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(=O)[C@@H]3C[C@H]4C[C@@H]3CC4=O | 2FF6B9F8D48B2D79_66427BDB724355A3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)N4CCCC4 | 9665E2C460A24A3A_D3A743C80B905F19_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4C(=C3)N=C[NH]4 | 5BFE8ADD948FEF40_2A2708C087D84273_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(CCN3)C4CC4)=O | 9FD2FC450DCB3876_4E6369C91F2FE71A_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([CH]4C[C]3(C[CH](OC)C3)C4)=O | E39ACABDC83722B0_0841480AB83C3960_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CCC3=CC=CC=C3)=O | 09939169F1150FBB_D07F4138012414E7_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N](=O)=O)N(C)C)=O | F0D84736294B195F_9651F46190B1CD46_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(OC3=CC=C(C=C3)F)S4 | 3D9E1458591B792A_27CFBD64610F4D3F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC(=O)NN=C3CCCC3 | AC331774542B88F9_30476F4A091F5D53_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC#N)=O | EB26A6B64C43CE3D_235C2EA19BDBE544_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNCC3)=C)=O | 9E297FC8999DED95_982074E3D208F736_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CN=CNC3=O | 1FDE684CE6902239_B5663BDCFAE5D385_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CN4CCN3CC4 | 2076981EF2FC15C5_C96CDA802C6E8361_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3N=C[NH]C3=C4)[N](=O)=O | 16918D581D1A6B98_F19E84BF4856D44B_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CNC3)N=[N]#N)=O | 86FF0C494B950864_53C309496E681822_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3C=CC=C4)OC(C)=O)=O | 24EC079E12B5177D_713B2C646768C31D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)ON)=O | E095CE4C5F39758E_AF0D0D21E03BB628_6038_DP | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCC[C@H](C(OCC)=O)C3)=O | 882D8DB0AB6B889D_048EDDB8D057AA01_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H]4CNC[C@H](C3)C4)=O | 149720B6CF98E552_C39AC6B600F537E9_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=CC=N[N]3C4 | F7CEEA51193C74E0_B03DDFEE8B1E929E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | E6565E853EC141F1_61CAD5C9331CA377_6038_UN | 41 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)CSC3)=O | F0485E5F9C789AE7_622769E89F056E5C_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)N=N3)=O | A4FB380D52DACABA_2B6CE479F638990E_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC4=C3C=CC=C4)=O | 77D36C8929D7AD09_ED37A72AC1824A1F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]35C[C@H]3[C@@H]4CC[C@@H](N4)C5)=O | 482D2CC3A48911B5_1279BE7990D56FD2_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OCC)=O)[NH]C=C3C)=O | B6581BAD7639F023_F303E29496411070_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]5C3=C(C4(NCC3)CCOCC4)N=C5)=O | 6D6166895C0BB08C_A761A54878E85AB2_6038_DP | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N(CCO4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 1B78DACCF5CB8D9E_A3CF94663D66EF29_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN(CC)C)=O | 2FDC63CDA80150A1_73B232F17000C8E6_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)Br)F | 8AA07C4EF6057DFF_F83DACE62DE12494_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C3C=CC=CC3=C4C)=O | 38A73DBACDDB5F95_B044586C143B72A3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=NN=C3C=N4 | 3E425BB2289E8523_59746D009F51F64B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCSC4 | F6A67B7ECECC5446_A67260A2383FA601_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](CCC4=O)(=O)=O | E78756481E90966A_27C0E72450F00FB5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC(C)(C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 917EEFDA553686EB_FA41DF2A71FE7488_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC(C)(C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | F31F4179C45D4AE5_5A099323B4DC7CFF_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C7CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6=CC=N[N]6C7 | BCD00CD1F8A68DDA_702D90E7E05EAB35_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C[N]3C)=O | 2F649F701F108EEE_AA2EE188510BA01A_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCN(CC3)C4=CC=NC=C4 | 9361B080727E6FDA_0A8DC7A9AC29CA6C_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=N[N]3CC)=O | D6F115412DE651CB_E2D54ADDABB10BB5_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC4CC3C=C4)C#N | 585CC584960FDB70_F826404F87EDB4D9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NC(N)=O)(=O)=O)=O | A4379AEED08DD220_2CDAAFE41F37AB1E_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3CNCC4)=O | DF84E38FC013119D_469F689656009F3D_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C[N]4C)=O | 084CE17D4BA07DA8_2D54A5CB7735B9D3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)OC3)=O | 2C89E459A62A321C_5E4C5C3C0BE9C0EC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=N3)C#N | 5BD2D8A8FBA7F61C_CFF87E3D856EC2CB_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3CC3C4 | 481958B0964105B1_5E8F201E6BFA206C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC=CC4=C3C=CC=C4 | 1FD8A4FE1B6D220A_49C29ED9049AD85A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(OC3)CCC4)=O | BE33A9CA3DAEC266_7E3C38546CC20271_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)ON)=O | 