smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC4CCCC5 | 1AC1221540CB5919_C46528C4AA86E224_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC5CCC(C4)N5 | 1A84B228868A0081_C563A0BB1221A406_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4SCCNC4 | 01DD66E013D8BEC8_9552EEA4F15F89C0_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C=C4)F)Br | D28313B2C8AE2409_A1DCDECB0558BBD3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C=C(CN)C(NC4=O)=O | 44BECFC6ABA68042_6522E922A2C0AEEA_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNCC[C@H]4C5=CC=CC=C5 | 341334AD718019FA_225D3EC34310A3ED_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCOC4=C(C)C=CC(=C4)N | C6A379DE6A4B986F_FC4D28B998DE8C46_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCCCCCC4 | BEBEDED4C7243641_BF7F1949A2505679_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)C(F)F | D543933FD9550C22_E5BBF3B615CA00A2_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C(C)(C)C)O4 | 5A56EF74A3C92522_21A14DA4ED4536D7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC5=C4CC(C)(C)CC5 | 3596CDB9B27A4203_72404A00BC40E918_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C(C=C4)C=CC(=C5)Cl | EDA1350175698E5C_359C8EF667731537_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(C)S4)OCC5=CC=CC=C5 | 893707C991977093_926E78E3BB0A7644_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCCNC4 | 8B844902D73289A6_EE77429B65467ECB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CC4)CC5 | D2DC99454D1E1D16_3AD1F9F63A33D8E9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](CC)NCC4=CC=CC=C4 | B56BF489D3072976_9D3395649BCBE9B3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CC4CO4)CCOCC5 | 7D07D8171FD7B9B7_CB205F1C8597C6CD_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCSCC4 | 8CA67010EC5E96A7_FCDBDB98AB695EBA_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)C=NC=C5 | DB9526F6DE84A7FB_A10253D52FF18F34_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=CC=CC=C4 | 2A07A750055ED08E_24D10EE86C39E380_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5CN4CCC[C@H]4CN5 | B758DC417B85A9DC_94A5220BF9D85025_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C[N]5C=CC6=C5C=C(C=C6)[N](=O)=O | E3723B480C62F25A_E843BFDDBDFA4D08_6031_UN | 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CC(=C4)C | 48F89ADB05256C8B_FAD3E0427434BF27_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC(=CC=C4)F | C4B0285DFCB144D2_137C8297C2D1D926_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC5=C4CCCC5=O | DB1B23FF1C5FAC44_397E21ECC8951240_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(SC)C(=C4)F)F | BCCDC8CCDD522041_C61C0FDBEDE7FFCD_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CC4 | DE77CFDA587F4159_45282793EAE0D8B7_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCNC4)N | D1CCD92A4A0BBD15_542466FAD98B7023_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=NS4)Br | 3B8F5D3AE50363D2_856EEDA703D5BC8F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN4CC | B3580B24895241CC_10232ECE1F474E76_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(C4(C)C)CC5 | 517DDBA149CAED54_6B620CAD6E0E6C18_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)Br)OC5=CC(=C(C=C5)Cl)Cl | B3907B955649E832_6A9AA2EB2D24F519_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C(NC(C(=C4C)C#N)=O)=O | 25BF384056B8A017_A5742F85E0CD8308_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]([C@@H]4[C@H](N)COC4)N=N5 | 060DFF8B6C952C81_12C74D22BF4DB18C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCOCC=C | C49F7D5ED74AD789_9FD3E69C268569F8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4[S](CCNC4)(=O)=O | 1419DCA0D859A269_572D4A05EE6660C1_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45C[C@H]4CCC5 | 1817AA1B2BD87F28_5595C1A1FA13F449_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CCC | 72D80163D03DBB85_3E0C29FEED1A74B1_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCO[Si](C(C)(C)C)(C)C | A2760461C09FC07C_A4336BDA4F97A16B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC)C4=C(C=CC=C4)C | E1CDAD24BBFCB3FA_90B1C523522D23A5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=NS4 | 714408450B606276_2D67E096C62DDDC0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCBr | E1E6B27F89634FF9_699EF94B18969BE7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4COC(C)(C)O4 | AC54CF68FB69E424_F0354C14C1CFB35D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N](CC4CCCO4)N=N5 | A64318273795ABB7_50C600F7D0995EC8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C4=CC=CC(=C4CC5)OC)N | D8127B2E14684302_64A9C64724A27B39_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)C4=CC=C(C=C4)Br | EFA9B808A7C71897_41F7901F3FCFC701_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4NCCC4 | 022BD2256D932D8B_B3A13F82A3F2FEAC_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C5OCCO5 | 336BDB982D3FC498_5A76608942B31918_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CCC[C@H]4NCC5 | 4929F0FB2C767758_3B0E3E2827C9FA5B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](C)N4 | 