smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC(C)C)=O | 16B149305E054227_824878FBCA83595F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN3CCN(C(C)=O)CC3)C=C4)=O | A1AC4A10BB8A319F_8DBFCB37F987F84E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CC3=N[N](C=C3)C(C)C)=O | D350524F87B95746_8116C7BA83F6C598_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=C[N](N=C4)C)=O | 947CEBE239C94A7A_5FFF8A8245751A6D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=C[N](C)C=C3)(=O)=O)CC4)=O | A6E5318FD45CC7C5_7E611ABF74E85761_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)C)CCC4)=O | B80A066F7FC1E1E1_DEBA79871AA390F8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=C(N=C3C)C4=CC=CS4)=O | D3E08F268146A3AB_A985B96579C1DA8C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C4=CC=C(OC)C=C4)C5=CC=CC=C5)=O | F6E1AFCC634CFBEE_5CC61C92D67CFBF7_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=C(C=C(C)C=C3C)C)=O)=O | FF5C4451E7950D25_88B37A6AD9E4FDC2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CNN4C3=NC(=O)C5=C4C=CC=C5 | 5B4E0BCFFE324A56_302D79FC84D21629_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=CC(=C3)OC)=O)=O | 70D7858E125459A5_0CBE7906B08B89FC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)OC4=CC=CC=C4 | CEBB744823359180_9559626BFC9CA0AA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)C)O4)=O | E164296CE9C89788_90F482D31AE98C97_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CN(C)C)C=CC=C3)=O | 16004F628CF06FC2_09E00C14DEB63CCF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4CC4 | 06B9793CCE100476_7C76C177CCD9FCF6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(OCC)=O)C=CC=C3)=O | BA01F000A7D6CA49_7BEAFE9512CE6A61_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C(=N[N]3C)C)C=C4)=O | 629FAEC3D3D3E681_59593041BD9A9A1D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C(OC)=O)C)C=CC=C3)=O | A7C34C8F51D0F05C_8A7E01122C1723F3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(N(CC)CC)C=C3)OC4=O)=O | E33F56B132184624_8E0BDD5B82316122_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C4=CC=CC=C4)=O | 4F0BACCA581125CD_E919FA8A87658EE2_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CCCCC3 | 20AD3EF1A4E09AE1_A41C0EB77B124D41_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC(=O)C3CC3 | 1AE4C36E7E9FD0F6_F1BA50CFE144769E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=C(N=C3C)C(C)C)=O | D5361131BEA8DF68_68AE412DA1FD31CC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(S3)C4=CC=CC=C4)OCC5=CC=CC=C5 | 83906A93CEEF2CFF_376323DDAF24D2D4_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=CN=C3)=O | 39392FB0800F0565_EA5EAE7141594D98_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C(C)(C)C)C)=O | C862108ACBFF3195_1939D87EE49D7F13_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[S](=O)(=O)C)=O | A0E97BECDF06BE3E_C07F6790533F2061_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C(OC)=O)C3)=O | C247F7154C84C597_B401AB8B8679FD66_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)C)C)=O | 158A0CB2D4D92F4C_3D0E8A91BA1E9525_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)CC6=C5C=CC=CC5=CC=C6 | 6CA03B37FCD706B1_C58A7ADF632C0E58_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC=CC3)=O | BC1C84274A89488B_64C539F0231E6937_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3)=O | FB5C245C5021F9EB_CAE3CEDBC5DAC3CC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C(C)(C)C)C=C3)CCCCC4)=O | 0847C53216B4565C_2CFDD6D3A86701F6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[NH]C(=C4)C(OCC)=O)=O | 4C98AB5541D24982_1A134CD367B2CE68_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C4=NC=CC=N4 | 5A03920F494F0A70_4E72F80F8C556713_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C(=C3)[S](=O)(=O)Cl)CCCC4 | 0205FAC293FFFAD2_F18F09C3D364C4ED_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(NC(C3=CC=C(CC)C=C3)=O)SC=C4)=O | D44042DA44C64822_808D61EF31D3A1C6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OCC)C=C3)=O | 7094DCDC7D2730C7_A7F0056DE0A9DDC6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NCC)(=O)=O)F)=O | 7B9AE59C9C20D6FB_97432CCDF6E38DCF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC=C | 4EA4A129F78BB140_6F251E7D054FE3DC_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C(CC)=O)CC3)C=C4)=O | 8496E637C4F4CA41_24892C07FC6EF242_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC34CC4)=O | C10355D33C7E17C2_C7FD5B3C17A83EB2_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC=C3)N4CCOCC4 | D44482D052B44A04_F8773584E00E8F19_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)COC4=O | F2EC8A17A94BAA54_398CFECED067B1A2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)C4=C3C=CC=C4)=O | A01BD1D2D6533395_653243A11682DE62_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C4=CN=CC=C4)=O | A06D0A946CF8091E_CBF3CCD3684CE780_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC4=C(CN3)C=CC=C4)=O | 7781D32E79D7A135_DC3F2A7DC32A9196_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(NC(N4CC)=O)=O)C5CC5)=O | 52604E894525BFEA_85EA8A9D66411BBF_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=CC=C3)C#N)=O | 7381B0C048B21765_F4943CAFA1F86011_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC(=C(C=C3)Cl)Cl)=O | B6198F302EF77EE0_39BD0FF5C496DB46_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=C(C=CC=C3)C#N)O4 | 5C984C84BBF796D3_032C9F3BB9A10C59_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)[N](=O)=O | 18FB4F597B362277_E280ABE078246345_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=CC=CC(=C3)C(C)C)C)=O | AEE3637CFDC08F95_58D4A9E1C9A06239_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](N(C)C)CC3=CC=CC=C3)=O | 59BEFC96C57E4B1F_4DEBAF122C25C692_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CCCN(C(C4=C3C=CC=CC3=C(OC)C=C4)=O)C5)=O | 3A55C376B6FB6C6A_BA2096AAD27DF635_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=N3)C(=O)N)C)=O | E30C7F41A5C8B827_EBC00EBD6251A11E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=C(CC)C=C3)=O | DF3AEBF77C845862_A23A55C0DE09BCB5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC=CS4 | E3C68B0637471C0A_0FD6F54145BB335D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(C)C)C)=O | 8241B6B639277D4A_D997DAAE6D93F032_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)C(=C([NH]3)C)C(=O)C)=O | 42A81AFA28924187_F6FA21853DA783E9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)C5=CC=CC=C5 | 69DB4E389C3248FA_2E5E3554C766BA60_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C[C@@H](OC)C3)C)=O | 14C88E75A4DFABBE_097793644E009D82_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC=C(C=C4)F)=O | 44B6B48C944641F7_EC2F042F2D9C0782_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(C3CCCCC3)C(=O)C4 | 527EF2D4D5274B56_0FE83C59735AFC53_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=CC=C3 | ABEB0B1C0C14176D_5334C2CBA679267F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(NC3=O)C(C)(C)C)=O | D189792421DAF233_30C5057DBD5933AE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)[N]3C=NN=C3N=C4)=O | C7EFA1B9AA252763_C2ED7AEDD489E715_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CN=CO4 | D6FAA41AD8615ECF_9E39666F2C7D3131_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4C=CC=C[N]34)=O | 8C3B6E97E9948AA6_24CDD207B0EE8906_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=CC=C[N]3N=C4C)=O | DAE22C1D7285AE63_08C2B94D72D64685_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CSC=C4 | EE253F6E78AB347C_539A7130509CC3AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=CS4 | 36F584EC4B3EB012_58CEE132FD9FA03D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C3CC3 | AB7C2423A6CBA9A4_86FC3A61ADCF8973_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C)=O | C8B0605CFA9755D5_3DAC87BF754A8BE6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(N)=O)CC3)=O | 24B09491068BAD06_CBF4557F382E384B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=NC=CC=C4)=O | BB3BB057EC25BF0B_798B48F1F9CC2BE0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[N](N=C3)C4=CC=C(C=C4)C)=O | 1586DE27BE0929DD_6ACD73022B108BAA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=C(C(=C3)Cl)Cl)[NH]4 | 96B0B88D5BF09171_02515FAE81DF93D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=C(C=C(C=C4)F)F | 0A41FE98F5982B27_50D0F4B252261D32_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC3=CC=C(OC)C=C3)C)=O | 1FE0F3AE17A9D9CE_02F6E7213B79B21D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)N(C4CC4)[S]5(=O)=O | B69B9CCF7CED05FC_2203366A2CC63E36_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNCC3CC3)=O | 2A566B142F9556B0_DD9E9E7C4FD3A5D3_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4CC4 | A651F2B78A6F558D_E7E78C1DEDC756D4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN([S](C)(=O)=O)C3)=O | C258E7C1D810218D_141FCD7696376011_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)C=CN=C3)=O | A050EC1CCD7F13C1_F11A053274861D13_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CC3)=O | 16E0A89EA3EA6C0E_30521005E5B6C233_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3CCC3)=O | 560CAC9D3F1B3435_68A0998733EBF2DC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CC(C)C)=O | E0517772158B9F60_6CCB531F61DA9499_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC(C)C)=O | 839C65A09EECE18C_FC9843E3A30C68BF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=CC=CS3)=O | 7078205C520B2076_9CE70573E312E135_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)CCC4=CC=CC=C4 | EC3B6860F5B5724F_AC6ADC0CA7ABDD31_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C4=CC(=C(C=C4)Cl)Cl | CD7C079541EFAAA2_701DD415AC171853_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC=CC=C4 | 523195A91603721E_9CE4ABE71CB2C55F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=CC=C4)F | A88299C4513C5DD5_9D0D644FC516AF01_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC(=C(C)C=C3)F)C5=C4CCCC5)=O | 57DF2DCEB02583DE_E8FE3473AE158BA9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C4=C(NC3=O)N(NC4=O)C)=O | 97BC79D82BCAA80F_990AE71C1122057E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[N](=O)=O | 489B296441377487_98B71B3D2EE3D35C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CC3 | 8FF5CBEA203B8EBC_90548048EDD46154_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(F)CC3 | 6B8814BFBC2B7343_E73D9A002FA1865E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN4C(C3=CC(=C(OC)C=C3N=C4)OC)=O)=O | D9AC1B9653B9B9B9_B80E33FB578526BC_6038_UN | 33 |
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