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)OCC4=C(C)N=NS4 | 9E124042443B50DC_AEAC9301FD9DC14A_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CC(=CS4)Br | F4D56E242E13697F_DD8ADCAF00ECC128_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)C(F)(F)F | 2F2F6AD61AD24C77_CE1596FACA9DD374_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5=C[N]4CCCCC4=N5 | 8675389437EC05BF_E489EDF6E2045A69_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)C(F)(F)F | 99E2378F2F933DCB_8ACD8D178EDE807A_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CN=C4)F | 412B0F3F7ECECFF6_58EC3D45762CDD56_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4C5=NC=CC(=C5)C#N | E8334BC1488B9107_D73823F0BF48D30B_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC=CC(=C4)C)N | 8D00E14F7E2D8A01_DAF2B010EA70E199_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(NC)C | 0BBA703B1164C9C4_46F9DCF559F47F1B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C(N(C)C)C=CC=C4 | 8EF366E0BB79C162_D02B74D877DF8FBD_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCOC(C)C | 237CA8D370E88FFE_F68C86DB5CF914C3_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4)C5CCCCO5 | 84C1A8C6FB82EDB5_1E234A364849D03C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC=C4F | 88228D1B3BEE8997_A6B5B6A2B41357D4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CCC(C)C | AFE6873506A67FFC_3FEB50C5CA0726E7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C(C)(C)C | 177907ACFD5961D8_619268B3C7B15E6D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4=COC=C4 | 773A501C3AB03413_40F1470550236766_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(N=CC=C4)F | E4F6B6F63DD61D41_DDA39D7EB00CFC20_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=C(C=C4OC)C | 11B3A55246A59BC7_2A6521030F8DC4E5_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4CCCN4 | EB42F00412BAD346_E843B191D5173B83_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(C(C)C)CC4 | 2E5A79569775D8C3_ED84F90C49CF3028_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C(S4)N5CCCCC5 | CD051ECC8E4A0595_B6205A63E271D822_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4=C(C=C(C=C4)F)F | 26F6EF6F35F7447B_881B29C5CDD0E245_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CC4=CC(=CC=C4)Br)CC5 | 77FE9D7D403142F7_11CE595486279899_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[N]4C)Br | 35E330038F98D97A_2858523471F649CC_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=CC=C4)[N](=O)=O | 761EEEEDCA1A93D3_CB3C7DF4C3E7E4C3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC=C4)Br)F | 401B79293C290383_BC9F0898D731F7DD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4)C5=C(C=CC=C5)Br | E2029AD8D2C5D81E_07F19651815A4AEF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C[NH]C5=C4C=CC=N5 | 729D86F2E54621A0_D7991D292C33B4CB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)[N](=O)=O)F | EAF0B3A8EA98FBEC_602F61D33A9EE90C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC4=CC(=CC=C4)Br | FC700A114D31A07B_527B77568951B047_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(F)F | 79117EB55CFC01C4_BA7B2FF48B0D9B65_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4CC(F)(F)C4 | F49ACC066789A69E_D04BE09426A39DFF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(F)(F)C(F)(F)C(F)F | 0B946497FE5A28A9_609AF37AAFEB1154_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC5=C(C=C4)OCO5 | 40340A50EADCD202_3A9055B54B2CF6EC_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C)CNC4=C(C=CC=C4)C5 | 4739D3691A6A09AD_8D41AB43574ACC2D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC=CCO4)C(F)(F)F | 19AAC527001DCE91_8DF825FB9BCB0FF2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CC[C@H]4CCN5CC6=CC=CC=C6 | 07BB3E18A95B0DC3_D5C651F2D08E99B6_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@@]4(C(OC)=O)Cl | 871F4C0FA1E0F423_09E1420A4FF3234A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45OC(C)(C)C(C4)C5 | CBF3F019E80B370F_0E3C5FA62CB02930_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4NCC[C@@H](CC)C4 | 43C2A08F554DEC0E_986017E1B791DAA6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC=C(C(C)(C)C)C=C4)N | A9ADAC73079BA378_F772CECF993384C9_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)C5=N[NH]C=C5 | 56C3BB84D0C7FCDC_437E541735F2DBE6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C5=C4C=C(C=C5)Cl | 91F219CB0B12807F_E577D63D75C77679_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CC4(CCCC4)CN5 | 5BED91E0BB88F52F_8440890343C83B72_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C(C=C4)F | 11C5485396DA830B_629670351AE9A131_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC=C(C=C4)OC(F)(F)F | 7DBF548A6F658C50_39EED0CDD5A4A0DD_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CN=C4Cl)Cl | 7FF72F768DA7D486_3A065B89E49966B2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC=C(C=C4)C5=CC=CC=C5 | 2707913AF87028CF_5EC8E2C10F71F1EB_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4COC4 | C29243118EB66193_FA22A87224F15E0C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](C)C4=CC5=C(C=C4)OCO5 | FB97216537236B92_743D290DBEB453FC_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5(CNC4)CCC5 | 96BA61C014FEC54B_25D36B97AFC32E44_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC5=C4C=CC=CC4=NC=C5 | FB8BBBD9E2B963B3_ABFBB8EB39979030_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(CC)N | 465C6277A32A8315_0E4B19C88BD78143_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(C)COC[C@@H]5CCCN45 | 3C1A91F885EE0C0D_7F827FB991EE4712_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)(F)C4=CC=CC=C4 | 450448C3F2AC5F07_A6E7158E03536D7B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)Br)F | F8C2B32EBBE4B3FF_40F625F8B9B61F0F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N(CC(C(OC)=O)OC4)CC5=CC=CC=C5)C#N | 09F4B85E4FBB8D6E_386212522574A9C0_6031_UN | 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC5=C(N)N=CN=C45 | B872BCE1B942DE42_032AAF9E2BBBC95F_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4[C@@H](C)C4(F)F | 6E10C0031AF8F8F4_94C8FE2A3B9DBF40_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CCC4=C(C(=C(C)C(=C4O5)C)O[Si](C)(C)C(C)(C)C)C)C | E8DFDCC93E4F0C8C_85902E769961D258_6031_UN | 42 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]4C=CC=NC4=N5 | 19E84CCBA2606037_4D2CBCC69D13BCB3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C(C)(C)C)C4 | BA060005DBF8AA29_A2FF74C63E43E01D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(N(C)CCN4)=O | C4A1AA3BE3F855AF_B3D973C5D5F6FBC0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4CC4 | 976B4C32C09F45A7_7453E427D4EBF3E1_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C4CCNCC4 | CCE18460AAE0D729_8675B7EC461E1B22_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(OCCOCCOCCOC)C=C4 | 03D2E45C37EE70F4_9EACFF190C103B99_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]4C(=CC=CC4=N5)Cl | 4C04D4EE26067182_4513BA806F96C392_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCC[C@H]4O[Si](C(C)(C)C)(C)C | A342056C6F45EDE3_7C76BB538652513B_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=C4)OC(F)(F)F | 184447E8586C45A9_4D940A16D2594480_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)C(F)(F)F)Br | C905E4E0DAC614D8_A04DD0C7ED505265_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=NC=C4)Br | 568237891DA319D8_289F0F308BD47590_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=C(C=C4)F)C(F)(F)F | EBE24FD1A8218C58_D21E65F065CF61FA_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45[C@@H](CNC4)CCO5 | 5DA6B3AE2F8E1324_C17D8B59BBADC61D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CF)CCC4 | D4413C09EC4CB0C9_7723A93156207791_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCI | 7C2799EC118E8C60_24FCB9A6F40C447B_6031_UN | 22 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(CC)C=C4 | 43D3A44BA38BD90C_ACC6697168D55B0D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C4CCOCC4 | FD78B0A5AFB2CB75_02F4705DC329BEF6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)Br | 3A4161D14830E85B_2D55CB37052F892D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCCN4C(OCC4)=O | 627800D73C41481B_3D28C418C46369CF_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4[C@@H]([C@H]4C)C | 8FA2E5FD1721A868_0ED6A66C78468762_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4CCC(F)(F)CC4 | 2A0DB12F480078E5_58792D259930E356_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](C)N(C)C4=C(C=CC=N4)F | D342D5AE327FD8F1_B660286F810B8A35_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C=C | 7D8A9243205314F7_33121ACF5A573478_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4C)C5=CC=C(C=C5)Cl | 596FE2D6DC2292EE_18B959D93B767A39_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OCC)C=C(C=C4)Cl | 1872A16A4D867786_9F2E398F216223A0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCCCl | CC13C3603B8A6F6A_B88031DB9BBF2655_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C(C=C(C=C4F)Br)F | 3184309E3C957904_5A3023C03A556AF0_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=NC=C4)F)F | 3732B6CF7BD855D6_CE4AF4749C0CA50B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC(=N4)Cl)C | 886D67B0DB100E4C_ECFD4F6C6CAA88B8_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCC4CC4 | C2893BD79B808122_6799BE95E5D302A7_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC(=C(C)C=C4)C)(C)N | 1B5EFE00501703BC_CE953431AEA4EF41_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C)(C)NC4 | 18404A8EB0401985_2AA067A94F94255C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C4=C(C)C=CC=C4)N | C874D7673D45C8B1_9886B16347641BFE_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=C4)Cl | 2DC07CF0EB86B3C9_484B844D0CE04FEB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CSC5=C4C=CC=C5 | FA0289D7B40A8472_BC28E48D1E30E68A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4=CC(=NO4)N | 15D02BF1223F8D93_90E09079543EDF8C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCN4CCNCC4 | 6DE60C8B2FA3DD2B_EFF76678BA3AE2F4_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=C(C=CC=C4)Cl | EE2BE56714BF5BA4_EBD38DEDC1060788_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=N4)Br | FC3D47296E93625C_903D2C00D1727355_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C#C | 9CB078B9464A99E5_8714409B357364FB_6031_UN | 28 |
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