smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)[N]4CC#N | D21527FE3DA002BC_5DE5130EC38CCD34_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=C(C=C4)F | 9544047B11D5E521_12EEAF00A530ABDF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[S](C)(=O)=O)=O | 21E2CA20E61C4CA4_F10BB7F2211C6E99_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)N4CCC[S]4(=O)=O)C)=O | 384152E6688105FE_EE7370FD8C714677_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCSC)=O | 6AA152CA972825F7_992F96E8AD215267_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC=NC=C4 | BF92169069B7A020_EFB835127B6CE81C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C(=C3)Br)Cl)=O | 2C4948D2ECA90332_F141CA480F1FF975_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)N[S](C)(=O)=O)=O | C43F11F9FAA61DE7_ACF4336DB32256BE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC=CC(=C3)C(C)=O)(=O)=O)CC(=O)N)=O | 9EF4B8E80C472BA8_32B57ABDA1042189_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)C(C)C)C4=CC(=CC=C4)F)=O | 0D1A50B5336AA5F2_D937306FCF101213_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)C)=O | 1D49DBE36C20BD5B_5EA276CFE0B51174_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC=CC(=C3)OC)CC5CCC4C5)=O | 24485B6872A68FD3_B855306BFE8FDB36_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3)C)=O | 7E3BF74437CB6BDD_52D95F9110AFC49F_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNCC3CCCO3)=O | 5AB382DF9B132E37_C49E2074D9923A19_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N[S](=O)(=O)C)=O | 39EA00D09C42E788_0591EC65E7DFBF4D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)C)C4CC[S](=O)(=O)C4)=O | E628430F48C9513B_EDA964BD009D2542_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSN=C3C)=O | 33BA54FBBE712D4B_7BF081A6CCC5A094_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC=C(C=C4)F | 28B08987719F4C6B_8327280A3BC286CB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C=CS3)=O | 9D4C56D1495F33D9_5C0EC9931B3E7BA1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CCCCCC)C)=O | C31D4D193EA04007_2F920C07B7AE3A17_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=CN=CC=C4 | 8018ADB1FFCBC20D_CE9C1EF2D46941A0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCCCCC)=O | 7558BA333DDD7312_3A1F18F39435CADF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=CC4=C3C=CC=C4 | CD21219F74C343FD_47103F35E3B3BD6E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(C(=CC(=C3)C)C)C)=O | 51968825A5234FA1_1546333552F3ED19_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C)C=CC=C3)C5=C4CCC5)=O | F0BB1DD82BA628A8_C0C33AE4F5321ACB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC=C3)[N](=O)=O | 128B68E1B49F1AFB_49E9D51A918DCD4B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCC(C)C)=O | 3EE787A1938040FE_9B8AD14488B7D9CA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](CCCC)(=O)=O)C(C)C)=O | 4EBCCA605086EA7C_BFF9044A78A8A208_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3CC4=CC=C(C=C4)F | 034802E078C33C1A_030B0B3081080A9A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(F)C=C4)C)=O | C144C5671856BFA1_0E7B10BC81E56D80_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=C(OC)C=C3)OC)CCCC4)=O | 42C6DF003E2A1B85_05D4EB88EC785DA2_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([NH]3)SC(=N4)C)=O | 4CCADC2FE14FAC25_0129E003F78ADD26_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(OC)C=C3)=O)=O | BB7573168B05607D_897533158153DE4D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C([S](N)(=O)=O)C=N3)=O | 05F32EDA1FF49B49_66CDB5AA4055A752_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)CC3=CC=CC=C3)=O | 2B573BFEFA40F534_E5621A255E078366_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN3C(NN=C3C=C4)=O | F46333753A2AF830_7932EB7BEE57D42B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)[N](N=C4)C5CCCC5 | 7BDA000C39BAD263_BD6EE86CE9AD9AC4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCOCC)C=CC=C3)=O | 7EC5D7E258BB5717_0619906832CCE1A9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)O3)COC4=CC=CC=C4)=O | 86FEAEE4E7F96210_79DAB80C7B49AEE4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)N(C)C)=O | 1CE9D3B168436FA1_1572CC808E9DD8BA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CSC4=NC(=C[N]34)C5CC5 | 13BE358221F9B178_3FC2E6DBA3FA3DF9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(CC)CC)C(C)C)=O | E11AD97818D4958E_A05DA30CF2078338_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)CC4=CC=CC=C4 | 35FC63531743732F_FD8401C6AB34509A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(O3)C=CC=C4)CSC5=NC=CC=N5 | E9DC787AB90AEF0A_161E7E44C18AE8A3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3[S](C4=CC=C(C)C=C4)(=O)=O)=O | FE701201F3AB09EB_BFF1BB5E4F8C8DC4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)CC5=C[N]4C=CSC4=N5 | 6D63CF78F2EC83F8_B05017F346E61B25_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C(C)(C)C)=O | A4EF4DE3B8C3B4C2_6486F18FC516929D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C#N | B83B5F43363B98D2_B98B3A8EBE308272_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=COC=C4 | 3F85CA7C93DB1232_726839B1463AE8E7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CN=C3 | 321F47C69A63171D_C1B7CEAA97BA49C8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=C([S](N)(=O)=O)C=C3)F)=O | 5334CC28886D2B1C_22F6A9FCD11427ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(CC)C)C)=O | 228917461A3B0270_02EB22A4C9B2B2B2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(C(C)=O)C3)C4=CC=CC=C4)=O | 441334DF607056C1_57E698DB9621D5A1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCCN(CC3=COC(=N3)C4=CC=CC=C4)C5 | A86CECAA18338835_35D3BB186740403D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)OC)CCCC4)=O | 3982C687EF94EFD2_4ADBA1AA056F5038_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC=C(C=C4)C5=CC=CC=C5)=O | D42861F05D60EAF4_09E85728B4ECF87F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C5=C4N=CC=CC4=CC=C5)=O | 87818486A5EC5282_FAEAAA7D79A40BE4_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCC)C)=O | A3EB9CD6CB618FF7_228B7A5D4CA72FAC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(=NN(CCC(C)C)C3=O)C)=O | CCEACFCDE372CB6B_6C8E136102B6BBB3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N]4C=NC=N4)F | 4B497BCF3FFA07D1_3F5FCA8D1CED1457_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C[S](C3=CC=C(C(C)C)C=C3)(=O)=O)C=CO4)=O | F56F67978615FDD5_2872CAFF3F3F9C6F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC=C3F)=O | 132E3F0ECFC4B309_CD14C426EE13E9CD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N](=O)=O)OC)=O | 58C2DC4011F83872_DE73CA83CCAA8402_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(C(CC)C)=O)C3)=O | 2B4169BF41131922_28859DFA6F97E927_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=NC=CC=C4 | 8D1C4885D19A6B38_B25A3D7129B8FB58_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3CCC(C)CC3)C(C4)=O)=O | C8C1682AD71B8FE2_B41FA85CA6426D53_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)F)[N](=O)=O | 82EE3AF446906BAB_771D788C2EBD7FD9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=C3)NC(=O)C4=CC=CO4 | 40B7E98078E0B307_928337B96AAD5171_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC3=CC=CS3 | 5B880110C2CBA3A8_E42D5D7F43DCB13A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCC5=C4C=CC=C5 | 49988BA550B6CB6B_78EAB82EC79743E0_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | 14D8132C057167AA_DB92187ABCB713E0_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC(=CC=C3)C(=O)C)=O | AA97D7707C640008_64332DA622A5D116_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(N)=O)=O | E4A7A1CA38AC7B8E_F124025068132D3E_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)F)F)[N](=O)=O | CBBB545E53A321BE_58E69D7CDCD831FF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=C(C=C3)[N](=O)=O)F | 118BD186694E2016_A418611F8FC7AD1F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3CC)[N](=O)=O)=O | 6798F88921712FB4_B06389C1E27E1F4A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C5CC3=C(C=CC=C3)C45 | 64EF1F0E0A4EB405_2A223427BF3E8735_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCOCC3 | 47F6F05F4F33F2C7_B3F0ED8862C6E84B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(NC3=O)=O)=O | 96931B9A43692464_723A0BB30112A5EE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[NH]N=C3)=O | DF0A288583C31BC5_5A9F5E622D23C213_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[S](=O)(=O)C4=CC=CC=C4 | DF5B750805351C43_5F7F3B47066B2971_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(C=CC(=C3)C)[N](=O)=O)=O | F8E50F12225D0F54_059E7226263A8691_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=CN=CC=C3 | E7491F9D981C73E8_A48336E78D62E1FF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)CC4=CC=CC=C4 | 34C43FEDEFEC798A_0C488C496B8417DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSCC3=NC=CC=C3 | 1491EF88E69AFBB9_E16845AC09887D12_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(N(CCOC)[S]3(=O)=O)=O)C=C4)=O | E406D2AB86A58DC3_8A265FE9CA01024D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C(=C([NH]3)C)C(=O)C)=O | 4CBABD6FAE21498A_A97283339F31DA0C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=CC=C(OC)C=C3)=O)=O | BFF8D5B20C95CAAD_B7FD3E1A39C0DC8D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C4=C(CC3)C=CC=C4 | 1E5B59E4E96522A4_0D3D22617CCD929D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[S](=O)(=O)N3CCCC3 | 81585D8D41E843B4_F927996110EE5CA6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)CC5=NC4=C(C=CC=C4)[NH]5 | B084F69CA518ECA4_7A00CC475CBF26FD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)SC)[N](=O)=O)=O | FF75D9067A70AB10_A3B11197EBD0D181_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CC3=C(C=CC(=C3)[N](=O)=O)N5CCCC[C@@H]45 | E4C0D180330EF797_C94110252CB32841_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(SCCC(N)=O)C=C3)=O | 305E839557DEBD27_B1351AAEEEA901F6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)[S](=O)(=O)Cl)F | D9A64B8B1B7907EB_5582EEC26257B2EB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=NO3)C(C)C)=O | F81953DF726E924D_09C836ED93CEF641_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CN=CC=C3)=O | 8B85DA44E21A370C_D3A4325E821CDA07_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=NO3)C(C)(C)C)=O | D58F0FFE9EBF85B8_C3DDBD03A69F0801_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C(C)(C)C)=O | 1BC0650F4B0ED7E4_BBC671D07135FBAA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SCC4=CN=CC=C4 | 8D485CC2AADBC5FE_158CA72ED8C68FC0_6038_UN | 30 |
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