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(=N[N]3C)CCC)=O | E38E38554797B84D_797F4E95CFDEE9AE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C([NH]3)C)C)=O | D2DAA4D5F49011EC_3AB183B7197DAB17_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CC(C)(C)C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | F8D06FFC3EF4F8FD_96224263CD089DCE_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=NC(=N3)C(C)C)[N]4N=C(C)C=C4C)=O | 88C90BC948DA5003_2FACFF9BC89A4EA2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)N=C(S3)C5=CC4=C(C=CC=C4)O5)=O | 9AF9D2947BF9CDD5_D7905A2FBC3583E4_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C(C)C)=O | FB4BB3CA1CDCD47F_452B3D3CE426EB89_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=NN=N[N]3C4 | 65A2131CC2682A2D_27395DE8D73662B7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C(C)C=CC=C34)=O | 62178B3B8FCDD16B_C3638F503585122D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)(C)C)C=C3)=O | 91838DBBB98889D3_6F7BCBFE3A2CF400_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(N(C)C4=C(C3=O)N=C[NH]4)=O)=O | 2F865920AC9C00ED_972562FA558EA2CF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CCNC3)(C)C)=O | DA406B6F4E682A47_F85CD3BC7659BC50_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=NC=N[N]3CC4 | B99608CCE0E510AA_39A57C72D28FC61F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C35CC(C3)(C4=CC=CC=C4)CC5 | FCE6EE0A23C29161_BF547DE3732368C5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3C(=O)CSC3=S)=O | BF62A85E43142D13_C3F34FACBCFF2FC9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)I | 95128BDEDDB6DD7A_82F3DFFB3B9FC635_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C(=C3)[S](=O)(=O)Cl)N=CC=C4 | B46FD6D5728F46C4_761579D2EB4D54AA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC5=NC3=C(CC(CC3)C4=CC=CC=C4)S5 | FE1542EF21476DE6_E1C0B0FFD04302BB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=C(C)C=C(C=C3)C#N)C=C4)=O | 1494EA34E0768901_AFB3AACF44440284_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=NC(=NO3)C)=O | E6BF3E0694FDE110_BE5F217EC588D976_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C(=O)N4CC[S](=O)(=O)CC4 | 66D61123A85EC67A_D79765C5E2072F42_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3CCSC3)=O | C0FF7C63BC0A22A7_F2C32D974C56A387_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(C3)C4CCC4 | BDF937F1CF0D2020_0DEA70A014A645A6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C)N=C3N(NC(C3=C4C)=O)C)=O | 6D81FD81D068EA90_C18E1CEDCE21DEB8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=O)C(=CO3)OCC4=CC=CC=C4 | 027461216D180EEB_692EB62CB55324B6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C([N](N=C3C)C)C)=O | 1994F82F7C7173EF_4B275346B3C83717_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=C(C=CC(=C3)F)F | 1B7724FFD471A1B0_43EBA4DC43A36F3F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(CC)S3)=O | EEE6B3149B7B6631_0E0D78B778278C8B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NC=C(O4)C5=CC=CC=C5 | C2A7FAE187ACA5D5_9D93E7D7A303B940_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C4=C(C)C=CC=C4)=O | D22B68E11C5BF49F_16D9C1734ED36FE7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC=C(C=C4)F | FBDE9847ADD09B85_06B4C4FA8D8D78B8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N(OC)C)(=O)=O)=O | 6AD682E041329149_20A90FEB9122D1F1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCCCC5 | 38321D510EDF4AB1_B803DDBB29256838_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4=CC=CC=C4 | 4B27FDE61FE6E986_F67D55CB0E83C767_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OC)OCC(OC)=O)=O | EC16C56A47437C35_45E511C76D23CFEB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C3=C([N](N=C3C)C)N=C4C)C)=O | C77261B8CB839B64_D3AFC154B5ACCE65_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC3)CC4=CN=CC=C4 | F98AFC51E4B889D9_0906F92C34214CE2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(OC)=O)C=CC=C3)=O | 0082DF3D8D393A83_1F4A82E8D665DB79_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)N(CC4CCCO4)[S]5(=O)=O | CAED6DA19BD0CA20_E3F73FA0185691F6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N[S](CCC)(=O)=O)C=CC=C3)=O | A5EB6BA502FE2D35_90AC4CC5292F9D82_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C=C([N]3N=C4C)C)C)=O | 303666AF6B01FBF5_32BFC00DEC1F65BA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NC(=NO3)C(C)C)C=CC=C4)=O | CCB74AA0195E3239_F0D96AF2645D1EFE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)O3)=O | 91B4D3F81DB313A4_910FD0786572D6FC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=CC=C3F)F)=O | A7AD1E4F141857A3_6BB5125376FF4A1F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC#C)=O | A23FC1EB717B93B2_684F4B7B93B91A7C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC#CC)=O | 49833DBC3B3AE52A_CD41E349AC69EB79_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)CC4=CC=C(C=C4)F | 39FE3718A4B5A0B2_0F7A4A81B0A3201D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=C(C(C)(C)C)C=C3)C(C)(C)C)=O | ECAE7FE71EF9631F_4B24BBBB4A28EDCD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C([N](C3=CC=CC4=C3CCN(CC)C4)N=N5)C)=O | 4F037F513CA440F9_5D4DE01D2EE65E91_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)COC4=CC=CC=C4 | 876ADC2BE40289A8_9FD62D1EBA9EAA2C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(C)C=C3)=O)=O | 9B635A4A556281D9_C8061C59AF189C10_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NNC(C=C3)=O | F2FC683009584F27_10035DA1B62652AD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3)[N](=O)=O | 29C4C1660E44598E_589DEAC0BE4F68B3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C5C(=C3C4=CC=CC=C4)C=CC=C5)=O | E002A3A91B861BDE_37F0697B8D78822A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[S](=O)(=O)Cl | DF9E73204E4C0D6A_CABE2954D9FA2233_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C46CC5CC(CC(C3=CC=C(OC)C=C3)(C4)C5)C6)=O | 9E9F788135926708_1413FABE17035ECB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC=C([N]3C(=CC=C3C)C)C=C4)=O | 54143E83043CA545_E434C719F290F4EF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)C(N)=O)=O | F4815AC5E8E85828_CC60E81D29076CE6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NC4CCCCCC4 | 14A6A04A072225B1_432F1B3AF4ACE22C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=C(C=C3)Cl)Cl)=O | 1278F2035E8417C0_72B801F259FE15D3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=O)C3=C(C=CC=C3)F)=O | 5FB9F6FB89A25C32_231DBE4C48427F3A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC)CCO3)=O | 01CD6B3B4DE68778_61238F0436E43F25_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=CC(=C4)C)C)C5CC5)=O | FD9A314707E28837_B64AA1FB4ACD170B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)C4=C[N](N=C4)C)=O | 46CAD377C86B8373_C4C5CBEED1CC7899_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C3=C(N(C(N(C)C3=O)=O)C)N=C4)=O | A8C77120BFAB4552_73C19814A853EF0E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCCO4 | AFAC75AB919A3551_96FBA215F09C6642_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)C=C3)N=C4C)=O | 7C37F718F3D75228_153D2132B35E9955_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)C4=CC=CC=C4)OC)OCC)=O | 53DBE0B3B66941B6_70BAAD3E808F436C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](=O)(=O)N4CCCCC4)=O | A19BAC263E8B33CD_09F133EDE58B917A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(N(CC)CC)=O)C3)=O | C2A08E30DF5B2A3B_91AE401CF37F797E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)N(C(=N4)S)C5=CC=CC=C5 | A0ED1814CD191FEF_971081E5A81CA40B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)OC)O4)C)=O | 80A3678CCE52334A_1B14B411753192A4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=C(CC)C=C4)C5=C(C=CC=C5)C)=O | 01BFFAEB8C767D2D_A08992EA5E3E5A2D_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(SC4=NC3=C(C=C(OC)C=C3)[NH]4)N=CC=C5)=O | 3BA4A9BF2C3B785D_C94FA0A37EF62C1A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC=C3)=O | 4DA3D91961746E08_7BE85D274BDD87DD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=C(C(=C3)OC)OC)OC)=O | 15D638AB1E0B0B64_E1BF3153F0A0E18B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3C=CC=CC3=CN=C4 | 917B35EA333E0CE6_378C53D6C751AF70_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC)C=C3[NH]N=NC3=C4)=O | B891104DD77F2755_19293B245D1DA623_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N(C3=C(OC)C=CC=C3)C)(=O)=O)C=C4)=O | 842E5E468F3BEC47_5B0C70924712B821_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3C5=C(C(N4CCCC)=O)C=CC=C5)=O)=O | D565D928A06F1A01_F1DD8B87F4784773_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3N=C(OC3=O)C4=CC=CC=C4 | D369835C5F7071AB_5E4C57B03585D287_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)F | AB9A3E411DEEC1E9_B90BF68F63250F1D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)NC4=CC=NC=C4 | A9546FE9268976E3_CCDE20AC1E6DB25A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=NC(=N[N]3C(=C4)C(C)(C)C)C)=O | 0044BB511D5BC1FD_F335C1167942BD34_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CS3)=O | C6DF75154758F874_5A0A8419F75A36F6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C([N]3N=C(C)C=C3C)C=C4)F)=O | F762D1122E3512E4_05AC4E730748E4CD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)CCC)C4=C(C=CC=C4)F)=O | F6DDF35898E9B9CC_5486981ED30A949E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C3SCCN3C4=O | 0B3A1B5946C51A90_37258DD37F6A2980_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4=CC(=C(C=C4)Cl)Cl)=O | EBDABDD7F4B1F5AA_366E2A2211AD9707_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3OC)OC)[S](=O)(=O)Cl)=O | 88AC10D523894979_AB544FDEDEA639D8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=N3)C4=CC=CC=C4 | 8B2EAFF0A585658E_02E464F5C6073CBD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C)=O | A4627A89B295190A_CD8AB2267BF525D1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CN(C)CC4=CC=CC=C4)=O | BCF517EAE740A085_15A3AA6A849A261E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC(C)C)C=C3)=O | 7E52B8D813FBD7FA_4C5E90D8390292E1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(N(CCCOC)C3=O)=O)C=C4)=O | 05E317A73579FA22_74378D38A4F929E8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CSCC3=O | 62911DBE9F9D1FC5_0E1C61B9F20C6FFB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC(=C(C)C=C4)C)CC5=CC=CC=C5)=O | 288F4D52EEC4DE6D_5BE1FCC1C0C42C05_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)S3)C)=O | B0F5C0C22F0E94D5_80B692AFADA1DA5C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N(C)C3=CC=CC=C3)(=O)=O)C=C4)=O | 2252B1A32FD9E61A_141836BD51EB6FA6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N[S](C3=C(C(=CC(=C3C)C)C)C)(=O)=O)C=CC=C4)=O | D88572DFEB96F6B2_6EA5F94B45F0B8C4_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC=C | 8F9E19E359F5C292_AC84FF035E35D480_6038_UN | 26 |
Subsets and Splits
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