smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3N(C)CCC3)=O | 8A8F8F9A4F7CE42E_5E80A57E16ADF73E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=CC=N[N]4CC)=O | BBCB8A70C86FC68D_72AB39299495F993_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=CC=CC(=C3)OC)S4)=O | DFB6E4BD76F6B0E5_FD48D0C7BFDD32BC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=N3)F)=O | 0E4849F1DF21D6AA_B27E746E4B2D41E6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)OCC4=CC=CC=C4 | 2DFAC5E09D99A7E6_23602C5CCD6C3663_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=CC=CS5)=O | AD4C5A6A5A158114_CACF48F0DD82664C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([N](N=C3C)C)C)=O | 535EB0DFF8D822F1_CB1926A4E40292B8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC5=C([N]4N=C3C=CC=CC3=C4N=C5C)C)=O | 93CBF31749FBC76B_13E3396BD9D644D1_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=CC=N4 | 0EEB09B9A8383C06_D28D2292135BC0CC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(SCC3=CC=C(C(N)=O)C=C3)C=C4)=O | DD43D20AE9D9BC72_8822FBFB02D30B96_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)CC4=CC=CC=C4)=O | 82EB8FB15BED8D1F_9C02F0647F0D2838_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C4=C(C=CC=C4)F)C)=O | 1A308BE2DDAC22ED_33FC26C99D9A3D81_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=NOC=C4 | 4AAE39B8477537EE_939DFB5397B9EFC5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC(=C(C=C4)F)Cl)=O | 822A6331D89EFA3C_5D1957FAD085D06F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC5=C(C=C4)N=CC=C5)=O | B4A7CA04A498D6A9_4CF5549AF10F6280_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(CC)C)C=CC=C3)=O | 6153B3815988EA89_C95A25CA09832376_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](CCC)(=O)=O)C=C3)=O | 66849032030CCDAC_6D09E8B1EF68FD5A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(OC4=C3C=C([S](CC)(=O)=O)C=C4)=O)=O | 52E5FEA6B12DD89A_669A36ED2C004E18_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC=C[NH]3 | 5FFE188EACFB2724_A69E93811555D199_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC[S](=O)(=O)C3 | A0D1AC08027BDCED_EAC3D3E5E28AE690_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@H](C3=C[N](C)N=C3)CCO4)=O | E9CB3B438B228246_31105502A85B763E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=N[NH]3)C)=O | 585BF64731F84115_7FDE2BFDAF2FA1C8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NC3=C(C=CC(=C3)[N](=O)=O)[N]4C5=CC=CC=C5 | 085F74FD47816033_7B140A4C713D15AC_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CC(=C3)[S](=O)(=O)C)=O | 3655D44F7A0401F5_2C40C57802802EB4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC=C | 8E3F163D620C7729_1C1546FFA2E63C8D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=CC=C(C=C4)F | 259DEA61FBDD0A14_A1A1CEE9545C408B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)N5CCC4=C(C=CC=C4)C5 | 1310D05F537B7819_81FA6BE815D896C5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCCCC4)C5=CC=C(C=C5)F | 7710F24155D4254D_E8BEE1B365D08379_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NC=C(C(N)=O)C=C3)CC4)=O | 098077B2CE707FBE_650CF79F3D9D6423_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=C(O3)C4=CC=CC=C4 | A2D92B5051E0FBF2_C3F2B339B6493B69_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C4=CC(=C(OC)C=C4)OC)C5=CC=CC=C5)=O | A72C2F7A5DA7A187_7736518A22CD06FF_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4=CC=CS4)=O | E5A779C25E7F14BD_2392A5D3221CDA96_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3=C(C=CC(=C3)F)F | 04634685B52D0909_88B9B8B08B956060_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=CC=C([S](N)(=O)=O)C=C3)C=CC=C4)=O | 6E8E40CDE4CC3E9A_397DCCA1113D8788_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(C)C3)=O | 395B6E7FC623A676_FBB7328F2CBFD525_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC4=C(C=C3)OCO4)=O | 206DE4F9EB8E638A_5D7FD8CE4695E490_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C(=O)O)=O | B70640D6CE8BFC95_C0FAC1C1D8A16D23_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(NC)C3)=O | 9F4A8C41627C7740_D6F28F867B112E32_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=C(C=CC=C4)F | 481053B6BC25F8C1_4D1DD4A6250E33A8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C([N]3N=CN=C3N=C4C)C)=O | 799A64FBC1DE570E_E88432A6A8D0F958_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CSCC4 | AEB1BB7C7C40A2F9_D476EC26BEE8EF92_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=COC=C4 | 6691E396AA34DC31_4BBC5837710518EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C4=CC(=CC(=C4)C)C)=O | E440D6951FD1B398_C5E5577B12F79FE9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(C)=O)=O | A7158BBD7E1C558C_9C10F8A0CF368501_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)Cl | F2A2CA5F1A191C62_DBDA6D7AA95AA794_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OC(C)C)C=C3)=O | 81E8AB81087648F3_5BB2653AF6921951_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCC)C=C3)=O | 13619BA24F859441_32B859DA13196D00_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3F)C)=O | EB4CB9DE571DEB3E_939B92A01DA6E59A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NN=C(O4)C5=CC=CC=C5 | C169A34DA74142C0_6B7D5F1C51C0C42B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C[N]3C4=CC=CC=C4 | 