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)C=CC(=O)C3=C(C=C(C=C3)F)F | CF27199BDB941D91_3B2EF08101C58CF2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=CN=N[N]34 | 31995A61456E98AD_CDBA42861EC0601F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=NC3=C(C=CC=C3)[NH]4 | 4FB01D16AE8E2181_970A077C2429AEEC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C)C=N[N]3C=C4)=O | 046FA0F89D4B5266_F649D5C98DD5FC6A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3(CCNCC3)C4)=O | C99C2F09681D8BA9_9BF6435FE4E7D010_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(F)C3)=O | 82F168F9D04E6E07_9998E46F14685E02_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C[N](C)N=C3)C=N4)=O | 1BE4DB064754D5B4_F667F1A2E2B75EEF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C4C(=C3)C=CC=C4)=O | 7C55DA7852207CA3_C5B6F51D0B2A7491_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCCNC3)COCC=C)=O | F2F9E752B6A81548_6F44A99FE85755B0_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H](C3)N=[N]#N | 2C8C9511CBBEF4E4_65203515FB38C113_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(=CC=C[N]3N=C4)C)=O | E7B76408EC1AA70E_BFA9F889066D236F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCC=CC3)=O | 6296E059334E7B48_5CECA84C9586E6AE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)I)F | EBC4546664B4F397_4128F6287CBB542F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=C3)C#N)C)=O | 887A8E75A1E85BAC_64AA570770EC70B8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCCO3 | C0172CF298E01266_9583C7047F17DC66_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)N=C(N=C4N5CCCCC5)C)=O | F4E3530C2D03F6A2_3D84A40988EEF0D3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CS3)C(OC)=O)[NH]4)=O | 4F97511B2E510EE8_D05B2C0D72986F0D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC4=C3N=C[N]4C)=O | 7AD601329B6779FF_C6AEF35229CC1ACF_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(N3CCNCC3)COC4)=O | 82731D828A5922CB_6EB88C6D4EADCFEB_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)N=[N]#N)=O | 3586EBC5F900274B_A9D5C7D436924F30_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4CCC(=O)N34 | D58C325D43B6200E_C12FA589C334D7AB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC(=CC=C4)F | 85371C76AB6CC21C_097DCA36124FC0DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)CC(C3)(C)C)=O | 28164B4D9AA98237_5C70055CBC11B9B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CCN3)C(=C(C=C4)F)F)=O | 0D6344F7E2729378_E4ED0B741BFEA18D_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC(=C4)[N](=O)=O)=O | 506036E6BC31D8D9_C5DF65BE99B6D8D6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(=C3F)OC)F)=O | 138DB2AB5ED338BB_59DEA5235E22F270_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=NC5=C4C=CC=C5 | 747F7986CFA8A369_2809941A934F1EFD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC5CC(C3)C(C(C4)C5)=O | 2B4931A4A5573331_33C7C346E9DEFC7C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C3=CC=C(C)C=C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | ECDD274D7009DB6E_92CA0A934C960571_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4F)F)=O | CFDF5E8507D7A41C_BD13241776B49708_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C[C@H]5C[C@@H]45 | 653C3CFE727AB227_4D3B91763802223B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](C)C=C[N]3N=C4)=O | DC0ACB04AED2027C_2F3547F3A23F5EE4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(C3)C#N | 84E07421AB2B7668_A81161EA1B59E33E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)C3=CC=C(C=C3)F)=O | 7CEBEC83CB48C119_D24D0A34F31D9861_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C4=N[NH]C=N4 | D37403296E2DE7F7_CF1DC998A97F2B57_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC35C4=C(C=C(C)C=C4)CC5)=O | 0039B40AEFA57AB7_A106313570B2927B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)C=CC=N3)=O | 8753223A001B1C92_05AD1D93DD24794C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3=CN=C[N]3CC4 | 245B2BC436937823_ED8BCF540CC157B8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C[S](CCNC3)(=O)=O)=O | DCA54EC5E6869D06_4EDC6BF69C57583F_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=CC=CC(=C34)C)=O | 0A7E6614A22A55E4_39FD295FB3B4C780_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC(=C4)C5=CC=CC=C5)=O | CA60EF3E2BAC7BB0_4DB01166A91A90AF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CC[C@@H](CC3)N=[N]#N | 6E8C4B19D3188648_90CC92930DB9AA0F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(C3)C4=C(C(=C(C(=C4F)F)F)F)F)=O | 27B17632C0687C37_AEE48D856EFE6C09_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(SCC)CC3)=O | 322938C730414D38_C393D1AF12AF467C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3SN=N4 | 538487CBC582C7F0_94A4288C46338CF7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCCN3)CC#C)=O | 2C052AABC45892B4_A8A13722B76AABBB_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCCCCC3CNC4)=O | 0227E639239947E8_24BB292A78AFDC64_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3(C)COC3)=O | 3D7FBF8DE12B4FDC_70F0659BCE5130F3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOCC34CCCC4 | E2FCCFDF2518F9FC_53A6FD1E15317ED6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC(C3)C#N | C01A5EE49AE9BA17_F15CAB9113A01A9B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CO3)CCC)=O | F6ACD96FEEECEA56_8D2C600DEACC3928_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)C4=CC=C(C=C4)F | 9DA19A522F6F717C_2F26FCB786ABFFFD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C#N)=O | 115CFCADA04BB70A_5240599003940DE8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34N(CCC3)CC=CC4 | 646545463D508155_DFC49BE4FB2446C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CC)C=N[N]3C=C4)=O | 3ECBB184F6E4E996_0015C4DE9A028BB2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NC=NO4 | D10442EBC89F32CF_6D890C8F2E808B51_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=NC=C3)OCC4CCCCC4 | FAF5C2D97F7ABFD8_E0916D3CC928FB38_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(N=CN=C3)[NH]4 | 4D73108E63003B26_40FA3F7E2F77B8DB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)N)=O | 802CDC782DDAC108_D679A7938C032242_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC4=C3CCNC4)=O | 2B46730756A3404C_2A251B2E4714C888_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=C(C=CC=C4)F | 412E3923CB865253_D4CA6A60CCD00E2E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4CCCCCC4 | 0FF20B2EDF1EE5D6_432A321F57A688A1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4CCOCCC4 | DB8A3D40620D671B_592C81ABB66DDFF3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)(C)C(C3)=O)=O | 5ED4B09CB796D8DE_8DFC88F8253F73B6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[N]4C=NC=N4 | 2A2D060FAA9C5488_3F327D1BC2B66568_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3C4=CC(=C(C=C4)Cl)Cl | D6371975D868A2B6_E6C610171DA17A53_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)[N]3N=CN=C3N=C4)=O | 6A0B24D77A2ECF63_E10B6D7F27ED417B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C(C)(C)C)=O)=O | 31FD74190BF860A1_CBF9A6178AEEDC75_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(C=C3)C=CC=C4)F | 529130CB80464365_CE027517961B2C9C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(C(C)(C)C)C3)=O | 09ABC9F5506D9BA3_5085BE26E5CABD67_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)=O)=O | 0F34268B94DAE737_60FC2CFEF176434A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(CC)=O)C3)=O | E82A31D341B746A1_F41C28BA416AB2C0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=C[N](C)N=C4)=O | C4FFC3C0855A37EE_CB6CC97F84B5FD94_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C4=CC=CC=C4)=O | F4C07FD185740F37_086BB3EA57CF2563_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=N4 | 9987F5254782DA54_BE6DF41F30DB2DCE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)Cl)[N](=O)=O | C9C3547EF777EE43_6E604C7841D1F868_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3N=CS4 | E228628ABDD018A5_9C061E7F9AD2D0CD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4CCNCC4)=O | 3CFADC99070308AE_203264802C0432EE_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)C4N(C)CCOC4)=O | D4A29156AC386C88_666B34F3B3330A3F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=C(C=C3)F)=O | 62E0161D0679B7B9_E4BFC8BC0B685E56_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=C(C=C3)C(C)(C)C)C)=O | 913F014FD9E813C1_DC880ED5028C1C05_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC(=O)NS4 | 685AFE48E776973D_D9C02573396F4038_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4CCCC(=O)[C@@H]34 | 32C1528764E2DB7A_52EA181BA1FA5092_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)SC(=C3S4)C)=O | 63F1E8CDE91D4466_9CE01BB8B620F1CF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4CCN(C4)C(=O)OCC5=CC=CC=C5 | 26180CC13CAD0AB9_B97139453A4BD024_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(O)=O)=O | ED6CE57173795F2E_295830C8590BE689_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCOC4=O | FBB3D8E0437594D4_DB1005B2FC141FA2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN4CC3=C(C=CC=C3)C4=O | 57F05C4D959AD949_B4CBD8589F7BE368_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CCC=C)=O | 06977EC2DFFECB74_10F9704024CEE346_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)CC=C)C=CC(=C3)[S](=O)(=O)N)=O | 759B98C6531D92F3_7B3BB241ACC591E9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(C)CC=C)(=O)=O)C=C3)=O | 427A3B3F0C26620F_95AD3E383ACD145B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)CCOC4 | 4939504D790BBE19_584F656DD69E7675_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CC4=C(CN3)C=CC=C4)=O | 05747176DFA10779_C4552A302C3C54CF_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OC4)=O | 44AA0ED5AC95EB35_167AA4155508B9D3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC3=CN=C4 | 141372708A9B72B5_7AE24925F3170D42_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C4=CC=C(C)C=C4)=O | A9FB12BF71EC2CFC_60839F6DB76D7374_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NSN=C3 | C806777E356491A9_1D2C57FE4C08F751_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CC4(C3=CC=C[N]3CCN4)C5)=O | F1E541941656EB28_9163B3DD0BCC99AD_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C#N | B773A970377F2348_6D24B84C756B64B6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4COCC4 | E513D97BE3D15884_97CDE44BF7AD1E59_6038_UN | 26 |
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