smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N]4N=NN=C4C)F)=O | D7B044941C739FDC_89D22F9C8B1A2924_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@H](F)C4 | CE72DF0B48E5B92B_1E842A9367E84AA7_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4CCOCC4 | F4480652D012DAC3_9F9B543389FC6B03_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)C4CCCNC4)=O | 36E8D663786BD458_4D2ABB84B7023F80_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C#C[C@]3(CCCN3)C)=O | 2B22DA92E3150EAC_78A09DCC6C0A0138_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=COC=C4 | 0B26A72C8C64660F_1137522BDFB6915C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=N[NH]C=C3)=O | 94B4F87D2852CF55_AB693682C095902E_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C[N](N=C4)C5=CC=CC=C5 | B81AE728540A94C7_59A314E4AA41B2DE_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C(C)(C)C3=CC=CC=C3)CCCCC4)=O | C7C2BBA520A8D693_7137E710BAB6F2E0_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C5=C4C=CC=CC4=NC=C5 | 0B68CC9A2A4130CD_0FD5848FA1CD9728_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCCN3)CC4)=O | 58260E5996A18F57_EF664F114AA7F4AF_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=N[N]3C)CC4)=O | DE8366C91A7E67C7_F2E7E41178822B95_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=N[NH]C=C4 | AB07D403E991EC03_1551B7883EF87A17_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CN=CO3)=O | 25DE85AEB11572CE_1A0819B5A81B6B23_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C(C)(C)[C@@H]3C4=CC=NC=C4)=O | 612AF95BC8C64E6E_395D2248BBEB3632_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=N[N](C)C5=C4C=CC=C5)=O | 1410FC41DD1A1643_4F53BACBCA598C50_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C4=C(C=CC=C4F)F)=O | 5F139484846684D8_17ACC56C377EFCF0_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=CC=CC=C3 | 34FF79C85C507968_DDDB7525AB7476F5_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NN=C(C)[N]3C=C4)=O | FCE92929F0F76FBB_2F47A97B5FFD7D38_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(N=C(SCC)S3)C)CC)=O | 82B0324921CCB800_2FCCDDC23165B9C1_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4SC3=C(C=CC=C3)C4=O | 89D6B49840AE780D_E707A1955A9C5500_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)C)CCO3)=O | D54F31C56719E8BD_50C3C0E8022F029B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC4=C3C=CC=CC3=CC=C4OC5 | 0F9951387CD0636C_1E84CD0F3CA3E103_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC(C)(C)C)=O | 6504ECD419AEAF1B_DCBF4BDDC70D6109_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(C)(C)CCC3=O)C=C4)=O | 68F6C4BCAF34707F_C0F11F1F7A33E332_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=NO3)OC)=O | 912548C921BE7F38_C315FE11B8A07C01_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)CC)=O | 2E52907A8EE2A8A9_12846E0A8DA90E4D_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C4CC4)=O | 51CE06EB48C0AFBB_4B3578766426FF04_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CN3)(C)C4)=O | B8943CF06836DC50_78ACBD488F0D004F_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCC[N]3N=C4 | 873B224890F4A9CA_E135454E20C4249D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OC)OC)=O | 018A5E888060E539_17E68085D77B3258_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCCC4)C5=CC=C(C=C5)F | 80577C160CF44CDC_1361226B313044D9_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=CC=C(OC)C=C4)=O | 2C11AA390A85BA46_BDAC896D036D7115_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(N(C)C)=O)=O | 10E05D9D6FCBF0F1_4E09594E88D5B9FA_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OC)=O)=C)=O | 3AAC0184F7A30050_DE2B30967BFFDDF3_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=C(C=CC=N4)F | 591AB7E22F0E884F_5CAA54A69EDE3F09_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CF)=O | 38D293446C32AE5A_915800CDDFAEB472_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)=C)=O | EAA90FDDA73F2ECD_5161BF7BDAC798DB_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3C)N)C)=O | E07DB131E9F34C04_EC8F2EA3BF6AD37A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC=C(CC)C=C3)N=N4)=O | 38DDC04C64B31F1E_4AC772409BFBEDC5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3CC3)=O | A401873FC0F67AC0_7A61CED94B1C69F3_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=NN=C3C)=O | B68BE75D2AB49467_F506F340E4121D16_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)CC(CC4=O)(C)C)=O | 139AE3C2B29CAC79_C1445214304853B8_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3C(C)C)=O | 66A6FA264A2D0D79_E83BAA19373F9124_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC=C | 4C7080EC9B42DE9D_34EB6A0DA55E389E_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)F)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 4EE9CDB5B29C6B04_E09A5B631FDC8D5B_6038_UN | 47 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CO4)C5=CC=CC=C5 | B706E5D363215692_9D8210F04A191878_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C(=N4)C5CC5 | 80E2910A1941225C_91F4B27BFB1D2840_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CC(OC(C3)C)C)=O | D2A97C5796F4908F_23A4C650C9E0BDFC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@H](C3)C4=CC=CC=C4 | BA4BB13E3DD6785C_B7603BA45E8A6FBC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=C(C=C3)F)=O | 3EE4EF3D6CCB96F2_BE6806A948677D59_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C(C)(C)C)=O | 06408E47F39A2D29_FA1BE7BA04DF73F9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)SC4=NC=CC=N4 | 0CB883C4BC9AC2DF_B6800BFF358F3B73_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 892FBA6B2D44FDE7_5E5D0424E3FA83AB_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C4=C3C=CC=CC3=CC=C4)=O | 3403135DAED63FA9_CDC19B72E8CB9C5A_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3COC(C)(C)O3)=O | 414EFB49D9FA568D_F14D6CE8B084007F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N[C@@H](CC3)C4=CC=CC=C4)=O | BF5182D115AE8BD2_95CF3553DDDF61FA_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CNCCC3=N[N]4C)=O | 672946CF3B3F46FE_4DAE71272DAB85C1_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3CNCC4)=O | D6E94C7FF6391476_D7DBDA303F2CFBF5_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)[S](N)(=O)=O)Cl)Cl)=O | 3694C626AC5A00A6_0258B58ABBFD1E37_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(C)(CC3)C)=O | 4E40F1A528A70492_58C10A30806A8F0B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC3=NC=C4 | F27794C8AC14C819_2D801D5900EC9F72_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C(=N4)OCC)CC5=CC=C(C=C5)C6=C(C=CC=C6)C7=NN=N[NH]7)=O | D0B56D03938E9D0A_6DCAF56BC6578360_6038_UN | 48 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]3CC[C](=[C](F)F)CC3 | 5E8C64FDBE062244_AA29D786098D2B53_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C)NC3=O)=O | E82FC0853C1041B9_1FB1D2CAFF26BF83_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3N=NC=C3C=C4 | 5CD536E3646C369A_70CAE6497CE1793E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C[N]3CC4=CC=C(OC)C=C4)=O | 68B1F234AFBB7162_51B2B0C224F287D4_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CCC=C)=O | 5C702BB2B067F8D8_AFE09504E52F4F20_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)N)=O | 561D9FE93DA1D19C_7F804A6C6AE99A55_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@@H]5CC[C@H](C4)N5C(=O)OCC7C6=C(C=CC=C6)C8=C7C=CC=C8 | DAE2D4CF40BD4E93_86DB6DDFF114682D_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC(=O)C3=CSC=C3 | FB9A931481F7976B_98A025A12948D79A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=C(C=N4)F | 170B86BB77296789_1A47D09348216CFC_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(C)(C)C)=O | 3220F87FAC9447E0_D9531EF55D23E043_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 0B7C086E6DF50BF5_0803AECD56393B46_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)CC)=O | 577E90E12C517B86_49321BC9F0C94F1E_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CCNC4)=O | A07296D9BC601B65_EC45C1F4752BB89D_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3COC(CN3)(C)C)=O | 61ED1FC5F2E08E5D_4678FCD718E14468_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CNC[C@H](C3)C(C)(C)C)=O | EE3FC3ECB2CAAAE5_A71C83FBF68C856D_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=NC=CC=C4 | 6CB9E02304604371_A524FD05DDD8DD1E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CC3=CC=CC=C3)=O | 69A191AA37380BEF_6C6C75FE3890AF4E_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCN([C@H](C)C3)C)=O | 45C5F4C8FCA6DEF5_8D510707C277E779_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34COC(C3)C=CC4 | 214210222AD023B0_8A11A22E797217A5_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=N3)C)=O | 1327C49A74555CBC_F04BD79A6DABCBA5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)CC4=CC=CC=C4)=O | CA14B526F0F07D13_5BF267B1586E0F48_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3C[C@@H](C)O[C@H]4C)=O | 438B76307A424ADF_92A5D6C9395848F2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NS3)C4=CC=C(C=C4)F | 704A520692423F45_BE18AC89067018E7_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCNC)C=CC=C3)=O | E051C7A319D44DEF_188108323E7FF11E_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(C)(C)C)C=C3)[N](=O)=O)=O | 4647D3D84DA78C1B_CE7908C0CDF99360_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCCO3 | 2CC2A13CBE9D6CC1_46E41C3B7CB7ED77_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC4CC4 | 359E25368F890E40_91F1CAAE9F3CAB03_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)OC4=CC=CC=C4 | 5CADBC56E3E95C0A_706D2F960052D4AC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=NN=C[N]34 | 8CDBABEF953D4086_8DB19C555A99EEDD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCN3)CCC4)=O | C727D8CE02438E20_868FCF4CD3777622_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4(CO3)CCC4)=O | EC8D57956524C9E6_7D7E1FD28DBF53DE_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(COC)[NH]3)=O | 7518C85A70D831BA_FC2DA320AC4A1C17_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCN=C(N(C)C)N)=O | 9B6FA527BDE4A8BB_B19CD12C646A8E4B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=CO3 | D90CC09DCF906786_17D824257FB67E97_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CCOCCOC)=O | 122531D66DA8F012_B68C53470EBCAFED_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CC3CC3C4 | 5FD22E13B343B0A5_63AC736CE22B649F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC[C@@H](C)C3CC[C@H]4[C@H]6[C@H](CC(=O)[C@]34C)[C@@]5(C)CCC(=O)C[C@H]5CC6=O)=O | 325C36FB787850A1_6E5AF75409A921EF_6038_UN | 44 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.