33DDE2AD1D8E245C_3CA8D91F7254EBBF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C(C(N)=O)N=C[N]34)C5=CC=CC=C5)=O | 9B8B3CB62320C519_2DC5D22905E82A4A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3)=O | 2E3B4F4339B44BBE_396C221644EF65CF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC=C(OCC4=C[N]3C=CC=C(C)C3=N4)C=C5)=O | 5870C5DE83EB691E_495CCD9929053891_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C5=C(C4=O)C=CC=C5 | 78673916F241FBC2_E0EB2E75F2861465_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)[S](=O)(=O)C)C=CC=C3)=O | 77D9527C5CA5C418_95FCD4E462DBC9DC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=C(N=C3C)C)=O | 047599171C99552F_8027F0DFAD87A4CD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)C(=O)NC3=O)N=C4)=O | 7585FEAE1EC90D02_8AE9F3EA5733B1CA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(=C(C)SC3=O)C4=CC=C(C=C4)F)=O | DA13C3C434422F58_5CF15BA0EE91D1CE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C5=C(N=C3C4=CC=CC=C4)C=CC=C5)C6=CC=CC=C6 | 65D5A8594EE213D3_3405DEDF05701CAE_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C(C)(C)C)=O | 3FE7792FA9D9BCAB_161C069355730AA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=C(N=C3C)C4=CC=C(C=C4)F)=O | 0DD10655DB25369B_470F71A2527D51AC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCC4 | 261D61AC17E8147F_3F9AAC4AEEA6DF28_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)SC3=CC=CC=C3)=O | 922BE9D30235DEAC_F0476CA61B17AEF2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=NC=C(C=C4)C#N | 99F1D00349F0A8CD_7686C9E187AB545B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)N4CCOCC4 | 928B0304AC96F9AC_736D3D4871F6115B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)CN(C3)CC4=CC=CC=C4)=O | 31817FD9F8E813AE_6236DB39C3C3E7FA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CC(C(C)(C)C)CC3)S4)=O | 5E35F4267A6A1983_0A14F9B457689BED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3CC3 | 48D7358DD023F998_12DFDC501EFE5AD5_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N](=O)=O)[S](=O)(=O)Cl | 787E53DE93520C4A_0345F4C62DA19FE4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](C)=O)CCNCC3)=O | 5A0021376105154C_C8D43B1BB7437B1E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(N=C3)F)=O | 0CE98259904DCC99_3CDCD3FAC1D24CC9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=C3)C4=CC=CO4 | FD4BF24E8E3E3EFB_E1C0BDF7BE8E2709_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CC(CC3)F | 19E7623CA5F516BB_DFD4586A688EE84F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCOC3(CCCC3)C4 | 2B62724EA0986AE6_70EA365D45AE9DE8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC=C(C=C3)[N](=O)=O | 1DD793BD3C86834D_AEEC3E7260EBB10F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CCCC)C(C4=C3C=CC=C4)=O)=O | 042C0DCBFD3FD8AE_CB629A15727DF0ED_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=NC3=C(C=CC=C3)O4 | 6FF7983CC8603C9E_8B2DCB2AA51F5BCA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC(=C4)C5CC5 | 4E16CBDFE06DC9C5_E0268ED2341148F0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)OCC4=CC=CC=C4 | 18771AAC799AFB2B_1E9C9D9082CACE32_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CCCOC4 | B9ADE385C7A7889F_B119516809314BAB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC3=C(ON=C3C)C)N=CC=C4)=O | 1A34B3CE26344123_195728E2D0CC4970_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=CC=CC=C4)=O | 099E13287E4F2F83_442115F1F8EC8E6E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4C(=O)CCC4=O | C513E64C49DDBAB3_E65511F2C87B46DE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=CC=C3)[N](=O)=O | FC41CC2D89D1EC03_BEDD7203150FDE89_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([S](C)=O)C=CC=C3)=O | A3B799AF358A8E36_8C2DB6BF2C7AEA27_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3CCCCC3 | 1FB6630891452CFA_94B39A8BF37FC77D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)COC4=CC=C(C=C4)F)=O | C90CF3F9C36D357B_6430FA3DDDB636A0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C)=O | AF963447A07AA5C2_340E942071D4D08D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]4C3=C(C=CC=C3)C5=C4C=CC=C5 | 38D7AC4EB80D5EF5_A1BDF35B25F6289A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCCCC3 | EB915355664C164C_32D632A6084A3991_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCOCC3)=O | 787F9743355874C7_0488120BBDCE65AF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)CC4=CC=C(C=C4)F | 090862676029C6FD_EEE0F8C7BDB41531_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4N=C[N]3N=CC=C3C4=O | FC6F3CF4FCA923DB_E135513FC3E83CD8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CCN4CCCCC4 | C0BFF7DD45B717E9_3C11691A9C83B296_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](C(C)C)(=O)=O)C=C3)=O | 0B60233DB8E25B98_C5FD538A67B7B3C2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3CCOCC3 | 2B3DC62AA9427E18_9618BCC641797F52_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)NC3CC3)=O | 6B107B7057821911_94AE88922811693A_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)CCO3)=O)=O | 01D0F493DD41AC98_DDA8FCA1878CC130_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)(C)C)O3)=O | 7B35B6704CEF0DE6_64377CB3D9D2753A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CSCCSC3 | F76B3C9AD255BEE6_BB2180ACFB3BD5C4_6038_UN | 25 |
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