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)C4=C3C=C[NH]C3=C(C=C4)F | 2C2F5A28D8AB3D89_A544CB30E58C2B5B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3N=CC(=O)NC3=O | B07B8F811AC277F9_581BCEF40931483D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=C4C5CC5 | 9E72B463F025F45A_94FB314D689FCBEA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@@H](OC)[C@H]3C4)=O | B598A1D3567B2A18_E553FBA8F1FEF830_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S](=O)(=O)C34CCC4 | 39FE88045612A625_4A8DEF6A77FA5192_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC(=C(C=C3)F)F | 803F4442A4B987B4_563950DAEDC8AF0A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7CCN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6=C(C=CC=C6)C7 | EF56C4788A5C4B97_F09B175533541226_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CCC(N)=O)N=[N]#N)=O | 7A218FBCEA9FB13C_A59E6F2064DFBB21_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NN=C[N]3C)N=CC=C4)=O | 601606B6C9435A5B_FED70232DDBE8FF6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C5CC3(C4=CC=N[N]4C(C)C)CC5)=O | C1294F42559334E9_36BDDBDCE3B12D0E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CC4)C5=CC=N[N]5C6CCC6 | 602BD9252635E98F_80267F895E9C2EA9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(COC)CC3=C(C=CC=C3)N4)=O | A7E6C3393F47B0DB_F5218AAD59FB064A_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3)C(OC)=O)=O | 1AF4A3878BC96E57_58105597A1376198_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC4(CN3)CCCC4)=O | 4CC5E625E6B13ADB_6EBD8620ABE1862F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CN4CCCN=C34 | 7696D7410416E4C4_2BD0E1BCBF2956CA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)CSC)=O | A1B9099CCB8CC4EA_1C9BAEE16663B75C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C=CC3=CC=CC=C3 | A1F61FC29F8E4FD8_FE25439CF674D304_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C4=CC=CC=C4)C5=CC=C(C=C5)F)=O | BBB661C276F31FAD_DEABA577AC4E36D5_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](C)N=C3C4=C(C=CC=C4)F)S5)=O | 403E4991076D646C_A8D6518CEE941036_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC#CC3=CC=CC=C3 | 33DFA8D9C1AA4300_DA2A6750974DEBE4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C4=CC=C(OC)C=C4)C5=CC=CC=C5)=O | C994E36EB4540C76_D18B186DF612C1CD_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NC=N3)OC)=O | 25DBCDD05A6FB7F0_89C7D464369D3D4C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OC(C)(C3)C)=O | F507D01F8DF9F001_68FEF5869369EC80_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3OCC=C)C)=O | E64770732E771148_96BF6FCFBC028D25_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=C(C=C3)Br)Cl | 0637ECEFBD92D3F5_702F5FC9931556C7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4C(=C(C(OCC)=O)C=N4)N)=O | DB584702F3459D2A_CD8C35D24F6EE0E6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C(=O)N4CCOCC4 | 838C78278B2A81D3_651A233BA2C6A9CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]4(CF)C[C]3(C[CH2]C3)C4 | 29AFC50902DAAE93_D2AD6BADBC94A407_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCN=[N]#N | EC8F68D505A4C777_88BAB4331A92E661_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC34CCC4 | 013B54DBA7FF3D4C_594470506D4D9A73_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H]3COC)=O | 53DC9611AC8AD776_0D7C89BD0F670C1A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3C#N)C#N | 04FA2C1E00DCBA4E_849D01B3692280EE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CC3CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | DEEAFF75A5AFDD8A_F343A96803B26C61_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCN[C@H](C3)C4=CC=CC=C4)=O | A9DAB855CD08A69C_80FA2B650AD5CD48_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(OCCOC(CCC(O)=O)=O)=O)=O | EE5C5BE7C12F89F4_62BA26BC2EEFADCF_6038_DP | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCCNCC3C4)=O | 3D702038322E929D_444F32730706FE28_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(C=N3)C4=CC=CC=C4 | 61E7B0A82015E65C_821C8C259FAC5AAF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C=C(C)C=C[N]34)=O | 19C40AD4B9B7B322_F0CC1DD2DE8C0334_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC(=CS3)C4CCCC4)=O | 8AB2276C6B6D08BD_13C245B7C69C1E07_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)[S](C4)(=O)=O | 8720857076D9F985_49938B13B5D24B32_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34C5C6C3C7C4C5C67C(N)=O)=O | DFA0400C1846DD1D_22E5E155636E5DE1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(CNC3)C4CC4)F)=O | E787D2ACAEF67A0F_CBF32361C54A325D_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4SC=C(C)[N]34)=O | ACAD98B8486CC116_F1B9AFA1BE7E31C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[CH]=[C]=[CH2] | A7E664E20C6E19E1_3F8ED96AFD6879A7_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(CC[C@H]3C(OCC)=O)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 8C816BA0E8667DFA_95AFF27B8D1B34A3_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C=C3C4CCNCC4)=O | 3A948560C9A87451_32F125294A12AC6C_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN([S](C3=CC=C(OC)C=C3)(=O)=O)C4=C(C=CC=C4)OC)=O | 22B43DFE68102205_E2056B9C81B35DC8_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]3(CC[C@@H](C(N(C)C)=O)C3(C)C)C)=O | 79A0005172A093E4_C1BEBD387132A41D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC[N]3N=C4C5=CC=CC=C5 | 751E1EC863A1F130_5E6C088D638ECF7F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCC(C)[N]3N=C4)=O | 