smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(F)C3)=O | 25F0440CC803967C_84D6C71EEAC6E8A8_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C[N](C)N=C3)C=N4)=O | 5FACB99703AD1152_EB29D2D31C19E845_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C4C(=C3)C=CC=C4)=O | 0A93F78C55C28F90_D8F8D66CF584C23B_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(OCCNC3)COCC=C)=O | 0E17DE0CCA104F85_720A8AEE16F9E31A_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H](C3)N=[N]#N | 76CD7A5875AD15CA_786E1664059677B9_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(=CC=C[N]3N=C4)C)=O | 67C26111D578D73C_A2E7DBF8F8C395C5_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCC=CC3)=O | 0AAC86FA7326B559_41A28B3D6B285004_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)I)F | 24D5943977BD0BB6_5C66D5598215E285_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=C3)C#N)C)=O | F533B48133C543E3_79E474768E42C612_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCCO3 | 8499A55D63BAB841_88CDE47581B96ACC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)N=C(N=C4N5CCCCC5)C)=O | EEAA8F9D5267E6AC_20CA877876404679_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CS3)C(OC)=O)[NH]4)=O | 9CD73A07A7C88513_CD150F7C8C36D9A7_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC4=C3N=C[N]4C)=O | 31E096B2B06E9596_DBE0D023D762AC65_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(N3CCNCC3)COC4)=O | 93D18253D17FDB04_73F6AF1CB0037941_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)N=[N]#N)=O | 0715EE95F48BD6ED_B49BE4A5C83CF99A_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4CCC(=O)N34 | 1A74440D4B2DFD77_DC6186F83D9A6101_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC(=CC=C4)F | 5C85A66930A58C37_1433E947ECE17674_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)CC(C3)(C)C)=O | 13B5604663637F6C_413E262D42BF0F18_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CCN3)C(=C(C=C4)F)F)=O | F266FCA703DCD20D_F9A32805E5501727_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC(=C4)[N](=O)=O)=O | A751320DF53A143B_D89146CF67186E7C_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(=C3F)OC)F)=O | 5ED86DCE32198969_44908652A08C44DA_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=NC5=C4C=CC=C5 | C12BCF6818C3FDAD_3547B76B6DE1A857_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC5CC(C3)C(C(C4)C5)=O | B7BF88888F7E785F_2E89E03717704AD6_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C3=CC=C(C)C=C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 6FAC3467CF9D08FB_8F8429E2B238B3DB_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4F)F)=O | 672A1725EDD2307E_A05D0766881A21A2_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C[C@H]5C[C@@H]45 | C0D1452F2ED0A9CD_5075B207C6AC9491_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](C)C=C[N]3N=C4)=O | 5DA3C98198554E8D_327B64825C91E84E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(C3)C#N | AB054F8A2C16C802_B55F429BE5F75594_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)C3=CC=C(C=C3)F)=O | 8BE60A72B82E656D_CF0329450DB32ECB_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C4=N[NH]C=N4 | 59514079B8A3C8EA_D253EAE957D19DFD_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC35C4=C(C=C(C)C=C4)CC5)=O | 94DAABFC110A05A1_BC4812448E1C24D1_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)C=CC=N3)=O | DC7814B0277A761E_18E33EE2238ACFE6_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3=CN=C[N]3CC4 | 169F04CBE71F796D_F0C5EC25F26FE112_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C[S](CCNC3)(=O)=O)=O | 687721B367A2C08C_5392488762F9EE95_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=CC=CC(=C34)C)=O | EF6904C7553F7C1F_24B30A2E4D1A712A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC(=C4)C5=CC=CC=C5)=O | F66E5DE2F7A68591_50FE321757B42605_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CC[C@@H](CC3)N=[N]#N | 5C033EE9D90AF4D1_8D82B1E2F3171CA5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(C3)C4=C(C(=C(C(=C4F)F)F)F)F)=O | 3C66652A655CB26F_B3AAAEF49050DAA3_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(SCC)CC3)=O | 36290012BE87F3E7_DEDDF2DEEC01F0D6_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3SN=N4 | B112680AB39E00B3_89EA0BFDB89D3A5D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCCN3)CC#C)=O | 0207FE130D10902C_B5EF145349C41D11_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCCCCC3CNC4)=O | 0EC6FF35D105336F_39F50A5B86016ACE_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C#CC3(C)COC3)=O | 3992A63F63F41159_6DBE46EA30FF8659_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOCC34CCCC4 | 673E8699A7D709B3_4EE8DE6FEB9FC87C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC(C3)C#N | 7053AF7DC52B72D6_EC1288E0ED0EAC31_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CO3)CCC)=O | 8DDA04DBC7BC5703_9062437C14628F82_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)C4=CC=C(C=C4)F | 19634126D1CC77C0_3268DFC678054957_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C#N)=O | 70752F5458FB59FC_4F0E7AE1FD3ABB42_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34N(CCC3)CC=CC4 | 49057CFC1B4A53D1_C28AB895058AF062_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CC)C=N[N]3C=C4)=O | 