smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CCC(N3C)C4)=O | 79DA28512113ED8D_244C9294B7637A6F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3C=CC=CC3=CC=C4 | BDB64D955F5FF119_B8942FB1FAB76797_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CSC=C4 | 83E38B95B62D3F39_3AAE209101A147F3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=C(C=C3)F)F | E5DDE954F67B9094_7EF3A14E3569A150_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3OC)[NH]4)=O | 37999BF0427847E3_D3DC12722A9CE474_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCN(CC3=C(OC)C=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | B30CA717149DCC38_27E50CED80CCF848_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3C)C#N)=O | 23218C0A2EC7CA07_56CF91EDC87CCB59_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCSC)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | C4DCF90451A841BA_224525801E194A3D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC(N(C)C3=CC=CC=C3)=O)=O | 0856A6541A39AB57_17BE8626A51FB95E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CSC)C4=C(O3)C=CC=C4)=O | 6435D2C35ADA5525_26E43B1DAEE72D82_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C5=NC4=C(C=CC=C4)S5 | 416B51191A8A7805_6207D182B5778D2E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(C(N4CCN([S](C3=CC=C(C)C=C3)(=O)=O)CC4)=O)C=CC=C5)=O | C2D0114B4F8EB19F_AE0A5080347354FF_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N(C)C)=O)=O | 3674B0D42A3C54D7_36BAC4D16E851F17_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SCC3=CC=CC=C3)=O | DA2F5C8EA589AEBF_660638C324D97C5D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(C)C=C3)=O)=O | C843EA8B1A27EDC0_2E463F94C0606663_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCOCC4 | 5275AAE605A1A13A_FFDDD478A4458FD1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(OC3=O)(C)C)=O | A3887A1465EC881B_AB3A6DD8D62E660E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(C(C)C)C)C=C3)=O | 53409FC33FFA1AEA_923FC927E131B8FD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N5CCC4=C(C=CC=C4)C5 | 15930538D6BCBBA8_35522A612D1147DA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=CC=CC(=C3)C(C)=O)=O | 165F17E393BDA013_D27F7195841F5579_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CNC3)=O | F717ABC4E38E31F1_69FC357B83B579BF_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C)(C)C)CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | BC7C10A41A974BA5_A3A65B55C077BDBC_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4OC[C@@H]3CCCN3C4 | 8B347C94C6EC7C9C_B84D1C3D89294340_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)N(CCCC)C)[N](=O)=O)=O | F46FB9416B84D2E0_A971F429C7B88840_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C=C | 07AF6922F314D4B9_6DAA7F4F3022226D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N5C(=O)C4C3CCC(O3)C4C5=O)=O | 147B264B7B8E7636_62A4302E73F46C0A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C(N)=O)C3)=O | 43045F6A9CFC7D8B_F6EC731BE6F4676B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NN=C(C)O3)C=C4)=O | 913DB1E54A00A8FB_BDA7355026BAD9E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=CC(=CC=C4)F | A1E76186AAB0DB3A_6A76442196650351_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3=CC=C(C=C3)F)=O | 0DE762F8ADCE2D53_F9D66A7F1311C038_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCCCCC3)=O | 77C66131E75AC040_98A0AB7FD8490C4D_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N]4C(=N3)COCC4 | 93779CDB30CDAD9B_EF00F52450476418_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(OCCN(C)C)C=C3)=O | 5E0DC8C725708B90_06A12710AA8C9FBE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OC)CN3C)C)=O | 45653547116D3B7E_05C9A12E223F68D5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)O4 | A06E06DD06EBF97A_4BAF576FED993CF9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CN(C[C@H]3CCOC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 361D84CE36D76ABA_C20D96051F9AE46B_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)N4CCOCC4 | C162F994DDD4C519_A47DAA5BED4153FD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=C(C=C3)C(=O)C)=O | 1BD6770D2ADDB92A_70C8D989853B5AA4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NC(C(C)(C)C)=O)SC4=C3CCC4)=O | 2F0F729F532EA820_B8A9BB46401E131C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=C(C(C)C)C=C4)C5=CC=CC=C5)=O | 50AFFE2897A380C8_B9C67463597E7360_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C4=N[S](=O)(=O)C5=C4C=CC=C5 | 0EC16267F9C2341E_31C258AE40496C3B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC4=NC3=C(C=CC=C3)[NH]4 | 16BAD033441014BD_4E9AB2021364E0B2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCC(=N3)C4=CC=CC=C4 | 02400E3F9EF418B7_5AA9D391B4C46486_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)N4CCOCC4 | 96B2DCB3F0669271_EE040F51C2177A0A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(ON=C3C=C4)C5=CC=C(C=C5)F | 1945FD09F3EFE615_F43E8186614FEED9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N(CC)CC)(=O)=O)N4CCOCC4)=O | CE92E901E4D7DA00_D9A96F2233409D7E_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)SC)=O | 771E677FD17C8725_6E9F8B0B4EFEBA4F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(N(C)C)C=C3)=O | 1A24C0EDB1A9C6EB_00F115AF75333988_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)C=CN(CC3=CC=CC=C3)C4=O | 