smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(=C(C)SC3=O)C4=CC=CC=C4)=O | A7C2343E2BF24AA8_B923C2C69F937665_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C(OC)=O)=O | BF68E868F825ED9F_DFB0A40D17239492_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C(C)(C)C)=O | 7E99D7CC8103B061_D37760C1096BB9CA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=C3)C(C)(C)C)=O | E52E839C64C4B0D0_BE7810041572B368_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)N=C4)=O | 54EE85A78F596C9E_9CC22779D6BA5931_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC34CCC(N3)CC4)=O | E762D8798FB65179_E8DA84FAA8DD3FA4_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCCC(=O)C3=O | B09061E6868A1C83_629FE5119B6AAAA9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CC(=N3)OC)OC)=O | D743C7F5D3CA02E8_448CE9DB3FBA5B45_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4CC4 | 84442D0FE54EF3B2_18396B9E6987E0BB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=NC=CC=C4 | 5B223A1B66178AD9_DF01B0951E1E8746_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#C | 9A6E90EC8F8920D3_A7CA340A727DD499_6038_UN | 18 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCOC)=O | D1C6FF49516C436F_69089AFE6AD5DC29_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)N4CCC[S]4(=O)=O | 793F05F310BD3BC6_2A7F1A84FC452464_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC=C)CC3=CC=CC=C3 | F009DDBEBC487125_4B651A32925EBB90_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C)=O)=O | A196BA38215F17DE_F4D3B4032C3D9818_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC[S]3(=O)=O)=O | 5EDC12CC2C2F82F9_E7239222657E93E5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C4C(=N3)C=CC=C4)C5CC5 | 2775130FE83B950F_7FED874D53FFFE41_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCC3=N[N]4C)=O | 52FE1BE20C7D5A0F_B0EDD8361A6FFD73_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4CC4 | 03BD49E4C956A458_49D2CCD538A085FC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3N([C@H](C(N)=O)CC3)CC4=CC=CC=C4)=O | 353D489AD32E7842_0FEF703DBADDB653_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC4CCC3CC4)C#N | BFA8A64AC34DBDDB_BE6886C1C580CF52_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=C(C=C3C)C#N)=O | 46A86E05C826ABB6_88E98F70DFC8A16C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3F)OC(C)C)=O | 3678F2528F7B169D_474FDBDD9CCEE9DB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)CC)=O | EAAE08564212A728_EF604B91FFBD9FF1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)(C)CO3)=O | 5D96BF25CB92E373_19783DDC412678E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4=NC=CC=C4 | 53E5604885294DEB_7EDCF792AC46D03D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)C(C)(C)C)=O | F39C43D038487CD3_F281404486030B20_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=N3)C4CC4 | 90E8BEE6D62AB534_02E0FD76B2F6E186_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CC3 | 442227D1E6FABBD0_2228239246C49C71_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3[C@H]4CCNC[C@@H]34)=O | 5B9EE89F58D18B1E_FD396AB999794467_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](C(C)C)C=C3)=O | 5ED0EFD504272A96_001DAFD798E36A09_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCCC(C3=C4)=O | 45226EE9704EEA93_0A41F00069898D9F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NOC=C3C)=O | 2137F82D92690123_47D214CF789E457E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=NSC=C3 | 11F01B24A7A7D8C8_324F41FAEC36A2C2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC=C3)C(=O)N)=O | 13AD93726E678C16_A95DF0155B3463BB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(N)=O)F)=O | F984C5F8246AD2B2_18CBE430C32E2CFB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CCN(C)C)=O | BA8236C7EDB6EEE0_CC449D6E8DC1F9B6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC5=C(C=C4)OCCO5 | AD5119FE9B96FB2A_833F8BF71E7AC92D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(NC=NC3=CC=C4)=O | 10E204DADAB5D20E_0043F99CDBF3375B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C[C@H]3COC(C)(C)O3)=O | 64A438CE62FB5596_A0DA34779D6D666B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC4=C3C=C[NH]4)=O | BA10A14DA4C7D060_159E2C87B5F72476_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)C)CCC3)=O | 3922E075C6954027_F2E06DED8D9694E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC=C3)[N](=O)=O | 97B711AFC6BD3402_BBBBAA7E8992B4C2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(OC)C=C3)C#N)=O | 4544DE41EC8CE18D_262C7B3797456FBE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=C(C)C=C3)=O | 59A22A03CC222FFE_46A7AD457D9D66AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)[N](=O)=O)S4 | 551DCFF076B69404_FDFE18D0294E3407_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3=C(C)C=CC=C3)C4)=O | 89F214B00F67BB9C_2F337B66D400C71A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3N=CC=CC3=C4)F | D24218A00311564F_3B913EF465653EDC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(SCC)C=CC=C3)=O | 0ACE9CA129CDA576_A828C8B8E45FD7FE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC)=O | 38F97EF28A1BCBC1_80C240B5AB2404EE_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NC(C)=O)SC4=C3CCC4)=O | A956C607DE7A3192_C87A3707F967715B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC)=O | F99DF120DAEBB0CD_AD4027C49119A5A1_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCC3=CC=C4 | 59618C015CC44F6B_BB8251370197972C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C45CC3CC(CC(C)(C3)C4)C5)=O | 31DF746D53923849_CB1F05E436DB747F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CC[S](=O)(=O)C3)=O | E96693E0B0F38771_173E4C1B7DAA8F5A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)C4=C(C=CC=C4)[S]5(=O)=O | D20F2776FAD379F7_F291DFC1F177ADDF_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C45CC3CC(CC(C3)C4)C5 | 6B5B5FCF568984AD_C8C8D4C1A8183F34_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C)C=CC=C3)=O | B285A8FA4B6B7917_93986B46485FFD9C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(OCC)=O)=O | 736E5EBB1B4937D7_CBAF4E706A18816B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OC)C=C3)OC)=O | 7065D7544E1C1C48_FFC6CDAD8465E07B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4=C3C=CC=C4)=O | 516BEBF252111541_D0C604C2CB954845_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)[NH]N=C4 | B3F024E27C57287F_D13F0F46551616C8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4 | 1C7FE9094FB6A4B4_28B5F363993F824A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4N=CC=C34 | 8B63FD340130BA95_A424868B2EC9BD75_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N)=O | BB92D21DA2AC6E44_5D30D767C7381F83_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)S3)=O | 5137CFDDC1AB4F58_3C04EBCB182DF2F9_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C=NC=N4 | 0471C24F2E715526_CB6AE4B52D0FC0CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=C(OC)C=C4)=O | ECC443D7F5D16FBF_0A2B66F19E268748_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)C)=O | 3DFA088C1205139E_D2F385878A52DA8A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3C=CC=C4 | AC1CF1F58D3B37D6_5978D9D508FA960F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)OC)=O | 42F3B5F7633E8F8A_4AAB15A099EC51C6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=C([NH]N=C3C)C)(=O)=O)CC4)=O | 9CDE880CC3C92BE9_15470835DD41F12A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C[S](=O)(=O)C3=CC=CC=C3 | B69E019D1372639B_D106BA6A415FBDE3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=CC=C(OC)C=C3)CN(C4)CC5=CC=CC=C5)=O | 7D693BD1B6E3DB79_9910BCA76D17B0AF_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=O)NC(=N3)C)=O | DDE92F28557ECCCC_33F293253A13F3D4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC=C4 | 0445542EA51625E5_DEBA649E771483B2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)CC(C)(C)C)=O | 5DA5E8CA9BF56C15_C4410B35A2F09FC9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCCCCCC)=O | 28C3E89A866AEBB5_13FDB21D258DA8D4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC5=C(C=C4)OCO5 | 9E151156B6531670_155CD9554913119E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CC(C)(C)C3)C=C4)=O | E902421165ED2BC8_4A83299A25FF46D8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CNC[C@H]3C)=O | 500BF49E81E04B6F_CA1CD92A69087008_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CCCCC4 | E73DEDBE775E1629_6C3EFB583F4CA92C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC=C3)C#N | DEB8D560F3482D71_9BB745AA6E82B736_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C)=O | 5507AC28CC0B0B68_53B7428DA2E3B18C_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)C(=O)C3=CC=NC=C3)=O | B0017993B60A238B_414E0D46D37B0EAF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=CN(C3CC3)C4=O)Br | 70B6D416BEFACA68_4D5CA3E9A79C79CE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCCCC3 | 6E55E3B31CE3A00C_D7039F8F72AD0868_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34COCC[C@H]3CNC4)=O | 8729F9AEB21ECDD7_0B2B53624AB87412_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(CC3CCNCC3)S4)=O | 970E1AE5A15DC52C_CC528E3752988F79_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([S](CC)(=O)=O)C=CC=C3)=O | 4761FFCFB5324BDE_8B142B3495E6111B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(C)C=C3N4)F)=O | 8E94EA47196848B2_96FA7A59D3498109_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4CCOC4 | 9FBD501DE466A343_D2F29B60DF1FDDFC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C=CC=C4)F | E1E51A5266C08F1A_1F246A9B12D829FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=NC3=CC=C(N(C)C)C=C3)C=CC=C4)=O | 5F9944220812A005_A28460C6AAB1710D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=CC=CC=C4 | DF5E20100810B149_C672691DC27E67FA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3=CC=CC=C3)=O | A62DB4736D1E731D_BF2E35275FEE4B8C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(CC(O)=O)C3=O)=O | 6E01A83FE905F969_023DBDF805014A01_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCCO3)=O | 1E85C724E13F2586_44B4B509397B13BD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)C)C#N)C)=O | CF2590403EEB7F97_19ED38A2709E4584_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)Br)F)F)F | AB90B893013949B4_6F64A2D790CD14AC_6038_UN | 26 |
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