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)OCC(N)CC4CCOCC4 | 775748C88138A45A_DCF33592D36CEDB6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CCC#C | CEE552C265533897_95A4AAD48D62D41E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C5=C(OC)N=C4C=CC=CC4=C5)N | B1ABE5078A9C1AC9_09A3E29CD55045DA_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC(=CC=C4)F | DDA2D37A971D6378_F040FB2263B44A06_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C(Cl)S4 | 5CC4FA4AFDDA42B5_2D9357DB35685436_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=CC=C(C=C4)Br | 493A5CADDA294C7F_228E6561A29CF72E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=CC(=C4)F | 4EBE45CF30C537E9_195BEA1B94C9BC97_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)CC(F)(F)F | B79E746DC79AC749_519194E027269C95_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C(C)C)=C | 924828AD4D50C80F_180F56B84E6E7EA7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCO | D5D0A7FA953BA23D_30A5F46BB67CF43E_6031_DP | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=C(C=C4)[N](=O)=O)Br | 76CC760C623581DA_D8B752686B5AD203_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](=O)(=O)C=C | 11596B964CBB49FC_1B54DA25C233A5B8_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=N4)Cl)Cl | 42D8DEFF91C669AE_6C88EE04870A920F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NOCC4 | B1A9D3847EA58613_F3A43F4B39736617_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C(OCC)=O)(C4)C(O5)(C)C | A0414990C048481B_77CEF7975BD5FC43_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](CC4)C#C | DE9645D7E3DA02FD_5F4A06082DDE2336_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C(OCC)=O)(C4)CO5 | 89E2C7F88E7ADE33_0653007E0C4C53BB_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C(C)C)C4 | BD21014872067086_65A5192B4876FA4A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCO4)C5CC5 | 249720500FB4927B_70C008813286DB6A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([NH]4)C(N(C)C(=O)N5C)=O | 027C589DFFD83DD4_A64C0387E03D6FFD_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](C(O)=O)N | 090CCAE7E00A9C9E_A5C947CBCC4F0AF8_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C)C=C4Cl)Br | 65D0338481F25E2E_54420473C62240B8_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCCN(CC4=CC=C(C=C4)I)C5 | 11F2D7B932EAE0EC_7C3B4C4CC4A74831_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COC)CCC=C4 | 3C7A0D0991D1A8CE_6F1E7AB1E58E14E0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(C(C)C)C4 | AA1A388BE73D87E8_63DC59E70826D2E6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(CC4)C(F)(F)F | E6A497FA996A1B67_A61CFDA700212A05_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CN)C=CS4 | 98EE7AFE2F597544_A23CA06747C7C4A6_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC[N]4C=NC5=CC(=C(C=C45)C)C | 209F7250EA69D06E_FD67EE2D3A70F3BF_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNCCO4 | 714E8580CF9F451B_07C7DCB70FC33AFC_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN(C)C)COC4 | 28592C728E9CA37D_6C924E329AFEBB47_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)F)C(F)(F)F | F49F4E4E51655CF8_2D144600DB422950_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COCCC4(OC)OC | C59370418135716F_2C9AB4D8CCF63786_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[NH]C=N4 | 9F986ADAAD74A50E_78E0A5DAB93A9657_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCOCC4(C)C | F3FD6C6BA7CBC7C7_DFCD6837662EED50_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC5=C4CCCCC5 | 26C0DA46BBB5C2DD_1DFA61C90466207E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCSC4 | BA02DA93FD7CCD6E_7F82E83AF9C2D0B4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CCNCC4 | 0E5713895831FAE6_4647D7A06AE86D33_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@H](F)CN4CC5=CC=CC=C5 | 3E3AA75E51C6FAEA_CB7721AEB5C8D29B_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([S](C)(=O)=O)C=CC=C4Cl | A116A216F1E0F81C_5A487A1FE2D11BF9_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC[C@H]4C(F)(F)F | 43D8293F706F6B0E_4D496589B075E457_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN(C)C)CCCC4 | D0CD2BA581FE3983_FC1407B62125BF73_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CN4CCCC4)CC5 | 95DEB2F0724C68E3_551903272EDF047E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN(C)C)CCC4 | 7C6270BEBA1D9B6F_4D3E87EF8B614BC0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(CC)(C4)CO5 | 15E000811664BCB6_5C1BBA677CC38839_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C(C)C)(C4)CO5 | 6B8C033703C28E51_D537C64CFC992A42_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCCCCC4 | 7809DA5FA2BD476B_59971679C60FDFD6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)(F)F)C4=CC=CC=C4 | 801224C2638C164E_759432D993693AE3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C5(C4)CCNCC5)C#N | 36A30B5B728DE55E_789A0A1C0016972A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4C5=C(CC4)C=CC=C5 | 7398E9883DD118F9_906F6EC3CE1840BF_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=C(OC)C=CC=C4)OC5CCOCC5 | 4DACD6B12528E514_1E664090FA7EAF5A_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCCN4CC | 47EDC55A0E33FEAE_DDD1B6BE0C1317C1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(O)C4 | 79E44B9DDC834420_27233538AA3E11DD_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](C)C4=CC(=CC=C4)OC(F)(F)F | AFC1E22C68D6B34D_4B2DF809FB8A11F5_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5(CNC4)CCOCC5 | 6BC1A7CE7A9553F7_E664037CD20B4B1C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCOCC4 | CDE95A4E1431986F_17DAA40A64A6E53A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCOCCC4 | 5BDD0C37EFCE000C_6884C320DC39A4EE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C)(F)C4 | 4EE0E4992B927CF5_3CA89523AA040049_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4C)C5=CC=CS5 | 755E75EDD9C70A84_1EF899DB9E568A4F_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)C5=CC=CC=C5 | 6E96A7B74EF5A4D7_C693D1F534FA9093_6031_DP | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC5=C4CCNC5 | 436DEED76232142F_2561492228A9D844_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](F)(F)(F)(F)F | B066544008D2D9EC_77920649EDFD9B7F_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4COC(=O)N4 | 3B05A3DF4EEB8C49_6DBDE5A47A4CC37F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COCCNC4 | 744ACF0336724CA2_702E120C3F1265B5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5(N=N5)C(F)(F)F | 9C5194A9EED53EDB_3E31019DE4E07398_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N]4CCCNCC4=C5 | FE72292D4DEE3323_2819EB7EBA964167_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(OC)C=C4)CC=C | D3F1352BBD719974_35D3DEBEA333AFDF_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC=C(N(C)C)C=C4 | B4B3FCCDC9CF8BCD_E91DEF8685E9A96B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@H](CO[Si](C(C)(C)C)(C)C)CC4 | 740A96BB21BF10CF_27D0FD9BBEEC86BA_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CC4)C#N | 44C79CAF9DE5FA35_C0523A57CF01CDEF_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4N=CC=CC4=CC(=C5)Br | 82AADC7F36E7B46D_101D480FA03656D3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CC(F)(F)C4 | 03AC9FDEFC9A251E_92017A729F58C2CE_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H]([N+](C)(C)C)C(=O)[O-] | C6985262B5DC72EE_0930D338E7FB38B1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(CN)C[C@H](C4)OCC5=CC=CC=C5 | 12EA7814A99C7BD9_5AE8F8CDFB06AC1C_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CO4)Cl | BD387162946210A8_96F586FD79A81A01_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)C | 3270540F391B5C9D_AC6DE630774ED508_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNCC(C)(C)O4 | 35A83810AE36CA9F_C7AA2A4CE1F34E5B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C(C)(C)C)N=C4 | 4BD26EF9BE051972_60801F11023871D5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCSCC4 | 8CA67010EC5E96A7_41B9DCB14CFD462A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4COC(=O)N4 | 3996A9839E0683EB_3B6B36DA6B13E989_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)CC | 2DA1A366828DD61D_6208EC3C24EDD40D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4CCC4 | 49D2A58C665A7F67_6DD10219672F04BD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCCN4CCCC5 | 91DD2195B59EFB82_2AE1996745E862C4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(N)(C4)C5 | 4F9C5A3B0D847F63_A8F6BE2B2734C0CB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(C)CCC[C@H]4N | FEFE6C738315CFCD_2E1E5C1702C16D25_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]5CN(CC4=CC=CC=C4)C[C@H]5C(F)(F)F | AC76487982C8C851_09DB999E3A3DAC5F_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC[C@@H](CN)CC4 | 373ADD22DDFA7334_8086402A9F8AF1CA_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC45CCNCC5)C#N | 36A30B5B728DE55E_9E3E145807452C29_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(N=C(N)O4)C=C5 | 50CCEE319BAA7D45_A3FB01DB851F9B26_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C=C4 | 27711B6E9265CCFD_69B47E9D3DD13510_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)C5CCC(C4)C5 | 5277AC3EFBD71184_A2FB81A6303E7E6E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC5=C4C=C(OC)C=C5)N | B055103A194AD6E9_0FA6EFA405C5515A_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(COC)(C)CN | 4F807105E313B25D_E6B4169581482B3E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSN=C4C | DDA93FA0CFDD7763_D02E9E259C2185E0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=C(N=C4)Cl | EA9637B0E1D9555B_478B2EC0F1EA4C82_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)N4CCNC4=O | 68BAD815192E40D0_EFE558A9CCE158A4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCN4CCNCC4 | 6AD1BAA3D1D8BF43_A4C09D347FD2ABDB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CC(=O)NC4=O | 0EA7A313F255C899_633A0059F62E5D13_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=NC=CN=C4 | 89540EB10A262DCB_80D90C2704B05860_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN(CC#N)C4 | E4039D50839D5FD4_08D8BF9A07246D51_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN(CC(N(C)C)=O)C | AEC0F86865D8A451_FD8F4D308BDB9101_6031_UN | 30 |
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