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)OCC(C4=CC=CC=C4)C(F)(F)F | 8E17555C1AEF8417_B9422CA858238ACB_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCCCC45 | 978E7451991857CE_B5B3C1F0AE3C1333_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN4CC5=CC=CC=C5 | 731631C47A616E7C_1834A528AB1F37D5_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC4=CC(=CC=C4)Cl | 8B6C6E1E4CB0609B_3351943F0E278755_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C)C4 | D982EE67F7FDD1B2_78A21869BB7B1F8D_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OC4(C)C | 0BD1B27BC482E93D_A0049EE16B308D45_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OCC)CCOCC4 | 1244C3F8099B4CBC_4858CF60929A0338_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OCC)CCC4 | D5BB75D6CFDC9D28_04F62806CA803095_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCN(C)C4=O | CBE9B80B0DA4AB99_C78F4026DBA24306_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)C=C | 414FB958EC697C5B_7F26DF00D2831582_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(C)(C)CN4 | 1576FED79D880C60_84CBC94CF1FBC205_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCC(C)C)N | 05DC0D4241585B58_AB9340BEC64AE558_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]5CC4=C(C=CC=C4)CO5 | 96AB1C610A158DE2_5D3E0C2A2C9EEF66_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)SC(=C4)C | C8B36C52484DED5A_871B0CE544D0C28D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCOC4 | 2621589B7ADC3520_45F391CB1185EB6D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCN(CC[S](=O)(=O)O)CC4 | E86B5CDAD7123ACA_290762ABB8BEFAE9_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(C(C)C)S4 | CF8AAA6C7E02CC04_668F4C435DA09519_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(CCCC)[N]4CC5=CC=C(C=C5)C6=C(C=CC=C6)C7=NN=N[NH]7)Cl | 392A49F4C4772109_C3EBBE4C58E1D8EB_6031_UN | 48 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCN(CC4)C(=O)C5=CC=CC=C5 | 8F0EFAA97EDD16FF_75D9A97A2C60E544_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCN(CC4)C5=NN=C(C=C5)Cl | 5B8FEE536815015D_A0AA177AE04B9728_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)NC4CCC(CC4)C(C)(C)C | F0CF3B55E6C6C3EF_A90FD0A31BC6D1BB_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=CC=C(C=C4)[N](=O)=O | 346CF911F53FBE0C_02A96D0F1BBF082D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CCOCC4)O5 | 04F8EC51A58359AB_D54F2BAA59EA99C2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4)F | D0DFA94FC4EE08AE_0D0C6CDBC86BFFCD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)C4=CC=C(C=C4)F | 3DDEC1FB800C6E21_2864317E06E4BED5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)F)CBr | 5FBFE8AB477CE97E_AE3EDF610364C55D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN4C5CCCCC5 | 50FBD4E03DF71343_01549D545F43972A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)[N]5C=C(CN)N=N5 | C11B528ECBA3AFC2_8F73EADE33B2CD65_6031_DP | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)F)Cl | D371064789CA7AA4_0401C9202F27EAD7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CC5=C(OC4)C=CC=C5 | 949CBDA2DFBF460C_E3CCFA10D6957949_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4Br)OC | CFDD52E8F3C98B61_E49BD2C78F9CDCF2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)CC4=CC=C(C=C4)Br | 506F10FD87C94C89_FEBEB1F939E0B575_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)CC4=CC=C(C=C4)F | 656BB5ED794B5FAE_1F0881F12EC65801_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CCOCC4)CN5 | EAE7E9DF8C2E2D55_E0D5CE2AD592D0EB_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)CCCC4 | 3EE4F8B1054186DB_97648271B5718920_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=N4)Cl | 5FAE5EC5F8938D62_43731B245C16C42D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=CC(=C4)F | C0579EBAD6173B7A_41F815F115E64145_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCN4C(N)=O | D7F225E492393443_DF706B5D1D94586F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(CN4)(C)C | 1576FED79D880C60_B86C1AE25D0D86C1_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=C(C(=CC=C4)Cl)Cl | 83C9F01F15FF9C6D_BBB74EF5A03423CF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N]4C=C(C=NC4=N5)Br | 6F1A11B1AE756075_14850FD44874BBC1_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](CC)N | DF1F49679F2323A4_5720D89021B28DEB_6031_DP | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCN)(C)C | CAA95A663EF771B9_2310E249CFC1DCEB_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC5=C(C=C4)CCC5 | AC7A0339E6AE44EC_A137521F9A325C9F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=CC=C4I | E79D88977B3A1CB1_FBDFEA210663781B_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4[C@@H]5COC[C@H]45 | 42B6E66E11DB560B_869687751EEDEE97_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4C)OC | B035CABCC848498F_E37C10B1151B1CBC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C5C=CC(=C[N]45)F | 77A783E54399CE87_D924E5A5B1A2A0FC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4[C@H](C)CCCN4 | 684B9F7DB9272052_1DCC70EA2C4300D6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NO4)C(F)F | D387EC66AD9BE360_B76C7BD9F6C6288F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(S4)C(F)(F)F | B5B561A2A733BD80_F3D85653C0711BD2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C4)CO5 | 1EE38A8E2C393B3E_5886F2EDAA0F0306_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC5=C(C=C4)OCCO5 | D368990F992F6ABE_A53AA8BA02B782EB_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CN=C4)Cl | EBB6AAAEE289C94E_6015C2258295F279_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@@H](C)NCC4 | 8AD52A61D6726466_F5DB03C434CD5B0A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=CC=CC=C4 | EFFD0BEBE3CB475B_992ECE3AB386C704_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(O4)C5CC5 | A60839317019E9BE_4C53006779B16F7A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC4 | DEBED5B20E17901A_BADA883A731F82A8_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC4=CC=C(OC)C=C4 | 983B1CDA78156178_5E3CA0CE9532A509_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=N4)Br | 491A0776F8FDF49E_8671DC62B9569847_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC(=C(C=C4)Cl)F | 5A112E3672ADDFAB_34A05CCC4A014C7D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C(C)(C)C | 6438FCD367E1DC5B_BD3FAB7719F05434_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4C=CC=CC4=CC=C5OC(F)F | C39ED3BABC86CC4E_12D82B52684179BF_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CN(C4CCCCC4)C(=O)C5 | 11FBD5CB57E2932A_A6913DF93E5C0568_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7 | F98FF0CA93B3B1BC_9994880A372EED19_6031_UN | 42 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CCC)N | 50B48D755CB13460_12C08CE9FB331EB3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(O)=O)CCOCC4 | 6F902D102E8C1C0B_CDB10E0392F5CF4C_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=CC(=C4)OC)Cl | 8624E59E75D9139A_F5587CDE0E2E9CE1_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[N]4C=NC5=C(N)N=CN=C45 | 4758E69777735B64_15D75AD1F047A75F_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CN=CC=C5 | A1D2F7B3FB95B889_B10B7CBBCD6A714A_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4[C](=[C]=[C](C)C)C4(C)C | 55A5905EBF02487B_41B2171131AD917B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CCOC4)O5 | 2EC9FED5D84E560C_DD62785682D7BCDB_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=CC=CC(=C4)C(OC)=O | 04836918A4CFA117_84B18615EA99DC87_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C=C(C(N)=NO)C(NC4=O)=O | D15BBBF23E30A3F2_4912A62EDACD3D4A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CCC[C@H]4CNC5 | EF02703FF5588F69_2B9D175AFA4FFAF2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CCCCC4)O5 | 84B0C295A9E599F2_CA258F681C825146_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)CC4=C[NH]C=N4 | 32E8E6D6AA25284C_04D0B5AB7AEB7D82_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC=C)CCCC4 | 221C386E3F180EA8_7367D1883188C48D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCC#N | 30DCD42E244B2632_878DC20E8D2B828B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(=C4Br)C)C | 2C43AE2E851BCBA0_DB5929E608F81029_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]4CCCCC4=N5 | 45790E026655D43B_969192109BC85AF2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CCC)C | FD4D208D979D35A6_8270B1117F7806BB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCN(C)C4=O)C | 1C7BE71D97ACE9CA_EC0863B262866A64_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N+](CC)(CC)CC | EB7DA4191A8ACBE2_F4DF0B2B2A6FDF79_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=C(C=C4)Br)Cl | 2D93B562F6ADBA57_F006E276F5B4FBEB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCCNC4 | 39406993DBD057DD_0549EEF25801653D_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C(O4)C5=CC=CC=C5 | E10AB33EEA75E50C_ADC238D002211129_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(COC)(C)N | D9EAD6E96E673E2F_301857D22A2B0697_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(OCC)C=C(C=C4)Br | 0841CFAF64ECE289_ECB8B4B5B80FBE9F_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCCNC4 | 09EFD7E58EFE4CBE_61E538F6BB03FAD3_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4OCCO4 | A8BDE4403C6B7FF2_EF1A829256D1C31F_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC4CNC4 | 356EC0403493A417_F6F0617D44BE36F6_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CC4(CCN4)C5 | 20BBB74C7B8D050C_DD0651A2EF0ECB0A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCN(C(C)=O)C4 | CFCC688822300FFC_A25FD587760ABFC0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(C)O4 | 47FE3BC3BB80C7E4_00EDD2FA304A9212_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C(OCC)=O | C569133095D79208_4DAF36F8E10DC0C7_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCC4)C(F)(F)F | 3ED7CFCF0F7FB1E0_254345FAB1392BA5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4N(C)CCNC4 | 1A68360AE3A53EE9_5AED31E945181C0C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=C4)C(F)(F)F | 58CE061028750F8B_6640E7CD57546CAF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(F)F | 2FAFAA95822B337F_F54BE9C81396E7D3_6031_UN | 24 |
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