smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([NH]C=C3C)CC(=O)N)=O | 5CAADB080D3242F1_D99C39D0FF6D1F7F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(OC3=CC=CC(=C3)OC)C=C4)=O | AA82DB04EB963D43_A63F93F6450495C6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3CC3)N=N4 | AC02D4980DA4D5C9_03167E8144131F77_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CN(C)C3)=O | 7B0918C6903C6938_FA055E9DFFF2A0E5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCN3[S](=O)(=O)C4=CC=CC=C4 | 6AC11252E77A829E_ADF4C1163B794DC4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(OC3=C(OC)C=CC=C3)C=C4)=O | C867A429C9EAF8AD_DF12F3F8C1645D9D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC3C)C#N)=O | A90778D66750D67F_40F638688573AD2D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3(CCC(C)C3(C)C)C)=O | 7B385E10409985B6_12BB46027B09CC5E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CN=C3)C4CC4 | B171115EBCA2D14C_1DF84C9E60049FD3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](C=CC=N3)C=N4 | F293E57894DA4BE1_743A6D58A094A817_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)N4CCOCC4)F | 0CE1B5993351DA88_7BBBEA644094950D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=CC(=N3)N)=O | 0831C5DF50275F7F_22BE93A632CF2515_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(CC)C(C)C)=O | F2CFB44BF8203E7B_CDEC3CFC5620D6D1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(OCC)C=C3)=O)=O | 7347DA1DE2D4298D_FC9F56E994455ED6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=N3)C)=O | E2CB3BB39880A90E_079508BE1EA73CE2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(OC3=CC=C(OC)C=C3)C=C4)=O | 2B2E8332B67BF353_2C7389B63028BFA5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([N](N=C3C)COCC[Si](C)(C)C)C)=O | A5EE4839012505CC_9C577BBFCF42E392_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(OC3=C(C)C=CC=C3)C=C4)=O | 65EA823B4CA6C57E_A2CBBD048514CFDA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCCCCC)C)=O | 84B9327DB2DC2626_1777CB7F46656865_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](CC3=CC=CC(=C3)C)(=O)=O)=O | 7158387EBD7B3CCE_AD088D44EC74E9C5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)C=C3)C4CC4)=O | 10867A77B83C76A2_EBDC3E7FCD2864E9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C[N](C)C=C4)=O | 9139EF4F550C94C4_B20C48FC6748335E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CN=CC=C4 | 442CFC54DA854C66_79539386EF395452_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(OC3=CC=C(C)C=C3)C=CC=C4)=O | 0D7D929B96E25476_B0755DE59B921ACC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C(OC)C=CC=C4)=O | 911964E852F277A1_3A89741972212404_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=CC(=C4)OC)=O | 29F3DB89E13BCA5C_9D1766E8EA8304EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3(F)C4=CC=CC=C4 | AD7709CF0662FE2C_5BDAD9916E08CF9F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](=CC=C3)=O | AB8255D46B1A0B80_2D17B96C1F666B7F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=CC=CS3 | EA32126566065624_0DC8E77096D1B0FF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3(CC)COC3)N=N4)=O | E7A0281DB670E045_FC1EDBC8D641CAB0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3(C)CCOCC3)=O | 92B73C4BBD6DDCE3_82ED55757F1E4C48_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4N=NC3=C(C=CC=C3)C4=O | 6870CB846D393180_2502ECF2D094E18C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN4C(C3=C(C=C(C)C=C3)C4=O)=O)=O | 0CCC3E34C552551C_DB739C796AC45A99_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CSCN3)=O | ABF96C549A7AE304_177C2BFF99406427_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C)O3)=O | 02A73C641146C055_C2BA813C8DF4A3AC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=CC=N[N]4CCCOC)=O | A8E569870EC7468D_6B2D9ADE928DD0CF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3N=C(C)SC3=N4)=O | 694E911E2F7E43CF_4B8C5F64C5A87E72_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCCC3 | BA0991FF4950EFDD_9BAB3C0EE105AC28_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CN=C[NH]3)=O | 2AA316ED9332129C_1FEBD52125C695A4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(CC[C@H](C)C3(C)C)C)=O | AAE58FD1AFCCC221_28E0E726EE256550_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=NC=C4 | 32A7FE07FBC92D2D_0B4F3A7835F6C4A1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C(=CC=C3)F)=O | 9904F82B178F4065_8BBAAEE1A555025D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3C)OC)=O | DC3B2AD378BDF0CF_706E22D0D2762DE9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC4=C([N]3C)C=CC=C4)=O | 03B3D12715F90DE8_5EB32F9B79EB7CDB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4CC4 | 9DCBDB228A422748_FFA0D4A11837B26E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C=C[N]4C(C(N(CC)CC)=O)C)=O | B2C78E2B22C1185A_1958412611B10FD7_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=CC4=C3N(C(N(C)C4=O)=O)C)=O | 429BB0772655E0C1_64D8D0BE9F5BF356_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=CN=C3)=O | D36A9999D8A5701A_5D9D10F59EE09402_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4CCC4 | 3AE703EC9B473B20_377228D154FCF7C9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)C4=CC=NC=C4)F | FF00BBDA91813F6D_2833BA0782667B64_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)OC)Cl)F)=O | DCABB974630ECA69_A48F8F703BEEFCF7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C(N(C)C)=O)=O | E4E9F5F2A0E60963_E1848821E10702B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3C4=CC=C(C=C4)[N](=O)=O | D241ACBBF8A169C7_A3E9D33D11176E56_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)[N](=O)=O)F)F | A41EA6937FC75082_CBDEB8D1C9AD22D6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC=CC=C3 | 7D9D668949890F60_6167DC05DB0E7EFF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC4=C3C=C(OC)C=C4)C)=O | 6B18615DCAB727F8_ACFC9A849B637791_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(C4=NC3=C(C=C(C)C=C3)[NH]4)C=CC=C5)=O | E70977E40AEE7818_D29E02D5525AA08B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=NN=C3C(C)C)=O | A7B282D1E2082E83_56F2B6ABF7FF26E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(O3)C4=CC=CS4 | 2BE53B2F30B1F34B_82A237CA2C651927_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)=C)=O | CE2084FCF98F38CC_C2B0C3B8D7D045DB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN([S](C)(=O)=O)C4=C(O3)C=CC=C4)=O | 2B5DF5E84B08D8B0_453B03B5B0CC4F6D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCC(OC)=O)C=C3)OC)=O | 10EF14B2747580B2_D86424010F54ED72_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3CC3)=O | 2B66EF86233BDF68_44629D16FD02E032_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCCOC3=CC=C([S](N)(=O)=O)C=C3)=O | 8CD0DF4130401D6E_367315BAB97E85AB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)F)Br | E72D97E94ED90F55_B27D8C484294AF6F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)N=[N]#N | E5EADEEF49869C38_573F6B292C2561B3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN4CCCCC4 | A05F5C1D8BA62A90_B72621931B00CEA1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)OCC4 | C239B29AF0AE5475_99EEB6090D57C897_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=NC=CC=N4 | 6ED759B9897BB40D_1D9693ABFDEA378F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[N](=O)=O)Cl)Cl | 8ED111AE887562AC_B645AEF6871B99FC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=CC=N3 | 1BE751D6BF53716A_3E0A29E3A1EFE392_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NON=C3C=C4 | FE5306849159705E_52D180B17B1640DC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CC4 | 32F35BF6D932064F_9EE3DEC962871C28_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3=CN=CC=C3)=O | E2B000F9BD1814CC_C02FF79252FA3EBF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C(N)=O)C=C3)=O | 41FF30A8DA367307_51B2B4CEAD2D6AE0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)=CC4=CC=C(C=C4)F)=O | 7874645192FD7525_E7B8F02423970F0C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=C(C)C(=NN(C)C4=O)C)=O | 0B81ABCBD56801F7_6A3C3414A6273499_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CC5=C(C=C4)OCCO5)=O | 53FB765251F92EA0_81547A30CBB55F3D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](CC)(=O)=O)C)=O | BA2C978812CFD60E_0B4D51E591DAB5D4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C4=NC(=CC(=N4)C)C)C)=O | 7EC3627AB2A05103_6DD7C44668EA4BE6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(C)O3)=O | 7BBB6956C37023FA_28870D8C192512D0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C([S](N)(=O)=O)C=C3)F)=O | B634DCAB3EEB30A8_3322186EB937B931_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C[NH]3 | CC64D936A283C60D_8B8324EEA9D2BAAF_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C[S](C)(=O)=O)CC3)=O | 83047288C22693B9_91DFE543FC0F31FD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C(C)=O)C3)C)=O | 0118AF8CCC0F0AE8_03C9F73CF45DB7FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4CCC4 | 5BAB9589DC9E966A_A55DC7155282CD26_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(C)C)=O | FC204AEA764BCF29_5457042CF06E1193_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=C(OC)C=CC=C4)=O | 55D30D6F596364D4_8665EB74FF796CA5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCO[C@H]3C=C | E1A13FECEF673F1A_8C96BFC7628E99F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CSC3=CC=C4 | 6E6B422FF5C76782_C8A468D4AD4F5C3B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)OC(C)(C)C4)=O | B486EEE2F00EBC28_ED34BC9F12670494_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4CN(C)CCC4)=O | 0DC73DDAFC2A7E9D_0C3276399182FD24_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NS3)OC)=O | 6B33CFC66BAB7AD7_591F09101D117F16_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NSC4=C3C=CC=C4 | 344B8D2645C5B148_77C74C15DAEA4972_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)SC4CCCC4)=O | 94AE4C7AC6A4E835_6E1C9D0BDF7DF25A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)C4CCC4 | 378A9346E5307A1E_0C74B9B19745289B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CCN(C)C)=O | 328D2CDD6AF7C846_ECD8EA4DEFA8C754_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCC)=O | 711D077AD408A74A_E2A3A97B6D14C463_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C)=O | 47D1514BCEB65969_557F905E7626DDE8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=C[NH]N=C4 | 12467DCAB1F3AA19_64B701846B420757_6038_UN | 27 |
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