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(C3CC4(CCN3)CCC4)=O | 5DC7E2C680E204BA_0D0F9F1525187F63_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CO3)C(OC)=O)[NH]4)=O | 2F3BB4610FD99FAA_BAE4ADDC0F2789E9_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=CC3=CN=C[N]3C=C4 | FB10A2C05E2FAE6F_FE8D904B22F9C645_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3N=C(N(C)C3=O)C4CC4)=O | 55E5F4BDA94FBC75_9FC0837D13025B64_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)CO4)=O | C7491818B2544082_C0DA9549EE295F6B_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(OC)=O)C)=O | 0B8E5993CD335B5F_917B38924FB7D38C_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CNC3)=O | 5BFCD143B34E83EE_269BB2CA317F8CD7_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4SC(=O)NC4=O | FC5E7AD6F71003C4_B80C9320DFCB15BC_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3C)C(OC)=O)F)=O | C92E17A77AC45168_5A26C7C5C98C264A_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)C)N=C3C4CCOCC4)=O | 8DC254478AD9DE16_5A8941E6EC30DDEB_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3C4CCOCC4)C5=CN=CC=C5 | 4F1EEB55E30023E3_E272E2924776A798_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CCN(CC3)C(=O)C)=O | 268526EC58F1267E_F1F2E208EB3E80B9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3N=C(N(CC)C3=O)C)=O | B502E55DDBCE6536_BD2A29A36DCF46C9_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](C)C(=N3)CC4=CC=CC=C4)C=C5)=O | F8ECC40C772A3AD0_A0435828C949E5B2_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3=C | 3F0F71EE4E117B3F_5605F403429088E0_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)C4CCCCC4 | 1ABA2EB88FA2C9FD_31437A25A63ECC89_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3CCCCC3)C4=CC=C(C=C4)F | 03412A44D0AD2F1D_6454B2CAFC4D955A_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(N=C3)C#N)=O | 91E8C3045B66830A_7E5D3BD4D93B0CE1_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3[C@H](C)C4=CC=CC=C4)=O | C0587D8E0FD032BF_B90A035572F19057_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CCN(CC3)C)=O | 45C48A4F70711D9B_B1160358B05B53B5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN3)C)=O | F7A3CFCB69451E29_B5F4DA65A3A9C1C6_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3C#N)C)C)=O | 86ED033BA90AB73C_592CCD10090D1339_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NNC(C(=C3)C)=O)=O | C6210D36F4B7DEE8_18476268BC6FCE8C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C#C[C@@]3(CCCN3)C)=O | 49589B328D2C0657_503B55BC6578ED68_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(OC)CN3CCC4)=O | 3B48182FA53752BD_795D374F843A9551_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C)C)CCCC3)=O | 762DBC57EF3B168B_E63DFCD4C2F18CAB_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCCC3 | 6D138E5D6B394EF9_0F459D85D47E6C4C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4)F)=O | FCB3D070AD68E1CD_FBF0298394B3F3D2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34COC[C@H]3CN([S](C)(=O)=O)C4)=O | 988524E325DAD913_F251E9006C6A4F1C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34COC[C@H]3CN(C(OC)=O)C4)=O | 27EDAD11A4864302_C6647CBA679636CD_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOCC34CCCCC4 | B260E60A9154CA4C_8FE49B90C8404356_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@H]3CCC=CC3 | D52F86A607BE3F01_91322D8511B133FA_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=NN=C[N]34 | C709217AB3FBCB10_77670C0511B8E93D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NN=C[NH]3 | B0D0473B4A55F4F1_A6A3E46218894982_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCNCC3)=O | 73733420B59353ED_0F69D5239075AF6D_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=C(C=C3)C)C)=O | 8327F9ACF3993DC2_93561CF23A4139F1_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(CN(C(C)C)CC3)C4=C[N](N=C4)C)=O | F116CD42CE38307C_2936CBEDDF4A2769_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(CN(C)CC3)C4=C[N](N=C4)C)=O | 643AD1E2557620FD_6ED4C760A2B593B6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C[S](CC34CCNCC4)(=O)=O)=O | 16B07E5CB9F2F462_67C10CFADFB57040_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C#C | F4CE2B2D91F3C761_62750FDBDBA50A92_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3CN(C)CCC3)O4)C)=O | 5437F5868AEDB989_56A04AA20E1DF7A5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)F)F)Cl)F | 190D37D081057D8D_E543DFBAC0708E20_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C(C4CC3C=C4)C5=CC=CC=C5 | C6AB9880170D7177_1826054087F72887_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C3CCCCC3)C)=O | 5D1B9206BA288C54_3D4DB915BDCBE90F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCCC4)=O | 285253B963BE3E1C_8CBA844164DE7C30_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)(C)OC(C3)(C)C)=O | 7738586282C4CA11_D1FD61A5719907AF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC(=O)ON4 | 39E5EF21BBEA338A_D4FD172BA23034E4_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)=O)CCCC3)=O | A1577ECC41CE32EC_4FF37BA17C9D5C44_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=C(OC)C=C3)[NH]4)C)=O | E2E35728F830B807_54DEFD24EA1B68EE_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 21894BE236B1029A_68E50A681CC1AF2C_6038_UN | 47 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](C)N3)=O | 2F9FD1854307E3CB_6BA276D8E694DA6D_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC3=C[NH]4 | E51B09E4AE606366_02B6281865395A5B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3N=CC=C3C=C4 | AE407EE7E10DA804_3AB6C5FB418A97D9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C3=C(C)C=CC=C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 713A15220C3D2F60_16FB41583ACC3A3E_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3[N](=O)=O)OC)=O | F2367219A0A64851_78203F1CC3BA978C_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CSCC)=O | F3FD94E057A76252_17F0B4EB544B7F24_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=CC=C(C=C4)F | CBB0D6DB7605F3F2_A6C729456F2C3027_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)CO3 | F1A1E01C201FC538_D86B6176157A2494_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)CC#C)=O | A3BF2A27F2E144C1_96702E44C9B01288_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(CN(C)CC3)C4=CC=N[N]4C)=O | 2570C591488586ED_DA345A52C9DF5941_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=CC(=C3)OC)=O | E3DE593AC2DC5903_A6E3EE109657ADD1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=CC=C(C(C)C)C=C3)C=CC(=C4)F)=O | B8CF696BCFA3ABEF_253AFC67911D6EA8_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)SC4=CC(=C(C=C4)Cl)Cl | C40E0F16C7C654C1_5EDF7114BB0EB4BF_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)C4=NN=N[NH]4)F | CB02968B70AB1419_DF691E570306D068_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=NC(=C[N]34)CC)=O | 099954864B19C6CF_99AC05B4893357C2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4(CNC4)F)=O | 606B799C1557C96F_F3CFA8F7F0E06DBE_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CC4)C5=CSC=N5 | 390035F52DF9FDDC_0DE06D874580C707_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](C)(=O)=O)C=C(S3)[S](=O)(=O)Cl)=O | 52F917E466FF6298_ECDA5AD9D5A714A6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C([NH]4)C5=CC=C(C=C5)F | 0522BF309DABFB83_0AE9FBF31ED7536B_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](C3)C4=N[NH]C=N4 | A43D0772F7890338_864E4B3C3CEC1615_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SCCC4=O | 89BB5FE8A0C696E1_FB31F7B35D18F3F4_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N)(=O)=O)OCC=C)=O | F843FAB3C6F0638E_3DE5D66CA39802B4_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CO3)C(C)(C)C)=O | 80DB734A769C8A25_C5EDAC7261AB4A24_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=C3)N=[N]#N)=O | 2FC2B21F17DD7086_FB02ED71865FD8F0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCCN3)C4)=O | D5DB208159B6AC2B_9BCC0C6554C4FE7B_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CC4(CN3)CCOCC4)=O | A7634D93E3036384_9B732244F310D5CC_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)C3=CC=C(C=C3)F)=O | AE5572F5F9006117_541777956E8129B6_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCN(CCC3)[S]4(=O)=O | 4FFE57935A1D7F59_11DCD3FCA5603594_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=CC(=N3)OC)=O | F83D8711FD37223C_80173621A833F7A9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C[C@@H]5C[C@H]45 | 0DF787E3F53A5D41_2C68C1019C310EB3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](F)(F)(F)(F)F | D711393EF678452C_08554BF9679F7660_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC(CN3)(C)C)=O | B9E71AF0AC3201C8_3A0DCF78ADF34855_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N(C)CC=C)(=O)=O)=O | 0771BCD45D47C100_B8F29B9BE6E70C7A_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNCC(O3)(C)C)=O | 80442CDADCA4FA4E_14A75E5C157368C9_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3[C@@H](C)C4=CC=CC=C4)=O | F2B1EF61870B81FB_A901802C97E92291_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CC)N=C3C=C(C=CC3=C4)F)=O | 4C45D2BC7FEFE78E_7B18E7471261E21B_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CC=C)=O | 5974F74A568895A4_E969CD73C792165A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3Cl)Br | E4961BD91558D9E0_DF1304069296C31F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(CCC)C(C3)=O)C4=CC=CC=C4)=O | 1C50A05EAF9B7F01_9D46A482EE5B2F85_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NO3)COC)=O | E0B6ABD7A91FACF7_009F0AE4555B0710_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(CO3)CCC4 | 5CC6B929491D3F66_2101D66A1C06B55B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3C(CC(C)(C)O3)=O)=O | 7BBBE2AADE74DD9E_D7EDBB2C7D5BEED7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3C)C4CCOCC4)=O | 79E7AAA19C74939A_02B87B111F1D5C06_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CS3)OC)OC)=O | 210AB3F5A4697C83_926584F4DBA01519_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4CCCC4 | AE47D997CA6D70A8_79DA286849890A9E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OCC)=O)(C3)CO4)=O | 6924095E1F5615B1_C11564490F5300CB_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CC3)C4CCCO4 | 4572502214F03682_2DF8B825AB927C05_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]45COC3(CNC3)[C@H]4CNC5)=O | 260549546EA34044_C1DB47F3AA439577_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 8629F08A00A509F1_B5AFA4F0BC29158C_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3C4=C(C(=CC=C4)Cl)Br)C)=O | 8ABFA91DF2EABCCA_62BFAD4C06FDEF9A_6038_UN | 33 |
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