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=CCC(C)(C)CC3)=O | E837006E350029A1_F7B3F9BC2341E680_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(N=C3)C#N | 5D55180C4DEA82BE_C382A067BF7BA768_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C(C)=O)N=N3)=O | 240AFD2906A0CBF3_168A98E427427AC6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCC(C)CC3)=O | 6DE9256BF3AB0A0F_4B11D8C03557C9C5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)NC3=CC=CC=C3 | 1CB50B1DFA2369FA_38C957E0F8489B5D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC=CC=C3 | 1CD88DF4C0758D54_2CB718E1046E9969_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C=C3)[N](=O)=O)N)=O | 0E60B11D7304D9C5_8B682849B1904A10_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3F)F)[NH]4 | 69B2D34C139D89E6_8D54B5B8F9F5F74E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC(=C(C(=C3)OC)OC)OC)=O)=O | C9118BBE79286ECC_A048EEB0429967B4_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(O)C=C3)=O | 26D1631B43071339_5E6E733CCAB60A47_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCOC)C)=O | A47A7DEA02DE6377_5CDD4341EE5C18A3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](NC(C)C)(=O)=O)C)=O | 29A1DF4706FAB28A_7A88EFF1D1B059A1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4=CN=CC=C4 | 25E812D9F6FC33BA_2FD823A6628CB921_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CCOC4 | EF471861ED24AFB7_41794DF78B50BEA5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(CC)C=CC=C3)=O | 61F3EE0EBFB68751_CEF0AAC7F5D33587_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCCCC3 | AAB12940F11410E7_255C7B3295D836D8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)OC(=N4)N(C)C)=O | 32B1D6D27F42BB1E_A68310634F0419B2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(CC)=CC)=O | 20462D3210DF9F31_8F276BBB49F29074_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)N=C3)Cl)Cl)=O | B675EDD61A24C382_10DFB567C23E42C7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)F)[N](=O)=O)F | 7828664F0401C4A2_7B655336C489B4B4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3NC(=O)C=CC3=O | 688552B41CB16958_5FE2A8FB6992ECE3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(SC=C3C)=O)=O | 64EA7A7E93398214_14E065DEBDC688F7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CCC)OCC3)=O | 33384F5874221D2E_AAB2BDCA35A7B61C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4(C3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | C93C51C255E8EA2E_29B1287B5D031A98_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC45CC3CC(CC(F)(C3)C4)C5 | D5297EE005FE8757_6E78DE22B11F7FC3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC3=CO4 | 9EA8D41EB5E5EA3B_8DFFBAD10196E3AF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)SC=C3)=O | E2A35B7885DE13CA_0EA4E27562186CED_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3)N(C)C)=O | A024D207D3EB3B1A_573A40153594E062_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=N[NH]C(=N3)CC)C=C4)=O | 6E0D066FBB58A2C4_AB04958E9B909796_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC(=C(C)C=C4)C)C5=CC=CC=C5)=O | ADF9539BD74D2DFA_6B9404424D0A558E_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)C(=O)C)=O | D4536D5164F965F6_F16B36FBBDEF88B1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C#N | 23A0AE8A0634622D_8101049EBEAFD6F3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OCCC)C=C3)OC)=O | 2B81A5E947A8D881_D2630DC2C3D8371F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCCC)C=C(C=C3)OCCC)=O | D357C427D421BB37_5531E97869E47339_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=COCC)C#N)=O | B05FBD5E3A052636_3AF6ABD0EA6B8461_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=C[NH]C3=CC=C4 | 9F7A50EC1CCEE8A5_A399C9DF0C374CCC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=C(S3)C)C(C)C)=O | DC400C41332791DC_D65A302CA00227F1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(C)C=C3)C=C4)=O | F13CD28265639554_5774DDA363E48476_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(CC)CCC3)=O | 0EC42DFCFEA36EC5_B529109D4A716FBD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)ON=C(C)C)=O | 685A60283D17B589_2BD495473F34F662_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C[NH]3)C4=CC=CC=C4 | 78D514F99CC6BC53_676DD1CE635FF32F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC=C3 | 8486E5F611284FC3_9CE72B61ABFC2E88_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | E1FFB7BF31FEC531_5B94858672DCC61F_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=C[N](CC)N=C4)C)=O | 1F1FB0AAC44C5922_698B5619AEC84214_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)CCC(C)C)=O | 8D69609A5ABB0CB5_906AF87FC2F44C38_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4N(CC3=CC=C(C(N)=O)C=C3)C(CC4)=O)=O | 52C98BA6C87DFDDF_BCB4BDC0D2FDE93C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)Br)F)F | 9222CAA0FD1FB133_80F00BB5FC8E3D5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=NC=C3 | FAE3380562C7FCF6_44780BAC49438C90_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CCC4 | DBD0E477A797232E_E3E45443C9674E88_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=CN=C[N]3CC4 | 333754F0042E3139_83C421D8031B0B7A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]=[C]3CC[C](C)(C)CC3)=O | 3DD1305AE108DCD0_F829CF007FDF015E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCOC)N=C3C)=O | 4F7DFE40ACF30EE3_DB44AE69C79902C1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]N=C3C4=C[N](C)N=C4)=O | ACB4BBD9B4580C59_6D15D83239B0C969_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=C[NH]N=N3 | 85F0838CD0C48504_5804FB344E40A8D7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C3C)C)=O | 469EA2DDB3B6EE80_9DBCA2ED11053A9B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C[N]3C)=O)=O | 0B8DB8BF7DBCB321_8BE7C4A1853F7A71_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)[N]4C(=NC=C4)C)=O | 2B70800FA8B74453_CE750D7ADBCE2513_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)OC)=O | 2B7A2800AD467316_46181093B2A956D8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)N(C)C)=O | 0B8F1731C797C7C4_32FC2318844A8F8F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=C(C=C(OC)C=C3)OC)=O | 9D0A1B33C37EF0ED_EA17369BEFF8D193_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)=O | FE389D4B6893228B_86853A4A7C330742_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N([S](C)(=O)=O)CCC3)C=C4)=O | B6145FA2DF360D17_487B5C351E88F241_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3CCCNC3)C=C4)=O | 571DDB802D6AA5AA_34D40600830AB498_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H](CC)CC3)=O | 4E67FFF47984891A_9424B32D312453EB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3OCCNC3)=O | 25E0E928E8C914E4_7A66BF456C766FF5_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CCCC#N)C4=C3C=CC=C4 | B62BF32888F8EA2D_B7901BF46858DB10_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(COC)C=C3)=O | FF6ADAC3D0010045_1FC8027CEBADAF8D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([NH]N=C3C)C)=O | B1252BBBC221AB5E_141F78EF73663DE0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C(C)C=CC=C34)=O | 2A288DFF1CE534CE_201A512AF4547628_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)[N](N=C3)C)=O | 814E5CC43BB31861_E0AB30A6015BE2E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](N(C)C)(=O)=O)=O | 33C802A9437FECC2_BE42BAF3B1856CEF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3N=N[NH]C3=C4)F | FDCEEF5E4B93BB9E_35F2294997C785E9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)C=CN=C3)=O | B6C614D1C6E8541F_1504EC3970D6B71F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCOCC3 | 8B8F51927C632FCC_43491807B8C1F572_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(F)(C3)C4=CC(=CC=C4)F | 08D950F8A0A1E3A7_E02F7613C00FC89D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CC3C)=O)=O | DA10C36B48425A9D_CF22371F5E00BC74_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NN=N[NH]3 | D6780B34B0719678_970F78C6B450C129_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CN=CC=C3 | D34087283A7E1255_76A253F35BDC917A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)OCC4CCCCO4)=O | 62009A97512991CC_0D1EAC3863688948_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC#CC)=O | FAE681D32BD79411_231ABE4865203AFF_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(C4=C3C=CC=C4)=O)=O | 1F2559A06283C372_19224A9CC1F7A1FA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N](N=C3)CCC#N)C4=CC=CC=C4 | F28AB340C4F6F9AF_3BECB1694115841D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=C(C=C(C=C4)F)F | 6ADBF19FA3FDFE0A_812FBF36700B5B85_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)CC)C)=O | 5A0D5AF1F6B81A90_2B6352455DE477F2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)F)OC4 | 84A7397E53CE0A29_7CB7176E529BF0A8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[NH]N=C3C)=O | BEB02C55B8115787_3BAF5CDBF0E62EB8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C4CC3CCC(N3C)C4)=O | D3D57C2D61C64A67_F84AC8AE3010CA97_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=C(C=CC(=C3)C)C)N=CC=C4)=O | 3516DF7B995E40CB_F9FEA9E2E95CC4BF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=N[S](=O)(=O)C5=C4C=CC=C5 | FCCD7C26F5CB6D12_FE8ACD60442E76E8_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(COC(C)C)C=C3)=O | 610E0CD1DABC5197_9B82D5AB7518691C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC=C3C4=CC(=C(OC)C=C4)OC)NC(=O)C5=CC=CS5)=O | 90ACC7A62EB03E69_0D5464BB872F2CE0_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(ON=C3C)C)=O | 5BEB350D6F5C2DC7_D3C27D0E1201741E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4=CC=CO4)=O | 49601F1C181EFB85_DFEAD3159ADECD7A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)CCC)=O | 9C3BAA78F155C984_258FF033A2C11DE2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=CC=C(C=C3)F | EA1EF53B44C07D1F_AE985EA3A375F841_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(N(C)C)C=C3)=O | E1D7C4E0BEF71866_68CD8A8AB4FB481E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(=O)CC3 | 1BBBCBC041F48443_FB916095D3134945_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)N3CC4=CC(=CC=C4)C#N | 2B658ABD853CE092_51EAF5835C738126_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)N=C3)C4CC4)=O | A0D1BDE2A9511235_9B49058BB3A782D7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4=CC(=CC(=C4)C)C)=O)=O | 48725370015C0471_88674D0D05E81B3D_6038_UN | 32 |
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