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=CC4=C(C=C3)C5=C(C4)C=CC=C5 | 34BC136B44693BFC_D8AEA4766259FAC8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=NO3 | 7C7F2CA8C34EFC87_C53CA1F033495217_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN(C3=C(C)C=CC=C3)C(S4)=S)=O | 9D0569B1765DEF6F_5C2B2AB8D2264194_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=CC=C(C=C4)C#N | F377650D05E0F80D_C2409E23B406DC5B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CC4=C(C=C3)C=CC=C4)=O | A8B082CDA51EFAE3_C97B381AF47EA69A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)COC)=O | 23374B7A3102F041_4854DC2CDC5BDADB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](N=C3C)C)C)=O | B702224E4B209406_54DC2681B908C125_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)S3)C4=CC=CC=C4)=O | EA85056BB9198513_2E9037581DBA30E5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OC)COCC)=O | 6A1FFE53B83D2FD7_A06F1C4653752F9E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)N4CCCCC4)=O | 2700DE0D13A16CB9_C58308732D09E469_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC5=C(C=C4)OCCO5 | 2CB30AD3D936D2A7_F604573326FA1641_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=CC(=C3)OC)OC)=O | 10A31E3D2942C0D9_245F657B9815E227_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCCC3)CC4=NC=CC=C4 | 9113BF0317BC3D43_B67637FF6B26CB75_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC(N)=O)N=CC=C3)=O | 3BC25BC9DB137FDB_89AC3BAE611DB4E2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=CC=CC(=C3)C(C)=O)(=O)=O)=O | F66FE0774FCCD980_76E35446F4911ACD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OCC5=C[N]4C=CC=CC4=N5 | F86923E50B21A3A7_8F81723774CB7CE9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N[S](C)(=O)=O)C=C3C=CC=CC3=C4)=O | 808EBF6E5325D057_FA59B249AE89DF51_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CO3)=O | 60C402C018BF9110_EAE7DFEA1DA37D0D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3C5=C(C(N4C)=O)C=CC=C5)=O)=O | DC59FD2C8CF29D07_56455D0040894FCD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)CC=C)OC)OC)=O | 066520E92356F0F2_1408AD083A8E294E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=CC=CC=C5)=O | 9B3269082ED41CB6_BC75FBD7B31F6710_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCC3=NOC(=N3)C)C=CC=C4)=O | 4C9D30E259879F5E_4FE232F6EDC7A1BE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C(ON=C3C)C)(=O)=O)=O | F16593C71FBFD6CF_9FC31C6DEF854C31_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[S](=O)(=O)N)=O | 4392A3035144278B_C66F0136DB4E12C3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4=CC=C(C=C4)[S](=O)(=O)N)=O | 85DA3A2EB6D28122_10ABCC9B21007F02_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC4CCCO4 | 92F0F8225486A121_A520F13E69BC8BF2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4([S](C3=CC(=C(C)C=C3)C)(=O)=O)CCCC4)=O | EFF52FC34F0BE268_88215FB0434B6FFB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC(=C3)C(=O)C)=O | 33F527BBCB62C5DF_2A9D69322F497110_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)[S](=O)(=O)N4CCOCC4)=O | A517352A18F5C3F6_BE18461FDEE680D8_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC5=NC4=C(C=CC=C4)S5 | DDE12411A3EF8460_A4A536873F581A96_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([N](CC(C)C)N=C3C)C)=O | C59305A0355FDEA5_A39B914DBB0E1884_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(N(CC)C4=C3C=CC=C4)=O)=O | 538FB67569B65D76_C7AE522746649C22_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)Cl)=O | E5C18F55A7116797_B4AFBE52A55D57F6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C=CN=C4 | E27BDC3846AE681D_6C3AA3AAE4262471_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=C(C=CC=C4)C#N | 2A2C77E454158BAA_A21EC976B1B073F3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN[S](=O)(=O)C3=CC4=C(C=C3)CCCC4 | D786BE8697BE4F5F_BFD71DDD9F4B662F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=CC=C(C(C)=O)C=C3)(=O)=O)=O | 5C622BBA01B61EE4_8D01F45B4BF814B2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=C(C=C(OC)C=C4)OC)C5=CC=CC=C5)=O | 220286B9DB7D6879_2D6295BAD1D50F18_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3)C4=CC=CC=C4 | 12D1FB5302127710_B61DF656B5FFBBB3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=C(C)C=CC(=C3)C(C)(C)C)(=O)=O)CC4)=O | 9CE9CCD67F92937B_ADBF36BACB8D5471_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(C3CCCC3)C(=O)C4 | 775E9122598F5BDA_E7DEAAF1572406B7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(C)C)C5CC5)=O | 06B089AE068776F7_9329CC7F10040620_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4=CC=CS4 | 7E7091C76CC08362_A6ED6D46971D379B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC4=C(C=C3)OCO4)C#N | 6E137341B004E9CF_68942D72BEA47083_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=C([S](N(CC)CC)(=O)=O)C=C3)C(C4)=O)=O | E41DCEEEA6502185_C0FD43609FDBB4EB_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](N(CC)CC)(=O)=O)=O | ECAA5B5812CD62B7_51B4D41FB504DD23_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=CC(=C4)[N](=O)=O | CA225A2D3D483A2C_24ECAEB1F5C2A969_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)OC4 | ABAB6B0EB0F709FE_7826872698BC0CBF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N(C)C)(=O)=O)N4CCCCC4)=O | 0E58D49F42F94517_E9BB080991B26A1A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N[S](C3=C(C)C=CC(=C3)C(C)(C)C)(=O)=O)C=C4)=O | 15CB37DE798BBBA6_F6F7C2E19E5EEFB9_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3=CC=CC=C3 | 2ED20F2D57EC5AB3_290D6A394A19D617_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC=C3)F | 564109831D153535_8EF5A875D5ED7201_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=C3)C)=O | F3516A311786CF67_2D0C2D3C23B0728F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(CC)CC)(=O)=O)C=C3)=O | 3CB6E8D5B626040E_C713C10CA1B8BD60_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C(=C3)C4=CC=CS4 | 2C5A07A5FC4BD92B_1A3CBFF724AF7E0D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)SC5=NC4=C(C=CC=C4)S5)[N](=O)=O | 1ECDC036E91BB62B_FA5029749EDE6506_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)F | CA0B3B8767A524BD_4216CF06DF096A43_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCCCC)C=C3)OC)=O | 01A2932DD1316577_3F1E3132735999DD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C)F)=O | 1CF11383F3CA823C_DD60A2F0C641BE9F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C(=C3)C4=CC5=C(C=C4)OCO5 | FA2744DC7B96CE53_D4F89B70074C1F7C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(C)=O)=O | C1865746E40DAADD_08BFC11DAABB4C3C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC(C)=O)C=C3)OC(=O)C)=O | 1A2E8B1FEF5CB1A5_737BC44813C75BDD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC(C)C)OC)=O | 93CA15699E377A19_4F88295038863822_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCCC4=O | E495E5F38DC2E1E9_A596C39CC26AB163_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C)=O | 55C478E4EF01F533_EFA95A9A4FDB3D7C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)OC)=O | 40BA9F0CA4098DEE_56C6B2F2FAB65395_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C)=O | 53832CB3F7ABA6D3_65785D3657965AEC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)F)Cl | 645FDCEC6E6CB327_0D9B88E0B3E0017A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C5=CC=CC=C5)C)C)=O | 327014A52BCDB44B_A22743E5BCBC9B65_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=C[NH]4 | 0AA471F59F252A3A_DADAD42F00C399C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC=CC=C3)C4=CC=CS4 | 1EE20513ABC249F8_349E091A8EB2A9AD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C[NH]C3=CC=C4 | 12DF0FAE6461CFE8_339B73530ED24A5B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(=CC3=C[N](N=C3C4=CC=C(OC)C=C4)C5=CC=CC=C5)C7=NC6=C(C=CC=C6)S7)=O | 9060773BBE7CDF76_0C634CB10FEAD98F_6038_UN | 47 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=CC(=C3)C(C)C)C)=O | B57D36B87E2D4D82_B728DB5C3304DF27_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCC4 | EDE55B0B05122093_35E04717B4745ED4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](N=C3C)C4=NC=CC=C4)N=C5)=O | BF6B557AF77BAC64_4BF9287EC80C1787_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC(N(C)C3CCCCC3)=O)C=CC=C4)=O | C46E7B501B197A8D_904D4A40F369940A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4C(=O)CCC4=O | 1A36BCA9A984A000_0C7D8B1CFC8EEB52_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OC(C)=O)=O | 6CB7D9150FF94FBA_379D8FAE0CE9E935_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C=C3[N](=O)=O | 5EBD1D9EA3B9AAA4_C80DB1429C09D5B6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CSCN3)=O | 2597C15DA5937AE1_0301B853FD54B74C_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4=CC=CS4 | 3D15AA5249EFAF26_9A630736DD82DCDC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | A58029F11CBE2809_6A87826CFA2931B1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC=N3 | 8276428DF289E755_E90DA661A9A00A77_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)F | 6FF19FA6FB0CE3E4_2A486632A30D946D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NC4=CC=CC(=C4)C)(=O)=O)C)=O | 365463A4B438C145_C1E600642AF11A0D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)OCO4 | 1C555B047B9B6387_8E5C3B0EBFF67CE2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NC)(=O)=O)=O | 96E243DC8C1DFF06_14A6B16FE9597F75_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=CC=C(C(C)=O)C=C3)=O | 42D2DFACD103005A_AC7642E25A82DF7E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC(=C(C=C3[NH]4)OC)OC)=O | B9F81BA9B55E3645_ECC0DCE81A6C8AB3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[N]4C=NN=N4 | 2226C91D1131E7DC_808A317D6B7AC32A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)[S](=O)(=O)C4=CC=CC=C4 | 482C4AAA0F104FE3_BCC18DB70C8A312B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC=CC=C4 | 19A443FABF735D2B_013D4FD487C9A2B5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)N4CCCCC4 | 88FF77A90AC301E1_D15414D77AE42934_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=CC=CC=C4 | 1488A256DE3437DD_5FA43EB8BB01B2AC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4C3=C(C=CC=C3)OC5=C4C=CC=C5 | 25A08842113B222F_7DB1239E3D80BB3E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)[N](=O)=O | C7E987D871681A13_D5D62C9D9EAAB972_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C46CC5CC(CC(C3=CC(=C(C)C=C3)C)(C4)C5)C6)=O | E17F25D9A2336F22_B70CCA502846BF57_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=CC=C(C(C)C)C=C3)(=O)=O)CC4)=O | 0BE8638BD131D6DE_D4EBC3552F626FFE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CN4[S](=O)(=O)C5=C(C=CC=C5)[N](=O)=O | 771E39A7CEEDA0F9_01DEDB0E80FB40AD_6038_UN | 38 |
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