28BFF805A8384787_45C032B4F2241BD0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]46CCC[C@H]4CN(CC5=CC=CC=C5)C6 | C7ECD3BAE75C3937_29A9490AD74814B8_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNCCN4 | 4C9A6C86DA678E6F_14471E41C0303EAC_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](C(OC)=O)O4 | C88044263238EFC6_20EC8560775F5B7B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CC4CO4)CCCC5 | 7EB30AEB2EB3D1D6_046CD0E3C171B962_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC=C(OC)C=C4)(C)N | C969139A6FAD121F_8DA820F113BC7F62_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)[N](=O)=O)Br | 92ABD79BCDE40C34_5127A2F1F21A21F3_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCC4 | 60F5DA4DFB9F04A8_41C5F3F79C711ADF_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC[C@H]4C5=CSC=C5 | 54AFB469065644FC_31CF265A34948166_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C)(C)OC4(C)C | 20526AFAE853A96E_8CF1F8EBFCC67B4F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC[C@H]4C | A2576DA526F2F621_2F383D864BE21095_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H](CN)CCC4 | 45D9877EC9EB0205_1A94C695A489C615_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)[NH]C=C5 | 628387A75003678E_8CE94427213104E5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC=CC=C | 2EA77717F32C3A88_47D7F0A9729C8D48_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)C4=CC=C(C=C4)Br | EFA9B808A7C71897_79A208CF09A2FC8E_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC(=C(OC)C=C4)OC)(C)N | 7C83597C77BA44C8_96C7A1297A59785C_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)COCC(C)(C)N4 | 87911514D6301BFE_408FD8BDE261A593_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=COC=C4 | D76D06CD437B31BA_9FD431A96590A5D1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN[S](N)(=O)=O | 19F1125F3588BBEC_B2DF61DB5D7AC5B5_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC5=C4C=CC(=C5)Cl | 6142BAC1A82264EF_91F9DDB3D396F606_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](C(C)(C)C)O4 | B8195028DD9B6B24_323B5911418B163D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(ON)C4CCCC4 | 206411873A148BDD_002196CAD0F7E527_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CC4 | 16AC1AD3D91DF59A_2AB4C56BA1FCD46C_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4N(C)C(CCC4)=O | 0A0093EC630B6E90_B8C57CA48937064C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C([NH]4)C)C(OC)=O | D8EEA6D3020B0C40_80CFA555C0BF1126_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC(F)(F)F | E0E849559B4C180F_AFCD9A0C20BF4391_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5CCN(C(C)C4=CC=C(C=C4)Br)CC5 | CEB8D0B924B1A77D_8E5697D7372A0AC8_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H](OC)C4 | 01FC1459A244B9D3_DE6DD9F3B8FC1B97_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(=C4)C)C | 194E0B295682552B_1B040DB4DA79CFEB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC(=CC(=C4)Cl)Cl | 82A444014AFA8163_029E1199165A126F_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN(C)C)COCCN4 | 8730DC81121272D8_51D8B198D7854F07_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=NC=C(C)C=C4 | 70B2003EBDF5A26D_496701D846D93484_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(N)(C4)C5 | 4F9C5A3B0D847F63_18EABF576A5FA5C5_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCC5CC45 | D2BA597D98D1F059_8B738CF2529250DD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC45CCC5 | 0F1706F4A62DBABC_9F773F076B0E2E86_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4OCCO4 | 9EF37A049DA917F5_E6882C23FA5D70AD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN[S](N)(=O)=O | 895129690AEE8C5D_798293DA563A0463_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(N(C)C)O4)C#N | A601D039C4CA5142_834FD532D0648ADC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(C[C@H]4[S](C)(=O)=O)C#N | C4B3B690F4B06EC7_AB7D84487BA31118_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)Br)Cl | A299712A2A46D68D_5F083BAB62A3F45D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=N[N]4C5=CC=CC=C5 | 128D2996AC8DF81F_986BB354E3FBF425_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)C4=CC=C(C=C4)Br | F259A3B846B073E8_81ED344D945373AD_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=NC=CC=C4 | B7E4C1C62B12C2B1_3ECA725D5451A403_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC(C)=C)N | 28FBC7826FCD62D4_B68DDB809D8F04EB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=N[N]4C | A35C9DC63A2610E8_2B942A62517FF278_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(NC)=O | 44D2EC0607EC3DB2_63CCCAD672CFE452_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)CCN | 6DAE8199A2732140_D1E4355CF67F9DAC_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC45CCOC5 | 2A0867B76AC7A5EE_4C4DC54173F8FEA4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C5=C([C@H](N)C4)C=CC=C5 | 6ED2139F97858BF6_86A404CCFA786B4F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC=C)CCCCC4 | 6A12C4CF47F4B71E_CC3FB14AB88A6590_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4CCCO4 | 194F72DD42F231EB_3EAA870751C4BCEB_6031_UN | 28 |
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