smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCCC)N=C3)CC)=O | 7A4F79E9BC0574A1_4CB9053657EACC60_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)C4=COC=C4 | 7D3712886CF7F675_D4841B8E6C6DADE3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCOCC3C)=O | 208C06A332404CBF_AAD9ACC2A472C42C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3=NOC(=N3)C)N=N4)=O | EC976ECC9976E0F9_4B072F0180D93492_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CNC3)N4CCNCC4)=O | 6A1D9B9AABE0D69E_6CB761DB55563AB1_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3OCC(C)(C)C3=CC=C4)=O | 20A42B21076AABC4_21D5DD19CE8B187F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C(C=C3F)F)F | BA313E67F6A3668C_BF433F0F78E10404_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCN(C)C)N=C3)C4=CC=CC=C4)=O | 096926D3A7083145_4A2A0C48653D3CAB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OCCOC)C=C3)=O | 6449575CA59F6EFF_D6A075EF9B5E2803_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=CN=C3 | 85F95B3198E7CAC3_0ADFFDD2FA601DA6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=C(C=CC=C4)F)=O | 726983F82E4C0E85_6152BE0E973D213A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)OC(=N4)C)=O | DBFFA56135F82B50_D9C92BF1040A9A01_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4=C(C=C(C=C4)F)F | 8BF2287DA579406C_EBE4477FDAB135AE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=N[N]3C(C)C)=O | 3184A090953377B1_AFB77E85B8A87D38_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C4C(=CC=N3)C=CC=C4 | A6239AD6F60A7A8C_F441A0C0C3984287_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C([N](C)N=C3)C=C4)=O | BF7E90CF70E6AB28_736542C6A4AB4D76_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C=CC3=CC=CC(=C3)OC)=O)=O | 6DF4B1401AA5498C_DBFA513C0732CBE0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC4=C3[NH]C5=C4C=CC=C5 | 8A1B3D6A619E7819_B9593C6E593812B7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)[N](CC4=CC=CC=C4)C=C5 | 3A170231E07137D9_4E7129B1F378081F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(N(C)C)=O)CC3)=O | F76D9FB06345899A_7B31BF3252E80138_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC[N]3C=NN=N3 | 56D9DFA06FF44D9E_FADB02817DD80794_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3C4=C(C=CC=C4)F | EE62FF66695EE534_03A2866BCDA1468A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C#C | A1575557CFC172D5_002374D0A895020B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCN3C(=O)OCC4=CC=CC=C4 | 6A9754CF55EBB86F_EAC39F34BF1815E7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=N[N]3C)=O | 79525FF1EC75E481_6912204CB9C3BCC9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CC4)=O | 7371CD25BFBE937F_175D2FF600F8B279_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)C=C3C)OC4CCC4)=O | 9AE19CD302CDFC95_E5C829C05DD38722_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4=C(C=CC=C4)F | 3C221E138C1C5DAF_A3CBCF9A4A60D533_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C(=CC=C4)Cl)F | 03405C64E9A82345_570093B32FD7476B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC=C(OCC)C=C3)S4)CC)=O | 74B1720DBAEC14C2_097AECC2A7227412_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N4CC3=C(C=CC=C3)C4=O)=O | BC464DEB362AFC18_44A954A46A2D36FB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4(CC)CC(=O)C3=C(C=CC=C3)C4)=O | A9B4405D4168BB23_01CAE330428FC1E6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)Br)F | 417E44E22FA7FA4D_DFDED24DE18C6212_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CC3)=O | 5AAF6907B2DE86E8_955B6608382C7B86_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)OCC4CCCO4 | BF068210365311E0_5A14E74148631F3D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3=C(C=CC=C3)F)C(=O)C4 | AE2183C4E16AEDB9_477E3ECC252FDE47_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC4=C3C=C(C=C4)F | 22A400A7CE7711D1_D25F1306E040F054_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CC=C(C=C4)C)=O | 37B7045DEBDEFA0B_315722F6C3CEFD13_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C(S4)[N]5C=CC=C5 | D244F5E5DF39CB13_644485E9357930B1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)[N]4C=NN=N4 | E54AFBC604F2D038_70CB74E356638AA2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4(C[N]3C=NN=N3)CCCCC4 | 4F05D3C2E584AC87_49AC3A569BF04D30_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCNCC3)=O | 0F47551EAAC52FE2_1AE759F31EA2F867_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCCC4 | E8079497E8EC494C_2D0F62BF46A3BDAE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(C)C(=O)C)C=C3)=O | 3AEAB08012102BDE_82EDED8A463E7CD6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)O3)=O | 114740D1AF31D7EC_19A39F806389EA65_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC=N3)=O | 8AC86553FCED895D_CA8DB50383C9659B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C)C=N4)=O | A8C516876A4D8A41_494E79756C62FA36_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N3CCN([S](C)(=O)=O)CC3)=O)=O | 07F9F10999D176C1_C74C53D0728CF0C3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)[S](N(C)C)(=O)=O)=O | 2A2D33CA1B0F4964_F712663AD697A8AC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4CC3=C(C=CC=C3)C4=O | 