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)C3C4C[S](=O)(=O)CC34 | 77D3D81A95DBFA19_998C093360C62A9C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3CCOC4 | 3A355881230F05D6_3ED8310B3EDCA733_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC34CCCO4 | D330656B750464C9_8D00B5A28A636986_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CCCC3 | E5BD7AA23BDD4E22_8571FBC8D6C6789C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)C4 | D4DA1FCF328E68B2_7F408994AC07333F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C)C=C3)=O | 994990F1903EDB27_7075FE6A6651C74D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(OC)C=C3)C4=CC=CS4)=O | 1997784046AB3283_F088E1CE2C6CA3B3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C3=CC=CC(=C3)OC)C)=O | 8AF562938A514274_6A051A10564BCB7C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)F)C4=NC=CC=C4 | 9C6B7F7FA79FD4C4_8AA1B3BD6543D844_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4[N]3N=C(C)S4)=O | 1A8CB7A01C568A3F_52ED8F5F3C5DEC94_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NC4=C3C=CC=C4)N)=O | 22F805D89D3FB8D6_7AC2544F4D8242FA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)CC(C)(C)C4)=O | 785A9AAF0BB64558_3E292F50C8605D4B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NCC[C@H]3C(OCC)=O)=O | A7B86B1CB287A066_B8C5FF10A279DA50_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C(=C(C)C=C[N]34)C)=O | D053EA866219BDBE_0A11927093EA282E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H]3CC4=CC=CC=C4 | DB9D6FE1A27B9D43_BEF135415C0D7DEB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OC4CNC4)=O | 87B88DF2067AF8F9_45E9DC730F46E892_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CCCC3)CO4 | C503D8E83785F6E4_BDE72605723A4635_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CCCC3=CC=CC=C3 | 39CF9BDBE906D164_FE8124A48CA0E92D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCSCC4)=O | 0E5BC0AB933BB892_70B94830D47FC15F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=C(OC)C=CC=C34)=O | 8CC29AB2A3795287_D68902DF3E2BCC33_6038_UN | 27 |
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)OC7=CC=NC=C7 | CE25B009A6B569B8_C039D70AE4890B99_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CNC3)(F)C4)=O | 4ADD9F6D80829B49_682B473C42E7304D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCCC[C@@H]3N(CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D88C23F2579D2830_BF5E452C5B755ED3_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3N=N4)C)=O | 9D5E952997798786_B8E373BEDC3225EA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CCCC3)C4CCCC4 | AFEDD9271235EF83_885DCB85B50768DB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CS3)N)=O | F9600D7F15CC9E5C_8605D7BC9528E365_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)CCC(C)C)=O | 0127F9EA0F43568C_CB25D9F9B408E174_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@](F)(C3)C4=CC(=CC=C4)F | 2912C371DFDFC530_AB227BAA21412EE1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4=C(C=CC=C4)F | 9C4E820E70DE3EE5_1229F9897E36C9A4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3CCC(CNC3)C4)=O | B254C7A7867942BE_1861E742DABF3D90_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3C=CC=C4F | 90708E0C570E4588_DBFE2A511400D31C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[NH]N=C3)=O | 2F93FB104BDE1C56_843DE4627A1A4C54_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 9299D950E6EAEA21_F5A48F8A21F69CB5_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC(C3)(C)C)=O | 6A6118B52C5E13D3_E0E11EA284DE57FF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=NC=C4 | E451F229EA14B8CB_56B05A4CB6278A96_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)C(C)(C)C)=O | 1DB7C9E5EF53F3F8_54806C6D567B62E6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CCCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 918962961FBF9466_ACACF7334C9A320E_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(OC)(CC3)CC4=O)=O | 59CE8EFA3B03C940_461316222E98B04D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C#N)=O | 7AA3519EB29874EF_D0B116B8253F3970_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(SC)S3)=O | 91BA1B2F2EFD8CE1_F9AF62F1A9670469_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C4CC4)=O | 6D38AD1216B77EDE_E471B206BA428CE3_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3COCC4=C3C=CC=C4 | 151C226BA8F5D47E_24D936139DAAA0F5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3OCCC3=CC(=C4)C)=O | D799176833129ACF_664D4B5F5C65C6AC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C=C | 9C64A1A0CF2BE900_03F54E1E19F40859_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)SC=N3)=O | C12016FEF47B39AB_EA497D241C4480A8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)N=CO4 | DDBD7095FDA1BA68_5B60F2D0BFCF51A7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4([S](C)(=O)=O)CC4)=O | 8212EAB1DD3F0933_1AED8CD74A9620D5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=C3)C[N]4C=CC=N4 | 659D10ADFFAFE182_0A7659BA1777A5DE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCOC3=C(C=CC(=C3)C)C)(C)C)=O | EBB6D09DEE51385E_4C2E90453C4FEA9A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C(C=C3)F)F | 48D3C6F398374E4D_86484CAEA221F4F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(CC)C4=C(C3=O)C=C(C(=C4)N5CCNCC5)F)=O | CCADE9ACC48E2E38_787EF08BBA061B21_6038_DP | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN(C3=CC(=C(C=C3C4=O)F)N5CCNCC5)C6CC6)=O | 4488088C1E9CA9FA_BCEBA4F0ACD39116_6038_DP | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C(=C3)F)C=CC=C4 | 6E46B5129CB00A24_EBC354DDAF6AF9D2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)[S](=O)(=O)F | DA32545532F0C40C_0D688560303464BF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3(CC3)C4 | B1D4235C4D280D14_7835B3F41BB43CDD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCCC4=CC=CC=C4 | BA148F6A8EEAECBC_71F6D8D460437905_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(C3)N=[N]#N | D9ECD59F8034EC03_E23F413AE7A2AFE8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(OC)(C3)C#N)=O | AFED25C416018C86_28B89A5D7AD6311F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNO)=O | C80B7C552CE6FBE5_8369E9755A11BF51_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C4=CC(=NC=C4)C)=O | 1DFFAB2BDE62B0A7_9564C3E0A353A757_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4(CC3)N=N4 | CCEE3C5DE904FB8F_9AB1D3B45899C909_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(OC)CNC3)=O | 0D39CCDCE9490AD5_36300E283A68CA80_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)[N]3C=NC(=N3)C#N)=O | 77C22CAE7BC58183_108B2F9AB6F234C6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](N(C(CCCC)=O)CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NN=N[NH]5)C(C)C)=O | 39D046871DA91B33_1ECC9C1940F752F6_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3C(CC(C)O3)N4)=O | C1EEAB569196D32D_D8AB203BBB837CEA_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CN(CC3=CC4=C(C=C3)OCO4)C(=O)C5 | B18498CAABE67BC4_01CAEA548FFE61C9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | D60224F8A93738E1_BC4B3916D787C887_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3ON=C(C(C)C)C3)=O | 03DF6113CB0C5344_3CB28C3AF8ED949B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC3(C)C)=O | 76729CCD43EC5AA5_52BE55A577EB4323_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3[C@@H]4COC[C@H]34 | D42008A60E95D9B8_4FBA13D68FCE0D0E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C([P](CC)(=O)O)C)=O | 2BB966CA4EE58310_20EFB907F76F6FFC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)OC)OC4)=O | 1CE01307CB52E492_48D5A413CCAB80D6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C=CC=C(C)C=CC3=C(C)CCCC3(C)C)C)=O | C23BED2B6AFED8F1_335B1E4C8DFAF5B8_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)(C)N(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | A1F7B609A35E16FE_6AC863F8CFA04B18_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCCN[C@H]3CCC4)=O | 9FE575945F8C5769_A18660A0E3C3133A_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCC3)C(=C)F | DD5354AC1CA02C70_372AEA0F0BBCB0B7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)CC4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | FAC3C4A7B0800753_EC810E9340715606_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=C(C(=C3[NH]4)C)[N](=O)=O)=O | D7529836E26718C9_71C82C3C85E0B2F9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C#CC4CC4 | C1F8963EEC59D4D9_D7187B4AD7FD8BA0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4[N]3CCCC4 | 2F19E2233EFA2108_8D423EE6C07A9AF1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3N=CC=C4)OC)=O | 3315A9F3D9CEF3F4_03F41249075FB797_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3C[C@H]3C4=CC=CC=C4 | EC3F1888961E3D24_BDCFFE2E21BF9CB2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC4=C3C=CS4)C(=O)OCC5=CC=CC=C5 | E21EC328A5DA47E6_4BDE0B4D1EDD35F0_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=NC=C3)=O | 0E3DABB2D57C2781_13E3E75E7B326122_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)CC34CCC4 | 9436434212D7EC49_4017DF784FB9A57C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(O3)N4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 5BFFC6EAA3C4468D_1A7E81E00D09F4C9_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(N3CCNCC3)O4)=O | 1620A383B214F748_04DCAC2B02CB3AA8_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=NC=N[N]3C(=C4)C(C)C)=O | EEA7B2E46ABB5AB5_69ADEA3D44DDC581_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC=C3C4=CC=CC=C4 | 47FF8BFFE5BDED68_C5976372155FF991_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(C(C)(C)C)C3=O)=O | 2A1C32805A50D8DC_675984EF29F38CEE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(CN3)C4)=O | 681B21C1A01ED6C8_EDB295C4522DBBE8_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3F)C(OC)=O)=O | E10F81EFCF17D5F5_CC6AE10EFE478A3B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)=O)C=CC=C3)=O | CD857A10BEEA9BDA_67AACC65317181E7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(CC)C4=C(C3=O)C=CC(=N4)C)=O | BD4965C106AF0CC1_AD682E8FC5F162EE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC(C)(C)C)=O)=O | E60890313D717C37_E34ABD100C82CE78_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(C(=CO3)OC)=O)=O | 3602E24AB88AFD03_947CAA9DB22B27C6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](NC(C)(C)C)(=O)=O)=O | E614A829159D62E9_E065C9DECE235A5C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](CCNC3)C=C4)=O | 804CEF9448021BAB_741FEDA217E94710_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CC3)=O | E7E74B1FE329FE6C_337142C6F3DF4818_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(N(C)C)CC3)=O | B26E1E5D18C1DB1F_9817FE77275B8DD8_6038_UN | 25 |
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