5E1E78FFDEAAA721_94E0D6B5750AF1A8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC[S](C)(=O)=O)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 5F362E8336586F27_115944E85849EC49_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN4CCCC4=O | 3C6F89525122717E_5EFC70404A4DEEAC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=CC(=C(C=C4)F)Cl | EDBE40036EB733EC_904EAA23F7E8C6F9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CSC=C4 | AD236E6EFCEDFC7E_8F4E5283A1E6BD9B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)[N](=O)=O)C)OC)=O | 0D4E63E8995A45F6_3DE3A12E2430088E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](N=C3C)C4=CC=C(C=C4)F)=O | B587D5040F0A691D_1C4749C69316BD6F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=C(C)C=C3)C)C(C4)=O)=O | 0ECCDEA08BEAA4CB_7A4A94D4835F9638_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)OC3=CC4=C(N=C3)C=CC=C4)=O | EF3494C509001DD6_9AAB4617AA0F1AED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=NC(=N[N]34)C)=O | E6C21AF6FFDC25D8_57244401C1068D29_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCCN3)CC=C)=O | E6B228D836A0740E_18A6308DC6DEDCCA_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN3C(=NCC3)C=C4 | 3CC0FCCCC144B8DE_E60B7D4A014688A2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=CC=CC(=N3)C(N)=O)CC4)=O | 48953E1E7C3AA6A1_BF987CFF316F26D0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=NC=CC=C3)N=N4 | 0F5A495FEA1F03F4_0A2B5CADBA4DD265_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N3CCOCC3)C4=CC(=CC=C4)F | 728E9F0A8E36608A_C01521EF914D3126_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCC3)=O | C44148306097193D_CB6A02224DA74A1B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC=CO3)=O | BA5EE665272B8F3A_035702B79AD091EF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=CO3)=O | 726161BDFEFA6D50_809143257EC0285A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H]4CC[C@H](C3)[S]4(=O)=O | 579E6D3C16E8BF88_67D67028D9C335F4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN5CC3=C(C=N[N]3C4=CC=CC=C4)C5=O | D0C1CB4A31B57EDF_BE502939F4D4B1AC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 35A3C561C0658624_CEED24C47A22D72D_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)C)C=CC(=C3)[N](=O)=O)=O | 0B6ADECD9E6A3885_0386C707AE88B87F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=C(C=CC(=C4)OC)OC)C5=CC=CC=C5)=O | C74F7FE8422C2E73_7DF248755749C4DF_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C)=O)C3)=O | C5CDFD3C99B166D6_429B3DA831191176_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC(C)C)N=C3)C)=O | 62105D9989CEC504_7A1FFF34107CE586_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC=CO4 | A4873C36007B9318_032AA7AB91B81924_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C([S](N)(=O)=O)C=C3)F)=O | 5A58038B540571F1_FA2ED65F8F89B65D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4[N]3N=CC=C4)=O | 7664D748FCE6DF80_D76E3061F7F16FE2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)N=CC=C4 | 6F486348711C02C9_E0A3BAD9FB45F0D7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC3=NN=C[N]3C)=O | B830972A14AA65CB_311C2D3FC00C8BED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)C)=O | 11C065279A2E0BAC_73511C8650C2A82D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOCCC3=CC=CC=C3 | 52EB393028ED012A_DBF0817A60ABCE0C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[C@@H]3C[C@@H](CN3)C4)=O | 2424EEAA6724A56F_202A6A9746C5301A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C[N]3O)=O | 7C1D93F3C10F4D25_55967A806EA11169_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N]4C(=N3)N=C(C)C=C4)=O | 964F5467FF697F4A_DED425AB5DAEDA77_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(C)C)N=CC=C3)=O | 8691F7836B94D951_99DC882F37265C2E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C4=CC=CC=C4 | 60DDD128DD06EA68_56BBBA8A09684F12_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=[N]#N | E79A3F92B8923526_9A2D09A8389EDC4C_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC[S](N)(=O)=O)CCC3)=O | EEC7AA611447DBC0_EFCF3A72F9FCCB93_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C#N)S3 | 377A6F873212BC5A_BEA7415CFDE89281_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)F | 99A9033C4D39B9FC_3A6BFFEB742B1E82_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)ON=C3C)=O | 3952D945FAB525DF_C724C06139DA7655_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCOCC4 | EAADD5110E56DE5C_AB7B7FCC51F79E85_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)[N]4C=CC=N4 | BD5A6D5CA6F41D6C_57CBCE693EED6C90_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC(=C(OC)C=C3C=C4)OC)=O | 2CAF43A893CBCA0B_E1E81FBA812E081B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)C(=O)C3(C)C)C=C4)=O | 0461326A3F077711_EA48EB9924518C6A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C4CCCCC4 | 49273B2AFA9D6A8A_75D7E067415DE528_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CS[S](C)(=O)=O)=O | 81194DCA29C15014_2842DEF37359F1B7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CC(=C3)F)=O | 8DE6A9821CF35E64_DC51645E5ED33930_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC4=C(C=C3)C=CC=C4 | ED3D772B7CA05092_E38865D017542CF4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=CS3)C4CC4 | F1862DD15B9EC83F_182A918CF65D5670_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC4=C3C=CC=C4)=O | 0B88296923EAF1F5_111467BF923D07A1_6038_UN | 29 |
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