smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CC(=C4)N | 32B86BBCCE521359_F34883E2C5A78E9D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(N)C=C4 | AAEFC88D8366C5BC_7C91C43F6B178F8C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC(=C4)C)Cl | DA89887550EE3C34_9F0A9DB14F183E48_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)N4CCNC4=O | 192A330D262B945A_1272170B291C1E40_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCNC | 9EBA041D52FE95B1_3EC1C4CA3D19A5DF_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4([S](C)(=O)=O)CCC4 | 81418FF65F67246A_9B163074C2D01CF4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)OC(F)(F)F | 820AAB8BA83D2E72_E981EAEE3593F1D4_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC(F)(F)C4 | 098A960A90FE779E_16AA097110DC2A1F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)(C)C4=CC=CC=C4 | 8F864C1A592E3CAF_AD2487E549054C54_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC4)C(=O)OCC5=CC=CC=C5 | FD731CC54BEC37D6_8BB4D783F0360A24_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(=O)N(C4CC4)C5=CCCCC5 | D529B46C3CD769AC_4D8584112D3AE063_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC(=NC(=C4)Cl)C5=CC=CC=C5 | FF82319588FCAE7A_D6079B26B1F5B54B_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCNCC | 9DBC54021EBD3E53_520008ACB375101D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CSC=N4 | A05CF233A87FC49E_D386E9084CF2DBD9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(SC)CCC4 | EB80C3169F6A645A_1C4B46F07D6D19DE_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4(CN)CCOCC4 | 7E24E73D2D2AFDC7_B1498ECFED7873DC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCN | 3B9A5CF7B6ADDA75_C7CE8B341113DB27_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC=C4Cl)F)Cl | 8737A1A99559E954_F9D1759566F63952_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4CCC4 | 9D3836BDD06EA813_E14DE5D90AA8BF45_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CC5=C(C4)C=CC=C5 | 9D8B7EFD4D38D76F_017C6F61FD9A7B1B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CON=C4C(F)(F)F | 18EB4548CFD90E43_87A8E30DC77EB6A8_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4=NOC(=C4)N | EE66B5CA894F1458_B62FAB1F808341A0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCNC4=NC=C(C=C4)Br | 39CA296A1D6BCE65_A5CE9E7BC86F3EF8_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=N[NH]4 | 73F4091675A8A179_DDBFC4ABC2F68A08_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC(OC)=O | 0DE2097D70C8291B_2D3F84C87C4E4373_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N(C)C)CC4 | DA7BE0C5A0C031BB_C9598988EF7A6A6B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CC4)(C(F)(F)F)CC5 | BA8CA09A0255A512_B0E8D9E05EAA1AD3_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=C(C(=CC=C4)Cl)F | F820FC95884E33F6_E050A239AAD053A7_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=CC(=C4)OCC(C)C | 6580622C2C169E24_23FDF2C9EDA95BAB_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC=N4 | 26730FB3AC85773C_98FB1BDBF459D845_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=C(C=C4)Br)O5 | F43C00012B81922F_1234AE7EB51A56D5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=CC=C(C=C4)Cl | 6D49839DE9586F38_D2B36E858ED329C7_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)C4=CC=CC=C4 | EE38DD29B7ED4CC3_974ABE48CA6F2FDD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CF)CC4 | DA24FC7DFE55DDB5_3D607D026C8CA0CB_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NCC)C | B9E913F2841AD29B_F36E02719303074A_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NN=C(O4)C5=CC=CC=C5 | 288EFC30660FE13E_E9C03708BFFE86FD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](C)N | 1E02CACED0624F8E_4D7C8B224B58B76B_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CSC=C4Br | 2EA2839CEA433427_E52418E7F762407E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4CCCC4 | D01EF1C8C80BB19C_D97D8C96E5EFC8A8_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N(C)C)CCC4 | FDD0FBC8DFD32BFC_CDB9B05B1A5CB653_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC(=NO4)CC | FD51DB8CAAEA8853_81DCB75D4B2ABFEA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC(=C(C=C4)Cl)Cl | 85DE26F3CEC99EDA_58E8292FEA9E3AFC_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)C(F)(F)F | 01526F169582D833_796876689E697EB6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)Br | 0EB715B0741F9AEF_6B7565C62990B92A_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=C4)C5=CC(=O)CCC5 | 661794C815B05F65_D891AAC176EB85F3_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5=C(C=CC=C5)Br | 564A41935FB9A6DF_116B95CC1125B5F0_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CCNC4)C(F)(F)F | CF15D30275403DF6_DC5BAC8DB6B90989_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OC)=O)C4=CC(=C(C=C4)Cl)Cl | 04BE18477C582CFC_CA0740FC82AC362B_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4)[N]5C=CC=N5 | AB96A75F4F56B033_DD40BCC20988C263_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)I | BB6161F3317D5C14_0203A35E1DB45FD4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)C4=CC=C(C=C4)Br | 853EE0602C2A3912_B24DA5E0C7938FFC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)CC5CCNCC5 | 5A6812B4E065F9A8_57AA1A3518B0E5AE_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=NC(=N4)OC | 5C61D01C0DB00191_9F504D537783981B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C5=C(N=C4C)CC(CC5)N | 8A73B888EC2F10AE_C7B598B3E8164DBD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4CCC4)C5CCC5 | 73612FF638DD0400_5571B8265396BD0C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)C)C(C)C | 1D8B3241B0CDDA26_6BFCABFFCC76A3F1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCC(C(CC)(C)C)CC4 | B07FD93A954D36E9_E1CBB68D4CB72019_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN(C)C)CC4 | 86B04785CF7CDC69_6F3EEE1D7A0405CC_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCOC4C | 56D0108FBAEB777A_61079E1A3D7815F1_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CNC(=O)OCC4=CC=CC=C4)CC5 | 1C72FA7496BBE877_B698A05C4D09F74F_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)OCC(C)C | 4E4EF4F99D53D17D_A6994D1A65347889_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4)C#N | B071A362C0B352B9_81C41D35DB457E09_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=CC=C(N)C=C4 | 6722EDEB3720617D_8833EBF83748335E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC[S](=O)(=O)C4 | 57F738B9FDDC496E_694638EE4754A599_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(C4)C5=C(C=C(C=C5)C(F)(F)F)Br | A256B35F6328CDBD_1BBE7F8A235E0FAE_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4NCCCCC4 | 224D1A23E3C0F0F6_25E2D4F4986020B7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CNCC4=CC=CC=C4)CC5 | DA8F214F0E5C117A_16347179217FC6A4_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=N[N]4CC | 2F8140C6D9DFD02A_84D61FD911E74BEB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C(=C4)C5=C(OC)C=CC=C5 | BC4CCE2C2B19C971_678C801D6D459149_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC4(OC)OC | 2017DF40ECA239BB_5FD8D5C3E272B72F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5=C[N]4N=CC(=C4N=C5)Br | BBE58A78B8098940_C0520E8F7FECE212_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C)C)CCNC4 | 448687CE0D6C2073_A8DE550270DE342F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC(=C(OC)C=C4)OC)CN | 89C84774505F3FBC_CE2A3FC53D8D2B35_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC)CNCC4 | 5F372AF752CDD1F1_0897F6B4E24D6554_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC(=CC(=C4)Cl)Cl | FA23420228DD3B4F_620FD0AC39709B9A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4C(=O)CNC4=O | 73AA9154B6A97647_BCC858605DC2E8F2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CC4 | 55C6C15BBC90255F_7430FD41E4E17264_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CC4 | 55C6C15BBC90255F_907AFC14E017C18E_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](CCCN)N=N4 | 51B4F7764E73137C_65DE044F02D246A1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C46CC5CC(CC(C4)C5)C6 | 4A1A390C1414F9F8_767C930C86989449_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNCCC4)F | ACC203C9C3096175_15768CA8CFE66E5B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCC4=CC=C(N)C=C4 | E8F8203BA1B270D9_988F0D4B09B57934_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)N | FFB93BC235653B4D_5C5CEE3392AF23D6_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCOC4=NC=CC=C4 | B23F3CEE495B7197_08FE05FFB5BA4F06_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CSC4 | 15471E60DF24BAD7_2A0307EC6E75949E_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCCCNC | 2EFDEFE6188C503B_E3AF7CC1A08639FC_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCC=C | 5465F7AAFD542322_BFD1D481D20AFC27_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=N[N]4C5=CC=CC=C5 | ABF370612DC4E23C_3C93C824A6A9DC93_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4N(C)C(OC4)=O | 0280DA2640ED10BE_43976CACB5BA2039_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCOC4 | 23EA06F421C29357_144F9FD23C8817F0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(COC)(C)C | 3DA51E4B1E3E12C7_E8C474EA850C0D84_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C(=C(N)C=N4)N | CE9DBC2B258107D3_B4B899FEFA9226C0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(OC)CCC4 | 089120D811028B4E_0B9E0114DDDA59C2_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC=C | 32A6AC82C3DFFD69_C6F29CDF57805CA8_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=COC=C4C | 98DF37383FDC521B_088D433C5B01CD25_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)C#N)F | 20C66FCFDBCD9B4A_94ABFD44E9678CD1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4ON=C(C)C4 | 3680BF523DA352AA_608D281985974217_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=CC(=CC=C4)Cl | 2CA696F7F90793EA_34225887B96BC196_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(CN)C4=CC=CC=C4 | EDBD29878346A10D_1F1B3F65543CDF9C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC(F)F)CC4 | 82C338BB5C992328_DA583063ECF3E1F4_6031_UN | 30 |
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