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=CSC(=N3)C4=C[N](C)N=C4)=O | 5483F5B9B646985F_A384A7D508D3187B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=CS3)C4=C(C=CC=C4)F | 206124D3E4256AEE_93483F91766CE24F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC=C(C)[N]3C=C4)=O | 1E71AA6BE95EA153_F08876979B556F02_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[N]3N=C(C)N=C3C)=O | EB54B7750592D8C8_B1050D85CC4F3B55_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C(CCC4)=O | 32DE552473AEB457_47A2FC29E07C2213_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)C=CC=N3)=O | 0307646A49EBAC22_9AF07D9B451277B8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC)(=O)=O)O3)=O | 093C05DE25B0B109_DE1DF556237903A0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC[N]3C(=N4)C5=CC=C(C=C5)F | 7837CB0AA4DC1E46_132DDE1C48C30199_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6 | 87F83FD23C506813_BBEA93F4FE8CE79A_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CC=CC=C4)=O | 0318C6EEBC922E2C_5E35F42F84BFDF7E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC4=CC=C(N([S](C3=CC=C(OCC)C=C3)(=O)=O)C)C=C4)=O | 704EC6966D54F442_E0CDE134A31F61F9_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=CS3 | 9EBFF58AFF375A02_6B816E6F05A38B98_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCCOC4=CC=CC=C4 | D47B33A4F3377A0B_D24FD6F057E1A870_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C(C)(C)C)=O)=O | 2F8421027BA2BCC3_C63A454C034EB735_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(COCC)S3)C)=O | A8780966CCAD75E0_3FBA24A34F0FA934_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC([S](C)(=O)=O)C3)=O | A783A1CA07549334_1B4C26AF15B18AE1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3CCC)=O | 5DDDB2683ABA6BD0_A9D08AB7167B12D4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)F)Br | 755C6B0A089F4D80_CD0DCC0773C7D345_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)CCC4=CC=CC=C4 | 5E5959315E5073E2_4DF02475C932D781_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(N(C)C)C=C3)C=C4)=O | F16BECB24C610ACF_CFEF5F9EC948A874_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C4=CC(=C(C=C4)F)C)=O | F9955CB3FA139038_176759AA8CF00E9D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3C(=NC=C3)C)=O | 1846A4AA55423F46_8542407EA6292BF8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CN4CCN(C)CC4)=O | 9178706FFCACAE12_D7059D7F040C0050_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3C=CC=N3)=O | 8718AF46D5172635_36B213F18907EE51_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=NC=CC=N4 | 99E7A82B24B4863B_427E8A62B3009663_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)N3CCOCC3 | 3F2EDAE8113200DF_615CEDD7A970D4E8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC=C4)C5=CC=C(C)O5)=O | 04046F57BF793CE6_72B8779D0A1871D8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(CC)C=CC=C3)=O | 23C510234FD6C459_B25887CED606B9B0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3N=C(C)C=C3)C=CC=C4)=O | 4EF966B0070AABDC_34BE15318F9FF4F2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3C(=O)C=CC3=O)=O | 4F338A2826AD0374_AD6A19FB9F91746F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4C(C=CC3C)C(N(C4=O)CC5=CC=CC=C5)=O)=O | AFFF1D3D28BFB1B6_A5D04B5548B9E127_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C3=CC=CC=C3)=O | E9DD0691A4A674C6_3ACEF45DE401DA95_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC(=C(C=C3)[N](=O)=O)OC)=O | ED84EE0B99268400_327B71691E25351B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)[NH]N=C5 | DD2D1FC2E34F4895_7534A087C1204A5B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C(C(=CC(=C3C)C)C)C)(=O)=O)=O | 368D81BEF3E5513C_B48FAF399E8523EF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CC(C)CC5=CC6=CC=CO6)=O | DDC1D2BEFF4B652D_91292244E4FF24E8_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC4=C(N(CCCC)C3=O)C=CC=C4)=O | A87C645BC51CF91F_CD9069FE83883592_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC4=C(C=C3)OC5=C4CCCC5 | 6397F020104E0D1B_424C4BC8BE8F4550_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=C(C(=C(C(OC)=O)S3)C)C(=O)OC)(=O)=O)CC4)=O | 96BA4865BAA4D3EC_81B1C2EAF3D62FE2_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NC4=C(OC)C=CC(=C4)[N](=O)=O)(=O)=O)=O | B25DD80757C154BC_02C6809822A768C5_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CCC)(=O)=O)=O | 149EDA777D3BBCC8_7935223A3B845161_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)[N]4C=NN=N4 | B928738BD1707743_6EC22ADD2BE46FB1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=C(C)[N](C(=C3)C)C4CC4)C#N)=O | 8346F54EDB1D60B6_C51CB2E6AE6BE915_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NO3)C4=CC=CC=C4 | 14A0FAFA651DAEB4_41567EC5694C3A87_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=CC=N3)[NH]C=C4 | 41E2C772C73F87FD_36698D90EF7C8FC7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC3C4=CC=CC=C4 | A1B81B7F01B297C2_EDA78A7E21C86428_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=N3)SC)=O | 69533093A51376C5_D7AF4FA574E14ACD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CN=CC=C3 | 53E8A80463FB27D5_A51B2F800772AB06_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC=N3)=O | D2AA1B13E52217DF_5A640C91B2E53C86_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)C(N)=O)=O | 5BE50C482081ED28_788718D239C26C40_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=C(C(OC)=O)C=CC=C3)(=O)=O)CC4)=O | 5DBF955EE917B45A_64DB297F4A539362_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=CC=C([S](N)(=O)=O)C=C3)(=O)=O)CC4)=O | 19C650281DD2DA1C_4DE97430DF4D58DF_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=C(CC)C=C4)=O | 80C67AF74F58AC45_387166A2A7BD27FD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)N4CCCCCC4=N[S]5(=O)=O | F64B5B0297AAEE4F_5531DBA1B047C981_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCCC3=C4 | 8C221C6899BE55AF_F553B7242497F556_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)F)=O | E0F3AC1E7C6B9E75_554D8D7515AC7942_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC#C)=O | 9B2FE6837BA79F60_CF2D0449E2412D8E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C([NH]3)C)C(OCC)=O)=O | 959DBE26E8E20ECE_7F7B54197EA956BC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C(C=CC(=C3)C)C)(=O)=O)=O | C9089E427EBFCC39_2871E8F71C856A73_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=CC=C4)F | F6D63D130027A8EB_9718E2FE9218FBDE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCOC)=O | 4314AE3BFC34B45E_06CE0E3B5DDC4D9F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SCCCC)C)=O | 5EACFDCDF51BB42D_566723CB674544E9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=CC(=CC(=C3)C)C)C4=O)=O | 12AD9903F8DA9A48_E9CB95CA1714D50D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC=C(C3=CSC(=N3)C)C=C4)=O | CAFF0B203DA18C12_436EB7EDF54BC242_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=C(C=CC=C3)C4=CC=CC=C4 | 2A69E74FCA92E3C7_7F8420ECAB5A0880_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](N=C3C)C4=CC=CC=C4)N=C5)=O | 8E6D8DB72EB918A7_7243C344284FFC0E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C(SC3=NN=N[N]3C)C=C4)[N](=O)=O)=O | 610D63961E89840D_2F8050E2F75961B2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4=CC=C(OCC)C=C4)=O | D2B903E7097328F2_9E344D8F137FF353_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)=O)C=C3)=O | FC58CFE89092E12B_427A5C4F6AC8D7C5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=CC=C(OC)C=C3)N(C(CC4)=O)C5=CC=C(C=C5)OC)=O | 59B7F3085F055698_A53142861395693F_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CCOC)=O | F010AD0B84E76BAD_0D5C66CF592DEF38_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN(C3=CC=C(C=C3)F)C(=S)S4 | 3105617E8751FCB2_840C4C5BC0CF3E15_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)C)=O | B3A2979AED78CCAC_2A3F387CAEBCC7E8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(OC)=O)C=C3)=O | ADB2E3D6A190F5BE_0A80F69BCD36D1A6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4=C3C=CC=C4 | FA7213661DC89A9B_9C29FD48B3712213_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(N[S](=O)(=O)C3=C(C(=CC=C3)Cl)Cl)C4=CC=C(C=C4)F | 706417F7DC2A57E0_C8D734B26E39CD21_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](N)(=O)=O)=O | 9C7F5E41B0AB5908_A2ED8B9DD55F639B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC3=CC=C(C=C3)[N](=O)=O)=O | 56E2924F606FFA94_17EB630225F66C10_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)N(CC=C)C4=O | 65A160B976DB05DD_66E0BC340F53FD16_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=C(C=C(C)C=C3)C)(=O)=O)CCC(=O)N)=O | 20754043E353269A_F6B5A6F5B54EF9DD_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC(=C3)F)F | ED8C24742DD0EDB1_24BBB07A3BB1D284_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)N(CC=C)C(=N4)S | B4ADAC59CCC60674_F0D9763F23B52E72_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3CC3)[N]4CC5=CC=CC=C5 | A15C1644E978E647_97F9A84071CAAF8B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC=C(OCC)C=C3)(=O)=O)CCSC)=O | B8B1512DB3A0C73E_B7D65DE084BDC796_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3SC(=NC3=O)N4CCCC4 | 7D51CB7BE98FF74B_32E99D6A689564EA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N[S](C)(=O)=O)C=CC=C3)=O | 6CC3CA24EC099EDA_F7FCBC1D6EE14ACC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=C(OC)C=CC=C3)[N]4N)=O | 3BC31563E8A94131_AF6651A2088EA56F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3N=CC(=C3N)C#N)C=C4)=O | B0537158CA930C19_0615A6E4DB63EB67_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C3=CC=CC=C3)C(=NNC4=O)C5=CC=CC=C5 | FD15C34B0205BF3F_1CFF88C0E000747B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)[S](=O)(=O)F)=O | C2542279DC06BE26_B8D627E2DD7299A9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5CC5)CC6=CSC=C6 | 81088F7CDB1DB237_4E09A99690C243A6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)SCC#C | 076AF93AD4D5D061_17066FD40B27FA34_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)OCC4 | C59EE67F977DDD5A_2CB90D5D4AACC683_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CS4 | 00602E0D52E15549_E06C989F4EE3D588_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3C(NNC3=N4)=O)C)=O | BBC11B5A77682CC6_9D1E6A1F8914C8CE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4=C(CN3C(CC(C)C)=O)C=CC=C4)=O | 425F5A7262182625_183910CDF1FF8800_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=COC=C4 | E9F3DA040A77A313_F7C7893FF8E782C1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CN(CCC)CCC)=O | 317845B27B95091C_12D01702074C6828_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C4=CC=NC=C4 | AC6838D2E99FDF8C_465AD1E88E3C1E89_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C[N](C)N=C3)C(C4)=O)=O | 4B24178CA66F3E0B_103780B03CC544EC_6038_UN | 28 |
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