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]3CN(C[C@H]3C(C)C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 2FDFADFB0A1392A5_76B1E57FFF78FA0A_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCN[S]4(=O)=O | C1DDA3F126FAA2A2_803729DDB0314854_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=CC(=N3)C4CC4)=O | 4FDA641528EE6008_60898A868E9C616B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)COCC4CC4 | 72064A0E2322E335_7B16708764AD5893_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](C)C=C3)=O | 270D892EE808599E_5AB94F2B5C0D74CD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3NCCNC3)=O | 68EC3D53FDE0D4B5_93C136DF1444D2FD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F | B5E8E374C0D85B27_D2D234A2C2753862_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NO[C@H]4[C@@H]3CCC4 | A76B73DBD7D944F4_11B02D68414F1D6C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)CCOCC)=O | 4977BB1849CE25CB_B622472D07E300E6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H]([S](C)(=N)=O)C3)=O | F82E881C817C31E8_B77411FD81221090_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN3CCSC(C)(C3)C)=O | C8FB66A897D7D500_57601F01E3742946_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)[C@@H]4CC[C@H]3N4)=O | EE803CB991FF6B56_CC4BE46A2B61D418_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3CCNC4)=O | 949C7C7B92466FA8_DF09F3C14564B7D3_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3C(C)=O)C)=O | 0814F1B063962A78_5586C80894099463_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](CC)N=N3)=O | 699298B677878D3F_0494C1AAFFC61ACF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C=C(C=C4)F)F | B222B0DDDA9DD693_0491128A35D2B495_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]4C3=NC=C4C)=O | E5D5529B31E1CB40_36E7396AF9EC5C4F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@@H]3CC[C@@H](N3)C4)=O | ACD50B77EC084722_AEB101E4409CAEE7_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C)C)=O | 865913D2C4990DC0_98B613816BC621DE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)C3=CC=CC=C3)=O | AF931E7463D9BE97_B1E9A9A1B7AC799D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N](=O)=O)C#N | 61E5881DA7E0E4FE_ACCDFBD32F2DD017_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=N[NH]3)C4=CC=NC=C4 | B0934C7548B74D6D_A7B09E0D2644548D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CCNCC3)=O | 34248E18B105B190_80E10AD9393AD629_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)[N]4N=CC=C4 | 549713F3CF2739FD_0AC1D5CA2A21708F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(C3)[N]4C=NN=C4 | B6A6551FC467AC2E_2AB697A2D55775CD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC[Si](C)(C)C3)=O | AD46BA858B12D0FB_C8D1C5716B517D4B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COC)OC3=CC(=CC(=C3)F)F)=O | F3749A9264427071_BD2D8B8E9F6D9559_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]C=C3)C4=CC=CC=C4 | 4D42A22CEE050154_C5ECCC79B388589A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)C4=CC=CC=C4 | BD00411378212CAD_ACEAF848D673E3AE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3=C[N](C)N=C3)=O | 02F77B82AA061866_54357CCC16FBAD4E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4[N]3CCNC45COC5)=O | 2BEC93D7ECC6C815_D8F4481102820F41_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCC(C)(C)OC3)=O | DACB96DA30387975_E1AF02097EF51187_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C(=N3)C)C)N4C[C@H](N(C)C)CC4)=O | EA32BE346F9925CF_7A18D730DAEE7725_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4=CC=NC=C4 | E9C27E11ACA33C15_E2CFD1641BD8DECD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=N[N]3C)C4=CC=CC=C4)C#N)=O | 36B5B43DDA9EFDDC_01F267789EB586E9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=C(C=C3)C#N)F)=O | 79F8C6F102495266_6A955A0D78F15425_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)CNCCC4)=O | 8B7905824A3C4DD2_F948DFA58F37ABBF_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[C@@H]4CC[C@H](C3)C4=O | CAF6070A748BF7DB_FAB0FFD1B1EE3ED7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(O3)C4CC4 | E39A1E40FBFA61FA_9150F0CC6B1A6575_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CCSCC3=C4 | 3AE6D83E76CD3E4D_0AA5CF924C199390_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC(=O)C4CC4 | E10C905959F156C4_37D2E347BEDF915B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CS3)C)[NH]4)=O | 3D987D7939B6DCB4_C9415B15CF3CC6C2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CCCC3)=O | 0A93B173003FB0EE_417EBAFCF272F1EC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C(C)(COC3)C)CC4=CC=CC=C4)=O | 39954A5398DAD9EA_71B5ECADDD6B24B6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCOC3=O | AB59AE1436AC01C8_591C3C305CF12DD0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3CC3)=O | B6B6E9AF3FC73499_9C6686730E30DCBF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C[NH]C4=C3C=CC=C4 | B6C2F2D037F61696_12B700C88F409CC7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCN3C(C=C4)=O | 7088B3F893898CB2_8965ED7E01365FA9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4C(=CC=C[N]34)F | D6CCB94D873EE989_D9560434EBDB9A1E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC3C(O)=O)CC4=CC=CC=C4)=O | DDD444E1CA5CB9B5_4B88FDE30AD4E426_6038_DP | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]4[C@H]3CC[C@H](C3)N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | F17322F10B97B3BA_074A77BCE91BD039_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | A2BAC2BCE9449779_C5E2CF23A17DFA5F_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4C[C@H](C3)N(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B089B2883896C34E_2BCBD4C333B78C15_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCCC4)=O | D37B0BC9CB1D1878_C382E53939861160_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C(C=CC=C3)F)=O | AFA2F01104C260AB_647BBA9979343603_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[S](=O)(=O)N3 | 6FCD2002844968DC_D522032500CC9F95_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@@H]3C(=O)N4CCCC4 | 78778D9885B12CC4_4E6C1FCDF812A791_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN3CCN(C)CC3)(C)C)=O | 2FC12B5E23649F7A_7731FCB642BD1232_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)(C)F)=O | 3B66FA358C4048B6_E18D44DCECCFF6F6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=CC=C3C)=O | 03C975D679196AF3_F30F433A3E8C2361_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3CCN(C)CC3)C4)=O | 2E7B60A3D5BFD9BF_480121D31F451DA1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=C[S](=O)(=O)C=C3 | 687C5B828E56E26F_5E4B1A701FCE3E07_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=N[N]3C)C4=CC=CC=C4)=O | 5F48CBF2794D0C57_2600719145A7A0DB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=N[NH]C=N4 | AC3D42AECF5E719C_DF12CA9AB5A162DB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](CN3)[S](=O)(=O)C)=O | F7281C7F2F49A405_560C23E201E9EDBF_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CC(C(C)C)C)C)=O | 77D3F49056688CA1_C00780D5B8A475C9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNCC3)CN4)=O | 12A02273EE928F14_6AA35CA6FDC19049_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4=CC=C(C=C4)F | 04D4FBC719C588F2_C82A855368672836_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CS3)C(C)(C)C)=O | 3BA5D69B979132CB_1F2E39EAB54BD6E9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C)N)=O | 47B3748567C34D30_C8D8F26860FAB711_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C4=CC=C(OC)C=C4)=O | B20435D4EAF1000A_9B312CBEDDA55F45_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@@]3(F)CN(C4)C(=O)OCC5=CC=CC=C5 | D5C8C0F8745AC2C8_F8F89556B72BDC8D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)Br)Cl | BD61E6616E3BBBA7_AE10DBE4CCAA1E56_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)C34CCC4 | 4DFBB9BAF66AE440_88998B2517AAC1D5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N](N=C3)CC4=CC=CC=C4 | 38B7271B511F85C0_661746A74C3C4474_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC=NC=C3 | C405890961A80A89_16E1B8B269DCE921_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3OC4=O)OCC)=O | DD12FA9299CCC1E7_A4B6C2980BA29E31_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OC)C=C3OC)=O | C945DAB509373CC1_D90341D4DA7661B8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([NH]C(=C3CC)C(OCC)=O)C)=O | 8D5DF7968D2B5082_F8837C9FF9C2DD6B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(F)(C3)C4=CC=C(C=C4)F | 02FC37C6F57381C1_8729D58681861AE6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(CC)=O)=O | 02F0570F875865B8_3F707F8AC3B2E42A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C[N](C)N=C3C4)=O | 6CAA4B19697F7A51_011577337E9E82C8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCC(C)(C)CC3)=O | 35EA2352D97CC664_C854E85E7DC720BB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=O)N(C(=C3)C)C)=O | E107E071EF5083B1_0FF96E78F6D7D3BE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=CC(=CC=C3)F)=O | 1B877BDACFBAA033_A74C94C23002FD04_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCNCC3)=O | 46B13D75D9A613D7_6906C5FE38329AD3_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)NC(=O)CC4 | 5F3EA6826144DE80_6EAEBA13639AE291_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSCCC)=O | 79E91C92093B24AC_E078BED4E5D7D9F3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3CCN(C)CC3)CC4)=O | 896BD72C4073173A_74D42BC3E0DDA66F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C)=O | F084C596DFE8F7BF_8979EE67AD7206E1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OC)C=C3)CC4)=O | CBE5D95834147D50_B7FACF475EDF02AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C=C3C4=CC=CC=C4 | DEC83E48DC2454EB_659B4CCFAB1DEA25_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C(C)C)C4=CC=CC=C4)=O | 8879983C639CEA21_B1DA56E083F4E2A7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C=CCN3)=O | 8DE1D4C05D3E0907_01FDB47AF7C7AB2B_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCCC3)CC4 | 273D567066207955_D50729C0809EE874_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C(=NO3)C)C=C4)=O | 73E05921BFA3E06F_613584247CCADF36_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)OC3=O)=O | 484B7AA4FFB4E2AB_E7F8BB11C1EB55EA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCC3=CC=CC=C3 | A7907C5ABE6F7CA1_37926EA3D1463C7D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C[NH]C=C3[S]4(=O)=O | C701A6410AE386D2_F73C76BF3E4AC03E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[CH]=[C]=[CH2])=O | D7102F824C5CEB04_A8D55067826825E2_6038_UN | 21 |
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