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)OCCOCCC4CC4 | 7A030E107773BB79_A787CA5F04D85CA6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC(=O)O4 | 07BD1BD0FFFE74E9_67BAEA2B6ECEEF0C_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC3=C([N]2C)C=CC=C3 | B81507EA74E3BD79_36A4BDD5FBFAE645_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC=C | 994F093A73582C26_111F6F98464F4A4E_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)[N]3C=CC=N3 | B9376958C1F82510_B09BA776C681793C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=C2)O3 | 85E26F3A2E8E39AF_C4A900C3480E014D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=N[N]3C(=N2)N=C(C)C=C3C | 98B48A41793C0644_EF65D91F465A096B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C3=C(S2)C=CC=C3)Cl | 4D5AEDEB485D6CAC_CE5E15DB6CD92A35_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(C)C | 27E93A40624ADD90_F15BE1241AE874DB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)C(F)(F)F | 850A30F0E4105C0F_50585CF3315D6E68_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC=C2)C(F)(F)F | 1CBB4B2B85E0F27C_9B8ED26AC3D8D795_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=N[NH]C(=C2C#N)N | E1098B4FC99AF93D_D15383A5279747C7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2 | 2DC6A2D941D3E4C3_882AC724C5963166_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC=C2 | 36344E27E7682D8F_B9C8F34CC608DC90_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)=C | E135D4D900B4AB4A_058F017070E701DD_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(C)(C)O2 | C26869A7D4B3FCC3_AC4C139F1A75D726_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCN(C)CC2 | 4EF2A681B8592344_95659CF25489EFBD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN | 7CDA26B38DDA852D_3E8CC5FC82F10B2C_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)C=C(C=C2)Br | 422482A3A2AA77AB_B01F316C909B4AD2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(Cl)N=C(Cl)[N]2C3=CC=CC=C3 | DB549C779730DA20_6A289A1B480ED8D0_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCBr | 4B152D022DEC5549_B573580EAD9DD521_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC | CA22C78E9C9B8A50_0CB0733CE77BD744_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCC | 4E773A010AC63533_BC6068C40DEE1768_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)=O | 8ABF947D02DCE670_9DC1315EA9074ED6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=C(C(N(N=C2)C4=NC3=C(C=CC=C3)[NH]4)=O)Cl | 0816B197789C39AE_626DDE8AC467E756_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOC | 0F58C03B6381BBB5_979A7151204D9148_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)N3C(=NC2=C(C=CC=C2)C3=O)S | 47E3028830B0640E_8029F28478A662C8_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCC2 | 56AA36BA665C2ED3_054F95D28E4AC1CF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC(=CC2=O)CCl | 30EE8BE6D12F90DD_63BEACD42C902A8F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCN2C | 86187F03AB83508D_09DBBBDE071632FA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C3[N]2C=C(C)S3 | ED6C381A2B1EA6E7_23C7435EBE5E8304_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=NC2=C(C=CC=C2)S3 | 1F4495CA7FDF2528_6952018C1063C272_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2=C(C=CC(=C2)Cl)OC(F)F | C979935DC601FA83_0A964BF70D9CF9E4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2 | 0A628F26E6A83640_32FECDF8ACEBDE9A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC(=C(C)C=C3)C)C4=CC=CC=C4 | 8708C14A492CEA95_2E4817C222257D21_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)SC(F)F | B13174E2CE78BD77_8A581E30A962C26D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC2 | E77A5B416C8F14E9_26587D756B430746_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCC2 | 323052CEC5A5A77A_1F5B1C9ED5AA5560_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=CC=C2 | 55DEFB5D66E35D24_1D097D3C2E5805F8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2N | 3D598B9ABBCBBF92_587776F409B9A146_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCl | 829842B6B0E56197_1DB46BEFBB3EC88B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCC2=CC=CC(=N2)C | E7FDEA41500FFCA4_BC183137C43A8EF8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2)N | 124262038D9900F4_51C12849396930EE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2C | 95975196F98EBF32_C1A7DF286FCD633C_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2=CC=CC=C2 | 09A33E7A1AFA63EF_EFDAF080F25EF630_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(=C(N2CCN(C)CC2)C=C3)F | E1544CA125DD318E_F840E9D103AD0AE1_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC=CS3)C4=CC=CC=C4 | 27A127ECA63AD7B4_70D320B3158046DC_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCN4CCN(CN2C(=O)C(=O)C3=C2C=CC=C3)CC4 | C990284770E8DF9D_A75A7D42128381C8_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(C2=C(C=C(C(OC)=O)C=C2)N=C3S)=O | 78BDA9FAE27A0B4F_E000DD3210E104E9_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)C | FBD78719A27B3DE0_EC07E5609CFD7B98_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)N | D3F6019194AE0171_21387A029E3C732F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=CC=C2)[N](=O)=O | 1EB364D88A9BD92A_4A26F2F2739AC065_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=CC=C3 | 613B9D1CE3C06E9E_99350AEC54101AC7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC=C2 | 5B2369579CDED43A_0EE3D2E50EAC05F1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C)C=C2C)C | 76BA8580BC8A0E40_2D7684DC1D1CCC17_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCNC2=O | AB2EF32DCA19D265_806221B0872274EE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C=C2N | BE424D296FF336B0_E9ADA8D452D6987A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(C)C | 0ECBD615B5EEB0DF_9F9CC727A723B49C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2C)[N](=O)=O)Cl)[N](=O)=O | E0980D30F857F527_167CD133C20BD448_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC[N](=O)=O | 8898173E2821CDF0_71B80098305B31BC_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2C(F)F | F0A31B9FC6119912_E1FC6FFD43F3852E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)F | 747CF57756CF0F42_31C19A641A1E3B56_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[NH]C3=C2C=CC=C3 | 7D9BF31855F31300_9FCB34FBD38B6741_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(=C2)Cl)OC(F)F)OC | 8BFCE2F2DC15AB59_EB36E633FD0D3650_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCNCC2 | 7DB453791B5BDA73_9007F254FCE22E51_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C2=CC=C(OC)C=C2)N | 4BB5AAE58B74B399_17307748046C1373_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCC2 | F043EE07B6C52699_6292455989AE9DA9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(C=C2OCOC2=C3)Cl | FC4B1F50071CF616_0DB35BAA06D09422_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2OC(F)F)OCC | C83926BBDF82A9DE_836A43EA8D2012BF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C[NH]N=C2C(F)(F)F | 4B561991B43C2D4A_C274170B323048A5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)[N](=O)=O | 7A0C23BF9DFEEE6F_A416FA14E771152C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=C(C=C2)Br)[NH]3 | 4D1888BA31F260E9_49F269ABB1A08550_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCC | F4A9289781334DDC_67D3084B6E53CBA4_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CO2)C#N | 9069232888324DF1_23F2891C24C700EB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=CO2 | 2314A0EBAF65E65A_B73D6C1D71835771_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(O2)C)C(OC)=O | 371C6085768F7A08_2977D4910262AF64_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C | 0635E798DA2B267D_AC75544C7641F8C6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN | 7CDA26B38DDA852D_2860E8E762FCFC82_6031_DP | 14 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=CC=C2)OCC3=C(C=CC=C3)Cl | 01ED050C042CE3D6_19F0F53CBE40344D_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C([N]2N=C(C)C=C2C)C=C3 | E35DC150EEBA834B_9A88D57E7FEF179B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C(C3=CC=CC(=C3)N)=O | B35FA0AA44BE73CA_1910F825286BD0A1_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C3=NC=C(CN)C=C3 | 20E34E6E4AE4B5D0_FCA2F8196167C189_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=C(C(OCC)=O)C4=C2N=C3C=CC=CC3=N4)N | DC85CB7058BAF703_BF6BE78607A90FE6_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCCSC(N)=N | F55D4ECF68605CB7_77DADEF57964C1C9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)[N](=O)=O | CCDFF5B007717F2E_8FF074505CD13431_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C#N | 5C369FC992FDC5A1_379F8E4A4D40F97B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)F | ED5773370A38B7F0_19917193AF69D17C_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Br)F | 712B8E5781D6318D_E42B2BEF8EF31BC2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C[NH]2 | 7E8FF4AF2103BFD9_710C6D3BADEFAA32_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CCCN | 807A785CA98565A3_18AB72AAA32DC52E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCOC2 | B25E95D26073CE43_B0758C67464993BA_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)C3=CC=CC=C3)C | 1E2CB8B7A31F5CC4_614A06DF5D5DA674_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=NN=C(N)[NH]2 | A9EEF4562786FFC7_EB4143E5530EE5F9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)S2)C | 813BD184A6991AA2_08A681E202BBEC6F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCOCC2 | 7D6A2CDD1DBE8228_A2D28655188C171F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C2)C(=O)OCC3=CC=CC=C3 | E197AA9FF96F994F_C250F9E148606BCE_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=CC=N2)C#N | 56A5CEEE80845494_B74B015423513D8B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2OCCOC2=CC=C3 | 118008C8542C1828_31DF822DCDADFC6C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCCCC | E69CAE9B7CACB8C2_A30E7C103C832980_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CN(CC2=CC=CC=C2)CCO3 | 35011A89EC07EE57_66D271ABF0CE9462_6031_UN | 25 |
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