4BC6241F4E7745A7_91BB86AEB55CB514_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3(CNC3)C)=O | 8B9ECC587F251797_AFD9CB6D471CE8E8_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCN(C3)[S](C4)(=O)=O | 5479172772B47524_2B13278D9F27B130_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)OC4=CC=C(C=C4)F | E9ED2CC314900FF0_505EE32CFD4AA7F2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C3)C4=CC=CC=C4)=O | AE167DD05712482A_1FE5DC64594C201A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CN(CC3(C)C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | C8FE36D20DED7D92_E40834F711A764F6_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CC5CCC4C5)=O | 35F9AC8958FC0154_01DA15F196F90F30_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(O)=O)=C)=O | B37CC27729D6D096_84926F7BD715505E_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CCC(N)=O)N=[N]#N)=O | 26C21FDDE0497A22_1D9C764FC6153F55_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C=C3C4CCCNC4)=O | 4AE37E055C68F268_66063A511B8D291F_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC[Si](C)(C)CC3)C4=CC=CC=C4)=O | DE2F6091C1DB3C13_8696971CA17B48FB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=N[NH]3)C4=CC=CC=C4)C#N | C79694BDC83CB8A4_435EB1F6C94205ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4C(=C3)COCC4 | 9213A7335F2B8A52_FF708F8B9191B427_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=CC=C3 | 88FC35DFC2237859_5A162D53B128E0AF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCCCC)C(C)C)=O | BE8938F08E8ECB1F_0F3B40EE3B64BF7E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C4=CC=CC=C4)C5=C(C=CC=C5)F)=O | 455338F3762678F4_758F0B5DA784AB6D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C4=CC=CC=C4)C5=CC=CC=C5)=O | 620A97D48020DEA6_BD70A0CA4C1D3995_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=NC=CC(=C3)C)N=C4)=O | ACD0C1BD6824CD17_A190B705EAB3D85A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NN=C3C4=CC=CC=C4 | 160FD1B458BD3E99_53644B40911605FF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(SC=C3)S4 | A85EBC20521B5066_A310D1D787B85CF9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCC(C)(C)C)C3=CC=CC=C3)=O | ABB5D8C36E45C142_D0603241F856AC59_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC[N]4C3=NC=C4C)=O | 70D42F53B088AAC2_1D0509B65140C801_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C4=C3SC=N4)C)C)=O | 6423DF8C21AE6457_C97B2FCAD271B908_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C4=CC=CC(=C4)OC)C5=C(C=CC=C5)F)=O | A430F8B3D0BABD15_E6C7D8F30B356948_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C4=CC=CC(=C4)OC)C5=CC=CC=C5)=O | C8EA91BC0A10E067_17952CE486C903FD_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=CC(=C3)OC)C(=C4)C5=CC=CC=C5)C)=O | 4A0358236FA30467_AF2576C339FD2E1F_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C[S](CC[N]3C=C4)(=O)=O | E821AF994598640D_3424D97FF8542C1A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@@H](C3=NC(=CS3)C)C4(C)C)=O | 3B6AC8FD471CE4F6_10BEA75A0C66BD54_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3CNC3)N=C4)=O | 78CC3FC84D2DEAF0_8C50595FC7822AB8_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CCC4=C([N](C3CCN(C)CC3)N=N4)C5)=O | D5F4334967F0A9EB_92B7B72C04D3CEE4_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]=[C]3C[CH2]C3 | FA6A0D6879EC4338_946B0B451ED05D6F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3F)F)=O | 11BA9CCB1BBEBB9C_A13B58508C0AFE95_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(CC)C)=O | 9295B439B5ED6F22_24D36338D78EC199_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=N[S](=O)(=O)C4=C3C=CC=C4)=O | 360A4284A4BFD06A_A0EC08648FADB0E7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=C(C(=CC=C4)Cl)Cl)=O | 5975C7A26AB3FC5D_246DC5F264B32DA4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C[N](C)N=C3CCC4)=O | 1A93A98F1A4F345A_575509972C1B5D2A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=NC=C3 | D2AD3CDA031D8484_2E02F2765CEE4CA5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C=CC3=CC=CS3 | 8A7B4C4307FF6624_DD981D461778CB05_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C5C(=N[N]3C4=CC=CC=C4)CCCC5 | 9C22F8A3003C77CF_34F77065C3704FDA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](NC(C)C)(=O)=O)=O | 61817818BF0A13FA_320B75AF1AA99A87_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)C=CC=C3)=O | 74063C90FEC860D3_A6DDF3BB61DFBA04_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(N(C)C)=O)=O | C51BEEB6CD6497C0_174871109B5A7472_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=CC=C3)=O | D2A43474A5DBFC58_655FF663FCFD4B2F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN(CCOCC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C)=O | 70810796800C6F4D_AFDF47E13D7916A3_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(C3)=O)C4=CC=CS4)=O | EF52F47D7DC151BD_9CDF9594DFA16717_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]=[C]=[CH2] | DE1E1CA3AE5EFDF2_B3719B5D83EE5060_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNCC3C)=O | 42DB5A0678F31274_31453CD4DD1C5A1B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)C#C | 056C076D944BBF80_091B0B5F3B89C0A2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=NC(=C(C(OC)=O)[N]3C4)N)=O | 416CABFC2C4CD3ED_5B8F217A04447C81_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C(=C3)[N](=O)=O)[S](=O)(=O)Cl)=O | E8CE04CF7B585E25_D3A30F6C66753FA2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C(CC3=CC=CC=C3)S4 | 6D24A0664679AE36_595BB7335455B4D7_6038_UN | 28 |
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