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)C3CCCCC3C5=NC4=C(C=CC=C4)S5 | CAA238989CD35BE5_CBD20AD8F58DDFA1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC=C3)C#N | E7B37B7328595DD4_A5645FBA14673DA9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S](=O)(=O)C3 | 21A400A5083E6E4C_BD659657B8C54006_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=NC=CC=N3)=O | 5D3162CA47224347_0E793A546D5D2226_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3N=CC4=C3C=C(C=C4)[N](=O)=O | E170ED54D7A6D104_049C8A1D1D5E7BEE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OC4CCCC4)OC)=O | 45124EE3AA3C51FC_0D405BC0486FC37B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)N(CCCN4CCOCC4)C5=O | C5D3F30019EBD016_20FA842A64A7D681_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCC3=C(C)C=CC=C3)C=CC=C4)=O | 52C51E0C8B238CBC_32D5F0E0D47ECA23_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)N[S](=O)(=O)C)=O | F483E0A62FA69CC6_480C99A18D4A3A27_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)Br | F6394FC71DC887BB_4C72D72D2BE7CFC2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCN(CC)C(C3=O)=O)=O | 83FEB6CF3894A315_E8B0A994DC982698_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CSC3=NC=C[N]3C)O4)=O | 19A05D04936AB098_CB82A8A14182F6EA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)[N]4C=CC=C4)=O | CE0BA04F006AA8E8_0C5EE0345434C931_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)CC4=CC=CC=C4 | 742D99DA3CD50AD0_78711DCB83353C3C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=CC=CC=C4)=O | 6C7EAAFEB7AE5C80_0F7263A306D0B8C9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](N)(=O)=O)=O | 0510267CBBBAA0F9_51ADEF391172D3BF_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(OC(C)C3=CC=CC=C3)C=C4)=O | E4B4668E315DAFB7_6E12E452E4C5C835_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)I)Br | D2DC1980877D9D41_AEDBE8A7B28E9657_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC4(CN3)CC4)=O | B854D67501CE88A2_EB014CA568C6CF4B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=NO3)CCC)=O | 60E53DF211C90831_0788C742625CB4CC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN[S](C)(=O)=O)=O | 658056A034276A7D_6A0E1A1AD91D4BD5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C4C(=C3C)C=CC=C4)C5=CC=CC=C5)=O | 55136D53FE4B7960_7810D0B07BDE2CB0_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C[N]3CC=C | 3D2B5A2D1EA4C989_3F483BB1D6051152_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NNC(=O)NC3=O | 2A55D8319FA5653B_8CF746E917602DF0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N]4C=NC=C4)[N](=O)=O | 2DF3CE29D3ACCB1E_B88140C516DB16AC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=C(OC)C=C3)N=N4)C)=O | 024F7ED0855333F2_1AF277883D7370C2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3C(C4(CCC3C4(C)C)C)=O)=O)=O | 8ECFE99EB871A1CB_AB815CC8199FCFE4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC3=C(C(OC)=O)C=CO3)C=CC=C4)=O | 1FE379FD04B38FF5_9C927CC977F25FB5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)NC3=NC=CS3 | D659F5EC3AA39713_0F21FC2AB77D92B0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC3)=O | 41820A5F178C8FB2_0292E54EB504F06B_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CN=CC3=CC=C4 | 76FF0210A88846C6_CDDF11380AE09409_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=C3)C#CC4=CC=CC=C4 | C1C7B3B53C8F7597_3E389FD427F4EE8D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC=C(C)O3)S4)C)=O | 44C5E462060B3A16_90858BCC504CB82C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCCC3 | 1DA83B044FDCEFEF_559927DBDC091569_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)CC3)=O | 83B3059A5280D0A3_AB34ED695AFFFC2E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[N]4C=CC=N4 | D190A4500BD0D5CB_7E24BD49DA694D56_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)F | 6A5C884F67E9CC18_EEBF99DA4BE865F7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CC[S](=O)(=O)CC3 | 06AEE92891D1E40D_676CBE3EFBB07FF9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)[S](=O)(=O)Cl | BB2F8E076B92ADEF_4EBEE6F4816722FA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OCCCC)C=C3)[NH]4)=O | E3645C2BA2DED689_BBE66260F92FFF3F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NN=C(O3)C4=CC=CC=C4 | 2315E0E56C5DE4AD_8246E2010B709B1C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NC(=NO3)C4=CC=C(C=C4)F | 0EF686E8C4FF0409_4F24BB711CE2252B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CCCC)S3)C)=O | 359D12D21613844A_CF413C469BD5506F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(C)C)S3)C)=O | 62DE3D9982416DFB_231D8908CB7E0253_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)C)N=CC=C3)=O | 47877629F4F29A7B_966E29DB1F89CECB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC(=C(OC)C=C3)OC)S4)C)=O | 4AB4C4690A3927EF_F34A5E3AD383ADD7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C[P+](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 | 2D62320293802956_8D3F155374B09D20_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3OC4)OCC)=O | 793020E27529E21A_69F38AB00AF02A41_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC3=CSC(=N3)N)=O | D66EEA919FACAC66_7C6F567F76328688_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NC=C(O3)C4=CC=CC=C4 | 403CDD4EA3C45185_C517BBD8387E1864_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)CC3=CC=NC=C3 | 79B7D9470D350794_41F19549CAD80477_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)CC3=NC=CC=C3 | 9D9A7D5E6383D642_9880A0573CC6B08A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC3)CC4=CC(=CC=C4)F | 1215FC01AD218DA4_AED6AB689313E13A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)=O)C=CC(=C3)C)=O | 48CAE33AA0FAEFB3_1F4CF14A4849F9F4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NOC)(=O)=O)C=C3)=O | 88E7E3C0A2B02768_BCCC3275D645E5A5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)CC3=NC=CC=C3 | AB6E95416E5B9D49_DB5E84F998F060B8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=N3)C(=O)N4CCOCC4 | 14449A1CBD6616AA_4607D7F47DF8BD7A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4NC(=O)NC4=O | 0D4616BF45472B10_07B58DF6C000270C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(=O)NC3=NC=CS3 | 01A58A23943C14F3_9951AE75946FB347_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC4=CC3=C(OC(C=C3C)=O)C=C4)=O | B69F65D14ADAC20A_FBE01BFB799A8EC7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCCN(CC)CC)=O | 396492AB34CCA1BC_7FB5E2BB93249518_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCNC)=O | CF43B5D37E6140B7_1D53E78B688A3450_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C3=C(C=C(OC)C=C3)C=C4)=O | EA9E241A6D08DDC7_713E08BD27565C15_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)[S](=O)(=O)N4CCCC4 | C96EAF7D6D7F7776_49E2F81B75AE25D2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3[S](C4=CC=C(C(OCC)=O)O4)(=O)=O)=O | 211F7D39E65FA504_3734B86E8AA8F0D8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(N(C)C)=O)CC3)=O | 5ABE22B09B5CBA4F_7C615E4878C0AC05_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(N(CC)CC)=O)CC3)=O | ACDBA99334317B62_ED9698A81CFFE21A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(N(C)C)=O)C3)=O | CDC9867F047CFF8C_6AC250B02A80A4A0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC3=NOC(=C3)C)=O)=O | D16092864D329332_C5DB8BA91521864A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)N4CCCC4 | 998E2181E665FCE5_40BDF203548FDA82_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)[S](=O)(=O)Cl)=O | 719D74A80AD31BA8_F00934E3405A8202_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C=C3)C#N)C)=O | 8AF9CA5242056867_B003AF10772B7CB5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C4CC(C3)C=C4 | 58F613ED89BCFB9E_B80E99B32A06FEB9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)CC)=O | 64D565F06CE23573_A19A26473F8E49B3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3CC)C(C)C)=O | 541CE032CB0A4F2E_AEC10864A5088195_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(C)C)(=O)=O)O3)=O | 4BF43A570F160817_2AA2685B8DE939B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[N]4C=NN=N4 | 0277970F6ED21E91_E0842657435E9849_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(C)NC3=O)C)=O | 3DC1693918BC79E8_8A773B49F330901A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)[S](=O)(=O)N4CCCCC4 | AD2194A5F753EED8_3ED1D4C28B420DC9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC4=NC3=C(C=CC=C3)O4 | 5D3302A4A618F638_0D731E2B319B1516_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC(=C3)[S](=O)(=O)Cl)=O | 17F64E55BB25B4ED_755E0789B0D231F1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(N=CC(=C3)C(C)=O)S4)C)=O | 91F5C4C8489FA94F_07EBB99801D0EADA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[S](C3=CC=C(C)C=C3)(=O)=O)C=C4)=O | E386B5DE46723A0A_72693641C5619BE3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=C(C)O4)=O | D6CD5E46141F30A8_BEBF9012578EBA90_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3[S](=O)(=O)N)C)=O | BE45496E1DA93818_9929F13EDC614F43_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC3)CC4=CC=NC=C4 | 73036B9FE4C1E995_BE101AE42D3B6D7E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4=CC5=C(C=C4)OCCO5 | AFEC51255E87B1F5_1150D5118D5877FC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4=CC=CC=C4)=O | 7F4F38098EF0C16D_8E7659DA58B1C1EB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C=C(C(N)=O)C(NC3=O)=O)=O | A09EAD79A8D08393_CDDF055D0FF3A7F0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[N](N=N3)C4=CC=C(C=C4)F)=O | 3913484E839B9AE7_C08337CB93A29EBA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC(=C(C=C4)Cl)Cl | 2F407D05C30E92D7_2E8CA4E1514E9DE4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC3=NC=NC4=C3C(=C(C)S4)C)=O | CFB358DBF64190A2_A33DECCF23499874_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C(O3)C4=CC5=C(C=C4)C=CC=C5 | 479A55D6BFD76D46_251119A2D1395267_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(N(C(C)C)[S]3(=O)=O)=O)C=C4)=O | 88BE7523448ADD2E_508E15CC1A2756E3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C[S](=O)(=O)C4=CC=CC=C4 | 211FF4874C2BBF74_DF4D1A0C23B5287A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[S](=O)(=O)C3=CC=C(C=C3)F)=O | CB2D82BDC79847B0_2066D4F8E252BF0B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=C([N]3N=C4)C5=CC=CS5 | 0F579A49D348FEF8_8E54712013C42DBC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OCC)C=C3)[NH]4)=O | 364221808666848C_6A89CF590EB7699C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C(C)C)=O | 2E7D08A97106194C_0C9A7CE28A2BC992_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=CC=NC3=N4 | 9148FA7871C7ECB8_8A033D325CCB5888_6038_UN | 25 |
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