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)C3(CCC3)C4=CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 585D08F0F2645AFA_142CBA870EE77B5B_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 04F7B8356D1AAD68_3898331C91B43661_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(=O)NC(=O)C3 | 2E7D1B201198104E_CA5F9BA890D656C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CO3)[S](N)(=O)=O)=O | 19E8EAFF83301C7A_D6045500EEAC8971_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)N=N4 | 9C5BF8C07361B572_65B4857CAD9FC74B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3COC)=O | E3AE73E11FDD60A4_9FBD2D12A604F48C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(Br)CBr | 12FACAE59C965D5F_45B12B40C9ACA59E_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D851673DDAD3B588_7ECF91E9B1596ECA_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC=CC3 | 3EE08061761AFFA9_012C6C6C67348284_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CC)C(CC3)=O)=O | A2EBD6C576BA74A3_C6ED299192A12142_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](CC)(=O)=O)C=CC=N3)=O | 6ED8D0E989E1B390_1678B9AC3BE77959_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[N]4C=CC=N4 | 675CC69DBDA782CD_D0FFA8577FB9FE54_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC(OC)=O)=C)=O | DFAF1832E09078BF_42F93D07F2040080_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C[C@@H](CN3)F)C)=O | 35F5927973551FF3_80C30ADB9F06B2D2_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3C[C@H]3CC4=CC=CC=C4 | 0E174CD38DB142E4_A033E3FBD065B3F3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)ON=C3C4=CC=CC=C4)=O | CEDCE97EFC44DDD9_97709DAEA79A8E28_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=N3)OC)=O | A7A0A9FA3D33F1A8_A99A751FD89828E8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C(O)=O)(C)C)C=C3)=O | 2CCEF37F6446F058_3DD126BF7B20C552_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCOC4=C3C=CC=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | DFD198DFF2CA2AED_861645B1B33D6DA6_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)OC(C3)C)C)=O | 66D220C7025CF05A_0FBF2F7E5A422E6B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CCC3=CC=CC=C3)CC4 | B6E4F58F12954F39_B1826EEB86D090D0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CN=N4 | DFA620BB8BF0ACE1_3B7E8BB8F94AAAC0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(S3)C4=CC=CC=C4 | 0B2BD767D548FBDE_3436CC99192F9BBE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)SC=C3)=O | FDDD8A98EA182A80_56A70915905A107A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)C[S](=O)(=O)C)=O | 72651096FBB68A6D_016B690BB7F209A9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)(C)C)(C)C)=O | 0C83A9D3DDB9C65F_08110B5CE2512007_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CS3)CC4=CC=CC=C4 | 179196A8CBDFF0C6_F12366250AD77E86_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C)NCC3)=O | 36B1F2549D09172F_62807B8DCC38B285_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)N(C)C)F)=O | FC34F2D55AD76B36_EA9A7862BD75701A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3COC45CCC5 | 869F9EDD0DDCC2D2_210C8EC7C0B1CFFE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=NC=C3)F)=O | F20891DB8441B592_2EE46F0127DC082C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)CN4C[C@@H](OC)CC4)=O | F99A5C6E08813966_87A8DC8A37D6FFEA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[S](=O)(=O)Cl | 08E8CD1873998F55_BC4245D06919346F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C=CC=C(C(OC)=O)C3=O)=O | AA3A2F87863F6442_B1CA2BA8B5F9B8E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(CC3CC3)S4 | 454827B40FCCC325_436F4BCCC227E606_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=CC=CC3=C(C)C=C4)=O | C2DA53DAC205D91C_EE2531D88ECE776C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[C@@H]3C[C@@H]3CC4 | 2378CCCF2A76FD26_25E5758F2BBA9C15_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[S](=O)(=O)Cl)OC)=O | F74BF226216C5B93_FCF93DCD8B65EC19_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)N)=O | C2E085D006C053DC_3DD9BC3D5CDCA23A_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(C(C)C)[NH]4)=O | 66348F5DCC8EF71C_DC138A48E4D87C2A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC(C3)C4CCCO4)=O | 52265279D4479828_668A51F3D0E3641D_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3CCCCC3CCN4)=O | 1D5AAD07A7083C72_B2F4BA891ECF2F72_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=C(C(C)C)C=C4)=O | 65E59268F9E89792_ABDB91670EFA7F51_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(CN3CCCCC3)O4 | 840B4C66C7389755_061131BF5EC0F5A7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | ACB3BD1547BB05C6_BB08F68436D27BA3_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3CCC4 | 5E4F9DABBA3F9F70_1CFEDC37BFD6A543_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3N(C)C(CC3)=O)=O | 40DB3BD4F9598F83_FAD8BEE65238555E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC4=C3C=CC(=C4)C)=O | A29DA1518FAA6B9A_0F757EFD93B39CFA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4=CC=NC=C4)=O | 39CCF8A9FE18ED73_36DA2816E2F8984C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(N=N3)C4CCC4 | 