smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[S](N3CCC[C@]3(C)C4)(=O)=O)=O | A3901310BE0EFA6D_6E9BABDBA315808F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CCOC)C)=O | 28B8C3D137915D87_32A8538ACE0683E6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4CC4)=O | 39419538C3486C54_DAC6C7D504A5DA8F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)O3)[NH]4)=O | 3CE26449C8A6C9A1_8C5557DB354E689F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC(=N3)NC(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 9634BDAD7256CFB7_1303459807F46471_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]4C[C@@H]3CC4=O | 7BB6EC24C01EF2C1_7B0C58AA8CEDE309_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)N4CCCC4 | 1444C6A1273F4C39_CEE960B9F53EE9B3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4C(=C3)N=C[NH]4 | FDA2710CB995DD70_37692BB17976F4D9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CCN3)C4CC4)=O | 541AE8CF9A3ECA50_532D4AB8E18151B0_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]4C[C]3(C[CH](OC)C3)C4)=O | 77C12600A22CCC91_150F6B7B46928FCA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CCC3=CC=CC=C3)=O | 730DB99FF2A7BDCF_CD316249FF8AA24D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N](=O)=O)N(C)C)=O | 3C7110FA5D3C09F4_8B1FD7106E1F7BEC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(OC3=CC=C(C=C3)F)S4 | 3392A816CCAA9F9A_3A819E159FA1FB95_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC(=O)NN=C3CCCC3 | 5545A5B7A4926C70_2D094C3BF7B1EBF9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC#N)=O | 6043CE34E6C854FC_3E120DD0657553EE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNCC3)=C)=O | 54E5D3C7EB45BEDD_856E57922CA6419C_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CN=CNC3=O | C8763D375FE66E00_A82818AD044B652F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CN4CCN3CC4 | FB048D9ECE6627B9_D422F9F1D2C035CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3N=C[NH]C3=C4)[N](=O)=O | 88EDE9935960E47C_ECD0A7CEB6F862E1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CNC3)N=[N]#N)=O | 537DEA85F3EF3D60_4E8D2A3890C6AE88_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3C=CC=C4)OC(C)=O)=O | 5BA1EB0BA0EC1901_6C750F1599C675B7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)ON)=O | CFD911AA1D50CC46_B2432E501E950082_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCC[C@H](C(OCC)=O)C3)=O | 6977EBC2FA3F2773_19C0FEC92EF91CAB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H]4CNC[C@H](C3)C4)=O | A7755F004423CC41_DED4E5C7FE5B8143_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=CC=N[N]3C4 | ACBD32F56231B036_AD73FC9F75B02434_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 6F9922B3FE74F2B6_7C84F6B8CDB215DD_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)CSC3)=O | 11C6B79045109F61_7F694A9961ABD8F6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)N=N3)=O | 1EFAE3A5F01E9894_3622C70808962FA4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC4=C3C=CC=C4)=O | 15E2D759CEB09918_F079845B3F2CFCB5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]35C[C@H]3[C@@H]4CC[C@@H](N4)C5)=O | 5F79484AA16CB12B_0F379D086E7BD978_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OCC)=O)[NH]C=C3C)=O | 609025C599059150_EE4DC1E568EFA6DA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]5C3=C(C4(NCC3)CCOCC4)N=C5)=O | BFE4872BCFC59C4D_BA2F86398646EC18_6038_DP | 31 |
CC1=CC(=CC=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 | 17D2DE6E7A5BA521_BE81B717C3C85983_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CC)C)=O | C4E2D71208976A60_6EFC11808EAE7E4C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)Br)F | 6B7126942DBFA22D_E5738F97D34F923E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C3C=CC=CC3=C4C)=O | E664D273CD244665_AD0A7B1DEA95C409_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=NN=C3C=N4 | AD2C31480B7F223A_443A4E7161FF40E1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCSC4 | B887D85E14749771_BB3C43D3C69110AB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](CCC4=O)(=O)=O | 11005BA962DBE285_3A8EC455AE5EB91F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC(C)(C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | E36CCB481452D8DA_E70FFC5B8F50C222_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC(C)(C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 1CE7B7EDBE9BF04B_4747B0524A72CA55_6038_UN | 40 |
CC1=CC(=CC=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 | 3A3800DAEADB9FD4_6D63B3961EF01D9F_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C[N]3C)=O | 1057E6505205B884_B760C2F9AFA516B0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCN(CC3)C4=CC=NC=C4 | 2663702532F87B5E_17C3E4D852877CC6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=N[N]3CC)=O | 348BFDEA75F1EC4B_FF9B69AC551FBD1F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC4CC3C=C4)C#N | E7BAC7CC46A0658A_E568633E79430273_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NC(N)=O)(=O)=O)=O | EC0C1645067F1D64_31948C95E1991DB4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3CNCC4)=O | 8389700761F684C5_5BD14BE7A8AE2997_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C[N]4C)=O | AF5670ABE993FF6A_301A86BA899B0F79_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)OC3)=O | 23A601A2232D0856_43027F4DF5477646_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=N3)C#N | 63C9820CB7C09642_D2B65D4C7BC07461_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3CC3C4 | D65EDB4F9253020A_43C1036F955496C6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC=CC4=C3C=CC=C4 | CC62E03F414D9EBA_548CBDA8FA346EF0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(OC3)CCC4)=O | 466E7F8E7F89DDFB_63721B25926CB4DB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)ON)=O | 525F8BA27AF214F2_1DD7E6694F0F815B_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCOC3 | 2864EF810DBABA88_999E4C99AAEA9776_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCC4(CC3)OCCO4 | 68C1385C0F529372_469BB1943D526DEF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CF)=O | 75A1D73F3E9492DD_DC0C296CB2F7F983_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C[C@@H]3CCCN3)N=N4)=O | D94714E98292459A_146D346AE7F756AA_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](C(O)=O)C3)=O | B41D09802C64C071_6E2BDD3145183D3C_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC=CC3 | 29E7DD16B872C548_58AE718C7ED1CFAB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=N[NH]3)C4CCC4 | B1868A2420C0692A_7D0F09FDC97DB715_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(CC3)=O)C4CC4 | 8F2694078B67A4D1_147D2C4FBEE3B3C3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C=N3)C=N4)=O | 98D6CA54795F6F1B_9F7A488304EE4EE1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC=C3)N=[N]#N | 3EA06A4E7692E3E6_CA2C6530C393EB33_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C)(OC3)C4)=O | D6BEBAC20950301D_D9675B5A96B211B4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3CNC3)N=N4)=O | BECA1B856EC1988D_01687525F762C0B6_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)N3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | D958A5DB936A4531_7AB420A09495681A_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](N=C3C)C4=C[N](N=C4)C)=O | 7DE774B60A0C29DA_9E2432AD3AB2C2DB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOC(=O)CC3 | 142232766BB51443_FC2474FD2759271E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)OC)=O | 75860540F2B28414_11F2897891CBBD18_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=N[NH]3)=O | A5CE504875BB3818_55146135F80EEDC0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C(=NN=C3C=C4)C5=CC=CC=C5 | 3DCCF7D64AAA0898_98DA7FCF5FE4C86E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CN3)CCC4)=O | 56502EFE8AAB3DA2_61FEE0BF65CD9908_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CCCC)C)=O | 78C0A3050A1621AF_488B33A9463BD6F8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCCN(C)C)=O | 03A519C412C90166_F251A8F01BE7F142_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)N4CCCCC4)=O | 677B0CAB4F16039D_4BF5D1CB5B0B7EDA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C4=C(C3)C=CC=C4)=O)=O | B51EB82B876C11E3_8E78EE0798F54ECB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)ON)=O | 525F8BA27AF214F2_1EB6D9BA25B05770_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H]3CC[C@H]3CN4)=O | FAD44AA0AC1AFC32_C6A8DDAD2C41E214_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNCC=C)=O | 1423E769D6E53E25_13AED5743CB0BC9C_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC=CCC)=O | 2FFCB7CD08C49BB2_2D51651E3E80B629_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4CCCCC34)=O | FB8249F0E2D2C62C_A3026ACA02186749_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CCC3=CC=CC=C3)=O | F42D3739ECD1BA7A_9D44C14D69E9CF18_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CC3C)=O | 36C1D7A7C647807C_E0C12739D3E66F82_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C(C)C)F)=O | 1D17D0C2D242253A_4EB9F2DF7B044CBB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCCC4=O | BF2E988BD45E4F77_A254DBD5E10F59AF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(NCCC3)C=C4)=O | C043C0473BFB9075_F2348FEFBB465B94_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)N)=O | 0E7E09662619FF86_0505CE525E3532B3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)N=N3)S4)=O | 40AD4CB80C82A607_5D315A9F562C34EE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NC(O[C@@H]3C)(C)C)=O | 770DF21BB2B9859E_CE1AA727C79FF436_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOCCC)=O | BBCB322B808AB987_E93FAE6FF9E064B3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[CH]4C[C]3(C[CH2]C3)C4 | 9F4E3E567A8009C4_8AFEB4683AB34152_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C4CCNCC4)=O | FDB98538320EADD5_6CFFA9E60EA41C7D_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CO3)[S](C)(=O)=O)=O | BD3F5DE722FC41CB_51057018131572C9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NC=C3)N)=O | 4AEF57851468D028_4930DACD84FF3B7B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC5CC(C)(C3)CC(C4)(C5)C6=CC=CC=C6)=O | DC6DC5655712E06D_C7B159530D3E7D2E_6038_UN | 33 |
CC1=CC(=CC=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 | 06F9A6AC6F6E7FEB_819E82913A89DBB2_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)ON)=O | 3A644D4605EEE863_D4B2888581114652_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC(CN3C(=O)C=CC3=O)CC4 | 25ED29B41BA17B6C_96A2A0A40F9D1C49_6038_UN | 30 |
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