1BDAFB66DAE2C9C3_1D5BE7AF64AC3D18_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NC=NO4 | 3FCCC1AAB335C4AD_70C72FFED02E3DFB_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=NC=C3)OCC4CCCCC4 | 61DDFBA67FCDA9F3_FDDF4E4D37864D92_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(N=CN=C3)[NH]4 | 5656072318A87269_5DB41C0FD1D90E71_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)N)=O | B4D2FD1F3C2C2427_CB3784E272AD94E8_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC4=C3CCNC4)=O | 389B7C7F1CF3C130_376B385FB9BA7E22_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=C(C=CC=C4)F | 464F63DD32D8AED7_C9844911327EB884_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4CCCCCC4 | 639451A44653CFFA_5E64116EA9083E0B_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4CCOCCC4 | 7DF8CD0958D7BCC4_4462A2DA48C36959_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)(C)C(C3)=O)=O | 1D7AF7BEB67AA65A_90B2AB89DB91C51C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[N]4C=NC=N4 | AECA3374DE6D9E51_227C5E6A3C18D3C2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3C4=CC(=C(C=C4)Cl)Cl | EDA054913A2B563D_FB883366E30FCCF9_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)[N]3N=CN=C3N=C4)=O | 96AC057E4B69F9E2_FC454E0ED943F7D1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(C(C)(C)C)=O)=O | D0D84F7394971659_D6B7856674406ADF_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(C=C3)C=CC=C4)F | 60D90500FEA1E775_D34C566668B59A36_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(C(C)(C)C)C3)=O | 2E1AB65765ECC298_4DCB9D571B640BCD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)=O)=O | 0FB335E7BD47A145_7DB20F8F0FD8F5E0_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(CC)=O)C3)=O | F1BE0DC3A031BCF2_E9520BCBBFC4046A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=C[N](C)N=C4)=O | DA91B09221E3755E_D622EA0E7A1B4B3E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C4=CC=CC=C4)=O | 5531E9B3F464133D_1525909BA96193C9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=N4 | 27903BFB5421F32D_A323D76ECE759B64_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)Cl)[N](=O)=O | E0C93125515A6BA8_732E6F09BF7F4EC2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3N=CS4 | 38CFF52064536FC2_81483D0E647C6667_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4CCNCC4)=O | 482F5BE115FF85F0_3D7C47F1D2AA8444_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)C4N(C)CCOC4)=O | 86CA353F54D13DB6_7B2517824D9DBC95_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=C(C=C3)F)=O | A1CF4B666A6A7432_F9F1EBCDF5C6E8FC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=C(C=C3)C(C)(C)C)C)=O | 43B7CA0229D6A610_C1C62DA4FC22AAAF_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC(=O)NS4 | 34C0A41CD39F1358_C48E0602C7C1F692_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4CCCC(=O)[C@@H]34 | 1861E14DF3B53221_4FA43B6A5F54E638_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)SC(=C3S4)C)=O | 684802149D46F3F1_81AE38C9488E4765_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4CCN(C4)C(=O)OCC5=CC=CC=C5 | 1A7979F9C01FBE0C_A43F1A34C4E5668E_6038_UN | 38 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(O)=O)=O | AB277E0BAE259780_341613B9A7A55023_6038_DP | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCOC4=O | 2CABAA003F6FEE8A_C65E26C302BAA908_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN4CC3=C(C=CC=C3)C4=O | 4B9DFC49BBA4C750_A985FB2961D555C2_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CCC=C)=O | 8963F3FF85D61E26_0DB75331DA6055EC_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)CC=C)C=CC(=C3)[S](=O)(=O)N)=O | 19F0EFB35A5C7D1B_66759130526B2743_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(C)CC=C)(=O)=O)C=C3)=O | 8FBFAA0C7F6B44C2_88E31D49C463A2F1_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)CCOC4 | F312862000B37F74_4501461C2830C0DF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CC4=C(CN3)C=CC=C4)=O | CAFB28BCB28EE743_D91B0941D292E265_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OC4)=O | DE627B21319124AE_0B348764ABA60F79_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC3=CN=C4 | CC3EEB99BE3FAFE4_67AC6A540DB9BBE8_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C4=CC=C(C)C=C4)=O | DA079C743516873E_7DCDBC1C49C3C5DE_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NSN=C3 | A342DDA209AC6DB7_0062748FB2A641FB_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5CC4(C3=CC=C[N]3CCN4)C5)=O | 107B2443A8BE1DD3_8C2D90ACF5622F07_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C#N | 1117D040F80BA9C6_706A9B3D8BC5D21C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4COCC4 | 93F0A8CF016A4A37_8A83C73A0903A8F3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C)C=C([N]3C=N4)C)=O | 2885C0379F5C8240_BC0EE31C07C121A5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNC3(C)C)F)=O | A5D451C53B6AD208_D52D71A2C376CEBE_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CC(C)CC3)S4)=O | 2521A23B5523AF00_FAD07FE9F8DB8CB1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCC5=C4C=CC(=C5)C6=CN=CC=C6 | 01DA75261090E536_0AF7C47A793E844C_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=C(C=C3)F)C4=CC=CC=C4 | 329C3D7F60CA95A8_D83572D38AC49D56_6038_UN | 33 |
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