2B1F035B8935917B_0099C518B1A137F1_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCOC3 | 8C34C770A4C7DB0A_84D06FE8544421DC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCC4(CC3)OCCO4 | 2AE6496992733C34_5BD592E5C3FCDB45_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CF)=O | C86F5ED67EF662E3_C1420A1D4C594F29_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C[C@@H]3CCCN3)N=N4)=O | 7A8A5414D37746C2_0923171B1959E000_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](C(O)=O)C3)=O | 4765BED073D8D8DC_7365FE40BBB68B96_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC=CC3 | DF75F569F480E949_45E052FD807F7901_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=N[NH]3)C4CCC4 | 49D4322F86F290BB_60412A8C37D301BF_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(CC3)=O)C4CC4 | 9B11C6E50C82215F_09330F3E404D0569_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C=N3)C=N4)=O | 2FA05E5869F88750_82346BF2FA40F84B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC=C3)N=[N]#N | 2576F587CFE5954C_D76246413D3D5D99_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C)(OC3)C4)=O | AC0C538C06BCBFA6_C429782B681CA71E_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3CNC3)N=N4)=O | CCF1C200FD896918_1C26565409CC761C_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)N3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | B4358AA7ADA810D8_67FA03D16A3BDEB0_6038_UN | 40 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](N=C3C)C4=C[N](N=C4)C)=O | 9D6507CA337234E8_836A11DCC41C7471_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOC(=O)CC3 | C340AF1310B8D33A_E16A578CD9F791B4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)OC)=O | D0DDF5F51F8A1943_0CBCAA096F650BB2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=N[NH]3)=O | D71AB462A51984F2_485A424406A05B6A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C(=NN=C3C=C4)C5=CC=CC=C5 | EFF19BB92505579C_85945CBEA14A7EC4_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CN3)CCC4)=O | 1DE5FBAF85658543_7CB0C3CE9B632FA2_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](CCCC)C)=O | 2A8B8D36A60D48BC_55C510D8B8956052_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCCN(C)C)=O | 3ADB4F53C6CDEF1D_EF1F8B81E54947E8_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)N4CCCCC4)=O | F335C758D7FD3A98_56BBF2BAA5A5C870_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C4=C(C3)C=CC=C4)=O)=O | B485CB2381F930B9_9336CD76665BF861_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)ON)=O | 2B1F035B8935917B_03F8FACBDB1EE1DA_6038_DP | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H]3CC[C@H]3CN4)=O | 2CD1153FCCD59C8A_DBE6FEDCD2EF54BE_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCNCC=C)=O | 1E72E98D3BCE53CF_0EE0F605C21E0A36_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC=CCC)=O | 4F41DBA989923904_301F466FC02E0083_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4CCCCC34)=O | D569DE418EC4396B_BE4C49BBFCB6D1E3_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CCC3=CC=CC=C3)=O | F1F9E4B6E69F2A69_800AE23C974779B2_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CC3C)=O | 0E7F6CB15AE871EC_FD8F04482D48D928_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C(C)C)F)=O | 73DBA160C0C5001B_53F7D1AE85AAFA11_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCCC4=O | D6CA3FFC1D152682_BF1AF8A41FA1EF05_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(NCCC3)C=C4)=O | EC805243B2E537BA_EF7AAC9E45E8ED3E_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)N)=O | 2A8551F797F9BA72_184BED23A09B8419_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)N=N3)S4)=O | D68FD8586B8A583E_407F79EEA8828244_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NC(O[C@@H]3C)(C)C)=O | EA9F4F96A0442EB1_D35484563931429C_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCOCCC)=O | CE43A4DD51D1D088_F4718D1E074ED219_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[CH]4C[C]3(C[CH2]C3)C4 | 0EEC2A0774DB6B05_97B09719C41DF7F8_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C4CCNCC4)=O | 540FB15986C780B2_71B18A97F00AAAD7_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CO3)[S](C)(=O)=O)=O | 72202B151F73CCDC_4C4B5369EDBBC463_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NC=C3)N)=O | 7397C47441D9BD1C_547EF9BC7A518DD1_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC5CC(C)(C3)CC(C4)(C5)C6=CC=CC=C6)=O | 4708AD21B667A4A0_DAFF7A22F390CB84_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C(C)(C)C)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | B145FD6A84D40478_9CD0A1E0C4276D18_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)ON)=O | 067A3D40E312D34A_C9FCABF47FBFF0F8_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC(CN3C(=O)C=CC3=O)CC4 | 4EB765E24FD7A16C_8BEC83D5F133AAE3_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NSC3=CC=C4 | B2A442057A7C48FB_DE83FDCC3931BFCF_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=N3)C4=NN=C[NH]4)=O | FB9202AB04FC2490_0A10345E4C5D0ED5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC(C)(C)O3)=O | 058DDEA0FBCD8E9C_CF95DAEB44D725D2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CC3(C)C)C#N)=O | 707A828C24632678_C0635D86490886DC_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3F)C(C)C)=O | 7774342F33F9BCF6_3A7203E73FF77B42_6038_UN | 28 |
Subsets and Splits
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