7C68C11EB9E9EC1A_B20EC7F24CEAD90E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CC3=CC=CC=C3)SC(=N4)C)=O | 11AE4160E92EB77C_E8C39D754713774B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=N3)N)C4=CC=CC=C4)=O | C45A024A26BE329A_F78D4232AD4A50D0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N(C)C3=NN=N[N]3C4)C)=O | B26046EAD7391CC0_7F5C8CDAF7D143CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[NH]C=N3)=O | 62D0B6484CB1DB78_02468097DBCD2797_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC=CC=C3)=O | CDB1F5502A582A5A_F77B849957F8DDFC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)[N]4C=CC=C4 | D7A6F0FD7BA43DB1_626ED83846A29771_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4=NC=CC=C4 | 26346EFBD9B254CE_908C8EA72E5095BC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C(=C3)C4=CC=NC=C4 | E8412846D2B4FF79_CAE5A65C45E7279D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C(OC)=O)=O | 0AE026C9F6BDE70E_1CCA13D96932F56E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=N3)C)C4=CC=C(C=C4)F)=O | 63EB619EBEA51756_D68E3B782D5BC1E7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)OCCCO4 | B11C066E6B54C9E2_E49B76BD0C4D8581_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCOCC3)=O | 2D80D1BAD69A0010_98A85084F07261F5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NC=C3)N)=O | 4AEF57851468D028_35FEA0896B82272B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3OC)[N](=O)=O)=O | AC3FD3AA50BB59CE_33397A36263D8855_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)C4CCCC4)F | F200E40E068CD168_452279A3CA727BF5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C4=C3C=C(C=C4)F)=O | EED578D0E9043006_44985BEA72B4B264_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3C=CC=CC3=N4)N(C)C)=O | F93CD15D3C6C1374_A6F942B39BE8AFD0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=N[N]3C)C4=CC=CC=C4)=O | 497676C59B7E3BDB_A6839453232EF7F9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(C3)=O)C4=C[N](N=C4)C)=O | 274EC93A62D06DC4_2363353BEE80F134_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3[N](=O)=O)OC)=O | 4F9A3C85E31C3701_8235AF15BB8A9EA1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CS3 | 07DBB44547F9E346_22301BE6E2D4729D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=N3)F)F | 936CA58AC0205F5D_5A0262C4FABBADAB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CCCN3)(C)C)=O | 493F8321641E9A30_6898689DAF330B5D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(C)C(CC3)=O)=O | 0F6947096A559F4F_51EFCB3178FE4286_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D5ED9F3330E243FF_9A44D46B22FCB89B_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](C)=O)C=C3)=O | DCAEB7F615B387AD_4FAF4B00A334DAA9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)OC=C3)=O | 4B252B95F982DB68_5D4ED298CE529C40_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CC3CCCCC3 | D09C39B5917EA8A9_8F840C525E547FDB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)C)C=NC=C3)=O | ED6EC0502403C69A_5D93FB960A7E9E3D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)CCCC4 | 5E16C13E3447A521_C21FB4DB9AF25B2A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](C)(=O)=O)CCC3)=O | FFE8B16E213B76B1_D8DDA1C459AB3CA5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](CCOC)C=C3)C=C4)=O | C40B19CA7E690A47_45F5FE7681370A25_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C[N]3C(C)C)C=C4)=O | FFD57DCF50B94912_44633E130EF40160_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C=C[N]4CCOC)=O | 549B69385E1672B9_930E1C8FB53D51A8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=NN=N3 | BC152348A92FDF6D_8BBB4AD66E32CAA2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(CC#N)C3=CC=CC=C3 | BE55BAFD549BFE22_C92BFDD165059D1E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCC(C)CC3)=O | 7EA7D3A90645818B_5213831459BF769E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3OC(C)C)[N](=O)=O)=O | 1332B05BF8A82224_2DB0B03B6F2A11DB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)OC)=O | E2D205FF69B0A265_20837DF94DC11AA6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)OCCC4CC4 | DA705D10C98486CF_B1DF95F9E46FF960_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(N(C)C)C3)=O | FEE4C5CF08DC8E24_052DD9731B543261_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C=C[N]4C(C)C)=O | 6718CCA424FD6900_46EA20D03E82D70E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)[N]3C=NN=N3)=O | 8127AA57050033C4_5F7F187FDB268B84_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3SC)=O | AB7B73819A4D65F0_1DBCA655D712EFD4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3CC)=O | 839DB44387525C0E_09189F1798E4F081_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C=CC(=C4)F | 5E2B6BDFC53E496B_CCFAE412387D9D71_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC(=C(C=C4)Cl)Cl)=O | 5E910468F8223B78_BDCB8D2C900EBE76_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C#N)=O | BF9701B015B75CB6_1D210FB446A92F79_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)(C)C#N)C=C3)=O | 0682EE030F3E2574_A7C79FDD9D0FEB93_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC4=C(C=C3)C=CC=C4)=O | 3ADD9B66F82E966E_55D2C2553877AB36_6038_UN | 28 |
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