414D4722C75DD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC3=C(C=C(OC)C=C3)C=C4)=O | CFE0559833A203B6_A01C926708346EAD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CC[S](=O)(=O)N3)=O | 33BE03F686D36B6A_2BB6C4231FD29560_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3=CC=C(C)C=C3)C4)=O | FF5EC9873CCC24F4_A618FDDC05EA4863_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOC4=C3C=CC=C4F | 5E11F982ED2CF2A8_78348C3E158A376F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=NC=C[NH]4 | 83C5C9EE630CFB16_3F748F2F6EF79DE1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]3(C[C@H](F)C3)C4=CC=CC=C4 | 311139193923500F_998329909D55C7B1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC(=C(OCC)C=C3)OCC)=O | E3463721D1E57401_4A2A62EBCF773A38_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)C)=O | 0BDA0C23F2DD5F55_3A19435F6E3002D5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3(CCOCC3)CO4 | 25E1B0DA749A1A2B_9110F9D153237BA3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3CC(=O)C3)N=N4 | C8534650A99C8F78_86F84960D5FB60C8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC=C(C=C3)C4CC4 | 8E706ABFB0890103_C2AB5F375691CC8A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(OC)=O)O3)C)=O | B1624E2EF33F457F_9585297CC9888717_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(=NO3)C4=C(C(=CC=C4)Cl)F)=O | CA742D2007E8EA1D_567C57DB0A07DE01_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC4CCC3C4)C#N | 432B520703CDF56D_BD9BAAD7C01C7DB3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C([NH]C4=C3C=CC=C4F)C5=CC=CC=C5 | 88C964ED7D75F61A_FA757AF68DF677BE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CN(C[C@H]3C(OC)=O)CC4=CC=CC=C4)=O | EB82F31EB426B851_E0A697901A9F83A6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CN=C3)C#N | 48B1D0EC00F29D29_7B06F3B325A0F3DD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(CN3CCCC3)O4 | 2E4899B3D8CB3E90_091E79E3472B1C8D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4OCC35CC(CN3C4)C5 | C7AD59C2DAE21871_D3B76B2FB63F7DA8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C(OC)=O)=O | A8287C63873AB116_C8B11F315E58F2AE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(C)S3)C)=O | 9B394D873964EDB4_24EE8B0D08BC07D9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC(=CC=C3)F)F | 2A4CDE5A00606CF9_853038C1699DD9C2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3=C(C=CC(=C3)C)C)C4)=O | 228C0C97960C0F2B_75B680EB701B8353_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)[C@H]4CC[C@H](C)CC4)=O | 01F5424FD713206C_D4A6473BE81E3CF6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(CN3CCOCC3)O4 | E52C898176C35CA0_38B9585C754B1D37_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=CC=CC(=C3)[S](C)(=O)=O)(=O)=O)=O | 17C40BF705F2D374_3C6B02635F005F4A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=CC(=C4)F)F | F392A4E964E49F90_4727015F52A51A42_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=NC=CC=C3 | DD877BA6A407B19F_B352E0736108042D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCSC3)=O | D2ADD3A06A485B86_6F077BD0A81590DE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C([NH]C4=C3C=CC=C4F)C5=CC=C(C=C5)F | 9EC3AE3B0ABACAEF_AA23855522E38D58_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([NH]C4=C3C=C(OC)C=C4)C5=CC=C(C=C5)F)=O | 648186791CA31534_369B3245F708AF80_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC34CNC4)=O | 6A34107919912EAF_C76C4C5CA1133795_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(C=C3)OCCCO4)[N](=O)=O | B669D6E69FBF1D86_D78681B750E1F88F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(CC3=CC=CC=C3)[NH]4 | 76505E52814145AF_33842A8A7DE04C2A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=CC=C(OCCOC3=CC(=CC(=C3)C)C)C=C4)=O | A239B67CE444D7E2_3EB5DFF96D0FD198_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(C=N3)=O)=O | 1FD77A003491FD90_04F4A810C7586907_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4CC4 | AE3C7339A390D8C8_2A35427A601E6628_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=NC(=N3)C(C)C)OCC4=CC=CC=C4)=O | 761A670F40B4C1E2_9879F06249E8F1D3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4CCOCC4 | 0F330F2E86C05E5E_4C30837B96C83D55_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3 | F1076D3D5D170AE9_C756C60AF85403D6_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCC)=O | 3F800F79EEA8B6A0_D1AFE6E92732AD92_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C)=O | 852D7973FB17C66B_455C47CB6623FF40_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCCC4)=O | FD10238F2F5EF2EF_20E343775B502160_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3 | A5842264C51CF15C_B16935BDC1722854_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC)=O | DD4D86CE3CA035DF_52EA47C4D1FA1930_6038_UN | 18 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCC(=O)C34 | 51DC2F32ABCCFE32_8D4B65205C2660A0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CON)=O | C0D5B7488F88AA4A_7A1760C78F0C58FE_6038_DP | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C)=O | CA800F83F3781107_A61023DA2FC29E7E_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(OC)=O)C=C3)C)=O | 53588AFA2357B213_E08D6A03278045B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)SC4CC4 | 69B9FECCFC8AEBEB_E82ACDC1356EA0E0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)C)=O | D4627A8C5845F4A3_A6701B8F61C94B54_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCOC)=O | ABB84809422DBC38_C40DD8A2D0B26BB4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCCC3 | 7906CB69AE8254A9_B9274006C0B9181A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3(CC3)C45CC5 | E5C35C8883B66F4B_B7079FC1FA0824D6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN3CC)=O | F8CEAF0E189BD8A8_ED861DAAE0B001D5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)C=C3C)C)=O | D86A9DF7246F0733_775D1A2480A6E2C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]C(=C3)C4=CC=CC=C4)=O | 0A7F63CA53D1222F_542ED6E526980D7E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]C(=C3)CC4=CC=CC=C4)=O | 35EB7075BFB33024_8373E5ECDE8E7693_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([NH]C(=C3)C(C)C)C(C)C)=O | 006EE15E02B08E7D_24F860AF251D82A4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C)=O | A05CD61CA1649DFE_B64BDD712C195F74_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC=CC=C4)=O | 5D93DFFE8B2C7C41_9AF4DBB629F0923F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3CCCCC3 | E682149C9E7CAD44_9B677B474E95DC82_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)C(CCC3)=O)=O | 5E001ADE81B1276F_03B4C250A378A3D2_6038_UN | 24 |
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