141DEBBFB3EBFCDC_8AEFE9A68394BE58_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4CNC4)=O | BC7A96BD1591BFFD_65378D1ACA501A94_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=CC(=C3O4)F)=O | A0F49EBBF0DF5333_3192B668F5602484_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=C(OC)C=C3)=O | 18486C8E0D26D03E_2CBB7437D3EC2D81_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 50BD3DCB7D560F68_0CD31B045F824848_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](C=CC3=CC=C4)CC5=CC=CC=C5 | FFE54DDECCEE4896_B6FC288829B858DF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCCC3=CC=C4 | FBD43B4D21495C22_C8CC24D63781FC79_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)F)C4CC4 | B6398D63A27C18AE_0F94D85EE53EB6AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)F)C4CC4 | 156141D0AC98BA3E_A925141CA048473C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OCCNC4)=O | 7902A5A0C73268CE_5BFD2BC0C05BD9E2_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(O3)C4CC4 | F3FBA59A2A080B4C_AD83D38BE9776374_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=C(C=C(OC)C=C3)OC)C)=O | C1C2B60577234704_DDD431829C3B72F3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CCNCC3)C=C)=O | AB415103C2623848_337C3800550A43C2_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCOCC3)C=C | 481F5F745E13C862_993B2B8136DBB7B9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCCN3)=O | 119C327595F46B7A_E1150A4458C2E5C2_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=CC=C(C=C3)F | 8C91C1B390565B36_5DD0262139309E47_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](C(=C(C)C=C3)C)N=C4)=O | 3AFB1F7B45E70D57_D4160331785025B8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3[S](CCNC3)(=O)=O)=O | F6CE192585744746_A87CCAFB0242F631_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[S](=O)(=O)CCC3 | C28C8BDBDB329B2B_A616BCFDB816467E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C)CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 66C1C3084704EF33_A77641A30BED263F_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCCCCC4 | C8C36F7A429252DB_CA43DED473656D20_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=N[NH]3)C4CCN(C)CC4)=O | 2950AD0ACCE36572_5AF16A567F9D6246_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=CC=C3F)[NH]C=N4 | E0CA019CCBCC9C64_F063570D8F845430_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3(CCC#C)N=N3 | 14DE695FB065257A_57EC942114DC28A6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCCC)N=C3C=CC=CC3=C4)=O | 4BB21B8F910F3070_E56F6A08149A5717_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3OC)=O | 6B74BE0B13B2171A_C10E26F21080FF72_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCNC3=CC=C4)=O | 19186C5F789E0F6E_E14D3A73E3E54D4D_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCC)CC3)=O | EF92CA7E6C758491_40DFE0095B8B0F76_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC(=C4C)C)C5=C[N](N=C5)C)=O | B272893F281D69E3_6D9DDB6B5E7571FC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=CC3=CC=N4 | 674EB86B84F9705C_331A23E455BC3317_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN3)=O | EFCF575C715A9A26_E2DDA411F5C1C185_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)C[S](=O)(=O)C3)=O | A1FED595D2162FED_074EBF65EF35245B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C4=C3C=CC=C4)CC5=CC=CC=C5)=O | 69ED445E71B3691D_C4899BA9C74FA326_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3F)Br)[NH]4 | CAB4055337111722_E239A21AD01B9FFB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCOC[C@H]3CNC4)=O | 0521CB529DC3D4E5_D6B30548EB56BF95_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)=C)=O | B88A01F67FD6C0DF_F95C7496EF683E05_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCC(=O)CC4 | DB86A2E9ED94EAE1_53B5CE1037E57D16_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 1838AC805B7FCCB6_3E9DAA2773A8ECC8_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | C15149E700D5D47D_4CD54F1A12EC2556_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | CD85893459BEA801_54543D44A129A613_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(OCCN3)C=CC=C4)=O | 3BF9C38BDEF3EC24_58619DB4C5816E2B_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)C4=C(C=CC=C4)C)=O | 7E02C2C709A00888_C4673C23128FB7C4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C=CC=N4 | D575BED153D237AA_463651874A2F273A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC=C[N]3CC)=O | 125436A2FA50A267_C22387C467B37CFA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=C(N(C)C)C=C4)=O | 8CFF7A7CD9C93714_5E498CB16AC47FB4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(OC)N=C3)=O | 430E838F01C0C07C_53E0BCDEA06A5D93_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3CCC5=C4C=CC=C5 | F07CCB50937191A7_137AFD07202DF270_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCC3)C=C | 5309F06B23DDE724_8C47F883DF336BC8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N)(=O)=O)SC=C3)=O | 75C4B7C422323FC7_24582C2DE2DDF5F7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC3CCCN4)=O | AE6E78C34B98CC79_5F44F6F4EAFE66EE_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3CNC3)C(C4)=O)=O | A2CDF9DBAB939805_3C88F1E245C2BC1C_6038_DP | 26 |
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