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(C4=C(OC3=C(C(C)C)C=CC=C3)C=CC=C4)=O | 5E81D3AF1374B35C_ADFBCA3981F57EF2_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)CC3)C)=O | EEDC72D598C3DD3F_9EC6866EA7C99DCB_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OCCO3 | 153F4391E8E60EC7_673ACBB669CFD80F_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3OCCO3 | A356C7E8D5CF8068_C59CD9D7A8C9A31E_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3)C)=O | 9B6418E23A2B4765_BDFE7E82FFD9DD8C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)OCC)OCC)OCC)=O | DC34CE40205A2E45_45B6831E307211A3_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(OCC)=O)=O | CD612C691E243787_2E6C963D7FE54225_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(C)C(=O)N)C=CC=C3)=O | 05720984392F9AEE_F895BC781F43FC2F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OCC4=CSC=N4)OC)=O | AD1C5C79FF8F31D9_4FD67922195D06FC_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3C=CSC3=C4 | 51C6C1DAC95D129C_197255925719C6FB_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4=CC(=CC=C4)F | 36FAE59978B19DDD_6380D10989EB128D_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)C5=C(C(=CC=C5)Cl)Cl | 6F6A0597B0EB8F18_7D2742E2C4A6FB35_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4C(C=CC3C)C(N(C4=O)C)=O)=O | 16FCC39E6838FE51_811C67984FC1EE55_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | C374908846009AE0_57F89FE0AA794103_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C#N | 53748DC2AB26AEBF_D0BAEAE11EE5FDAF_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)N4CC5=CC=CC=C5 | 95DD2E65F0CE7F6C_B8D9BAC711ECCFBB_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC4CC3C5CC45 | 1AD65C252E6EA16B_09C3FE7C2D69375F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 91CFE8CB6046D1D2_7097467ACCF6B71E_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[S](C3=CC(=C(C)C=C3)C)(=O)=O)=O | 255C89936EF7E014_AB10EF20B7F67C9C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@]34CCC[C@@]3(CNC4)F)=O | 7FB0179AF431C24C_2F95333C1A7D2BF5_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=NC=CC3=C4)F | 6CDF3B0CB5488653_285F76A0FDFFDDDF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N]4C(=C3C)C=NC=C4)C)=O | 80DB41CC13B0E14E_C403564DE87CF3CE_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)F)=O | 82AF2DB8D9079DC5_7B1AC410F901FEE9_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C[S](C)(=O)=O)O3)=O | 8D17682A6A4A819F_F1B71630872B5ECF_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3CC4=CC=CC=C4 | 5A461D2661588249_7B2D73A07911AEA6_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4OC3=C(C)C=CC=C3C4)=O | B6786CE2DAB2B8A4_C7D85903BD6DE43F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(CC(OCC)=O)(C)C)=O | 992682DE2398ED0F_95204A2574949271_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(COC)S3)=O | 8233D39EBC3174F4_BFF105C0DDB52DE3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CN3CCCC3)C4=CC=CC=C4 | D229C69A94C567ED_AEA2F20BD5D3FBE2_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCN([C@@H]3C)C)=O | 8B67D98BD733D21B_B438A6FC323ACC62_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CC)N(C)C)=O | 77AD6C9B60250544_DB92F7C814EC0ED6_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CN=C(OC)C=C3)=O | 311292DEACA103A3_34AC0CA526C688EA_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=C(CC)C=C3)OC)=O | A3BB2AE323939E78_7990ADA81CA3E81F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(N(C)C3)C=CC=C4)=O | 20C890278D6DDBA1_1EFF24B5691578BB_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4OC[C@H]3[C@@H](C(OCC)=O)[C@H]3C4)=O | 4D1D985281AE05CA_94F720332C332EFD_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)C#C | E788BB12602CB439_E3A7188CF4983790_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=CC=C(C=C3)OC)=O | FEC97F36BF353B31_A79954A8A31764CF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3C(N(C)C(S3)=S)=O)=O | 86E300273ED7D6DC_88FE9C5451DDC0E0_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4[N]3C=NC=C3CCC4 | FBDD9E0848637EAE_9C150802831C05E3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=N[N]3CCCOC3=C4 | 18FD307C3E738267_2150C4EADA20840C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)N(C)C(C(=N4)C)=O)=O | 7B963ECD6A1911BE_24F3CA7E68BF7677_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)N=C4[N]3C=CC=C4)=O | DA2B2E990EF5E0DE_D9B76DD3A0EC34DC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCC(C)[N]3N=C4C)=O | 1AE1860B020A24CC_A67BBACC6711CBBA_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4CNC4)=O | 5E9F0CF9F705A758_2240F75D251B8B96_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)[P](C)(=O)C)=O | 45D8CFE53C7B6B9D_182843682627A75F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C=C[C@H]3C(OC)=O)=O | 4B72663E23056105_5D238578ADBDED7D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(C=C3)CCC4)=O | FF5ED94B96C59B3C_A1D9680593A4DFF5_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(CO3)CC4)=O | 889FD4DC18F3F65D_8A5F227543DDD945_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)CC3)C#N)=O | 4B51F4288D920347_1B6A79AAAD9826A5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4CCC(C)C[N]34)=O | 6C30B13E9CD43837_F4A9D01DB7E2DB2E_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4(CC4)C#N | D0EFA6D5779987E3_55ACEEF650E0AE47_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)N[S](=O)(=O)C3=C4C(=CC=C3)C=C(C=N4)C)=O | 5830BEDF177BECE9_30AE427ACFEF9856_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC=NC=C4 | D0F067132306F55C_EE14A243A9D38390_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)C4=CC=CC=C4)=O | 32AF3B6AB7CB28F9_432CB7188ACDC386_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=N[NH]C=N3)=O | 1E647B22F0D0E728_DAA652027D009C7C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C4CCC4)C)=O | B803ECDE47F5D073_812ABBEEC43F3BB3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(F)CC3CCCC3)=O | 1990C7E7834A616A_A8E5979EE835B342_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN(C(CCCCCCCCCCCCC)=O)C)=O | BC0E5B43BC85BF92_15ECE5A2E7AE6EB9_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4COCC34 | 6F36CC93885CDA1A_4BBF5B3729559D8C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(OC3(C)C)(C)CC4)=O | 48F619C559699308_87C4DDE109B45A26_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4N3C(CC[C@]3(C)SC4)=O)=O | 46818A3FB86A2BED_C03B60ACC913D2C3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3)CCC4)=O | BFF9090E405D943D_5FCB6FDDA4C81945_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCC[C@H]3C(C)C)=O | 1E6B1B6F39C4FB5E_F4210420F82C489F_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CN4CCN(C)CC4)=O | AC26CF187431A8F2_A0BA20C375B15C26_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(N(CC)C3)C=CC=C4)=O | E38F700278BE241A_73D1E504D631EB6F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@@H](C4)N=[N]#N | B5A5606D689BEAE9_9018C34440FDAD52_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)COCC4 | BE087E6E0DC3D86B_292A4B9652E6ABD9_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C(C)CCC[N]34)=O | 07B57759762C5E16_5A4F81B732042E2B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)[N]3C=CC(=N3)C4CC4)=O | 21069793AABBDA68_4EB8E69006AB7967_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4CCCCC[C@H]34 | B7C1D51DD7F93DE2_26F7E1622C8A48DC_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3CC3)C4=CC(=C(C=C4)F)F | 2BC5438DCCE92BB2_6E1022C046B5AB5F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(N(C)C)O4)=O | 1C52041C03CA8A77_329D74896DE0D842_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C[N]3C4CC4 | 9FE46C1AA029CDC1_A3DD68E55C6C3BA2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]C(=N3)C)=O | 1CC8739FAFBDA028_21DB1BAB4E7E7FDA_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CN(C[C@H]3C4CCCCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B3A8FE7AA026B399_4D8D9E6047FB5899_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3C=CC=C4 | C5348E8C16DEE18A_5BA6CE9558B4E372_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C(C)CCCC3=C4)=O | 0A3C72DDABAB99D0_619C6A72D98781C1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC(CC3CC3)C4 | C555A1F5E1BD0CF2_4973F53C06315DC4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)CF | AE202669B8A4F722_44F0D7B6EB5ABDB3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CN3)(C)C)=O | 42CFEBD48BD1FE3A_D0EDD09399AEDF61_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC(=C(OC)C=C3)F)C)=O | 33A6A2A72242DACA_E5892BCEEB651465_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=CC(=C3[NH]4)CC)F)=O | B425B02D324D1BF8_3F3CC40BDC31D88F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](N(C)C)C3)=O | C13546623B404312_EBE21ADABC96ECAE_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CN=CC(=C3C=C4)C(OC)=O)=O | 351FC9E80C7813CC_3CD21CB74B2AD45E_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]4N=C3CCCCC3=N4 | F5949B5F0B9E006C_A0A6FA27BE419F1A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)C3(C)C)=O | 053A8880F3A06803_A08E4D92C257E468_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C[N](C)N=C3)=O | 9FD8AA6F580E4680_E36E583981347C5C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)OC3)=O | 0EBF5C9DAC9A26E9_4383A3CDE19D21F0_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C4CCC4)=O | 4AF4415F7806CEDB_4803AFA4C566EC34_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CCCC=C(C)C)=O | 44FFD99F525BEA70_E065EC51A6A58DCF_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)N=O)=O | 3B666BDF272F2253_0CE432A682EC4E17_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[N]3C=C(C)C=N3)C=C4)=O | C8CADE5F08D180DE_08C405126AD66B1D_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CN=C[NH]3)F | 8201392ADFF4E948_65362D5DE4645222_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C(S3)C4=NN=C[NH]4)=O | 75EBB95FE5083041_D38B4B38D0F64CAA_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3F | 311F192A57A0AC72_3AE428BB087668EA_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C(C(C)C)C)C)=O | CF6E89FCA24EA1A5_23FF07A9D3862E54_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CN(C3)C(C4=CC=CC=C4)C5=CC=CC=C5 | F8E7C54DCD9C6CEE_14DF3001498CE90E_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C(=O)OC)=O | 68931846661DF132_5E904C9CB74C85A5_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(S3)[N](=O)=O | 46E0F4A97DC9E692_2C7147174776F3ED_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)[N]3C=CN=C3 | E14241715B183F84_7A28F17754360C8C_6038_UN | 25 |
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