smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=CC=CC(=C34)OC)=O | 4582C126E734B63B_B7B2DCAB367B8AC5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C4=C(N(C)CC3)C=C(C=C4)F)=O | 0D8B918366DC00B9_07B8D297899344CF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=CC(=C3)F)O4 | 7D250F78547742DC_6BE3BD414DAF986C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4C(=C3)CCCC4 | D70681C22034CDBE_895F6665BCE20D8A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C4C(=CC=C3)C=NC=C4 | 2BF3EC9CA41D466F_8D77CA703B824E0D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CN3C4=C(OC[C@@H]3C)C(=C(C=C4C5=O)F)F)=O | E438B0E9E87ED195_4E01C75A033C462C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3CC3 | E21EAC961202764C_F705F5C6648674E6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CC3CO4 | F81E8A4D383210C7_010CF7F0C8433D50_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)C=C4 | 646B7A0175C0B6E3_46F853F9C179B6EE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC(C)C(=O)N3CCCC3)N=CC=C4)=O | D16698EEC94F4F71_682CE309617E1FCD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C(C)=O)C4=C(C3)C=CC=C4)=O | 8E1414540C445D67_A8C739FC9828693D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(N)=O)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | 522DBF8C1D78962A_03AD9020EDD130E0_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | 29CD3DABE4A5F31D_018EFA2F5BBDFB21_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=CC(=C(C=C3N(C4=O)C)OC)OC)=O | 6E995EF862774ADC_A0D99F709DD6C297_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C(N=N[N]3CC)C4)=O | 0AA4B39B002F6787_15E81735BA74F0E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=CC=C3)=O | 6DA095D87CE7AF0F_65B57172DF4F1226_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[S](C)(=O)=O)=O | A9937A71A9BE6D72_3599208759A08109_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4=CC=NC=C4)=O | F4D26EA89E918BA0_0B2C74FE7EB434EC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(N(C)C)=O)C=CC=C3)=O | D457C1F94A771495_4DA83F3CF8F8C94F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C[N]3C)=O | 9C85F54DBF5F97FF_85B1F875AD8B8ACF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)Cl)Br | 7194A67673050BAF_014CFD98FBE3BB20_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N)S3)=O | 301C205A739C2B70_E4D0DADD802F4814_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4=CC5=C(C=C4)OCO5 | 81135A4D3D93D681_4D7560C7B107F2F7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OC(C)C)=O | 2B233F37A95FC792_5399639B4C6C66B6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(NNC3=NC(=C4)C5=CC=CC=C5)=O | C90CC33C89183145_869D69DB8745452C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCCC=C)=O | E264D089071F0B40_F180A9E8A4C19A41_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=C3)C(OC)=O)=O | D9A3468138D32AFD_0C03C23C46A5DEFE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CC(C3)CC(=O)C4 | 0893BA75D0D7C320_EBFDBB288D97EF01_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C=C)=O | 840AE107C7C54FEE_E7851B2B01DCEFEB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)N=[N]#N | E032B1824FDC80E8_8B9BB20D65B64A96_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=N3)F)Cl | 099B2831C9032A33_4D89EA8A76D589F7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C(C)=O)=O | 7CF67C8C67FA9E9A_F22DB085325F531D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C[S](N)(=O)=O)COC3)=O | 925FF3B789737DD3_9026F060F4402DFE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN([S](CC)(=O)=O)C3)=O | E10108E5CF7DE77A_36F1450B07B95C53_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=C(C=CC=C4F)F | 956717092E2F4854_59D211ED22D74754_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)ON=C3)=O | 3601B206F6901C46_9953B4B4EAAA4CAE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(C)S3)C)=O | 702C1017F64574DE_5F73BBCEA121DE76_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)OCC4=CC=NC=C4 | 392614A32F5C915D_C67BEA7417A2E747_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(SC3=C(C)C=CC=C3)C=C4)=O | 78AA7097028D7BA4_2D66924766A2DBD3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC=C(CC)C=C3)S4)C)=O | 1EE9AADCBCB249B6_652721A66E5E9BFB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)C(=C3)C)C)=O | F3C11E3963CE2A7B_AB8D6BD7634B0405_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=CC(=C(OC)C=C3)OC)(=O)=O)=O | E299D6DBA49AB337_0462A15E63A13707_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(C(C)C)[NH]3)CC4)=O | C86BF3665CD5DE04_4979ADB55B8214BE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCC)=O | D498C785DE034858_F589CFE0DB8496B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C4=CC=CC=C4 | DFDF26595C7312F5_042B43A656E258C0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCO4 | 58FE9BB3D347528C_6715994504E41D14_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N(C)C)=O | EA1FB3742BE44AD2_ED544FABAAB5D04C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(C)C)C=C3)=O | DA663C0FA226A327_6DF7B7FBFC3A2A8B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)N4CCSCC4 | 50952298B27AA4D1_5A4B1AF087D4311E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C[C@@H](OC)[C@@H](C3)OC)=O | F863D151871DC021_2B0B078DAC0C13A5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N[C@@H]4CC[C@H]3C4)=O | 74AA13CD3E1161AB_030D42084CF01218_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC(=S)N3O | 003E4B22D7D5BE55_89DF3D9EED2AC72B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C4C(=CN=C3)C=CC=C4)=O | 7B6B06BF85AD6F93_9F77FD6080C63C07_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=CC=NC=C3 | 37DC95521C309146_A25EC6F064EEAE2D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4C3=NC=N4 | 5828072CA7CC3FC6_D4CC9E1C83E6B3F5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=CN=C3C4=CC=CC=C4)=O | 7A0D0FAE263BC09F_E494B1576E4B6B1B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NCC)(=O)=O)C)=O | 046B1CB836D4873F_07BC87E513A8572B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)CC3)=O | FD2B3593C3A21313_AD47C426610A914D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)NCCC(C4=CC=CC=C4)C5=CC=CC=C5)=O | EE4D9B194839C428_0C5DA587B6778A73_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC=C3[N](=O)=O)=O | 198C313E253D34AF_D534519F18F94D9B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3C(CC)CC)=O | 602F0F1358F6A66B_EDAA8A6F698787BC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3OC)C)=O | 81D3F6FBFE74F22B_0DADAC564B6362CD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OC)OCC)=O | 2ABD9D7E2FA70B2A_866DF37DE286E63F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)SC4=CC=CC=C4)=O | 816C871CC0324BFA_ED795F369482E2E9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C([N]3N=C(N=C3N=C4C)N)C)=O | 1BE31539ECB15620_B224B593912FAAB5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CC4 | 598AA02F06667888_74BCF1DC0AF56A5C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C)C=C3)[N](=O)=O)=O | AAFF3E4325EE4A86_949ED3628F979589_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC=C3)=O | 5985726C55F01097_B344F9A8E844050D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC=C3)=O | 6ACC30209F21233D_F3C43439CEBFA72E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CCC3CC3)N=N4 | 397480FCFE6F2C32_DF36F09BAE5A7791_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)CC)=O | F9ECC0AB96F50F77_D9C4AA965BFDFA19_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)[N](=O)=O)=O | EE644EBBD03323A8_985E8FE090D00A9F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CN=CC=C3)F | 83A5AA9E58325002_6C9E0698D22724C3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C3C)C=CC=C4)=O | 4BF38E94C3461F39_E3C44CBA834EE771_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CC4=CC=CC=C4 | C334117FD7FE4774_4776D5F490296F08_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OCC)=O)C(=O)C)=O | 65C38EFB14F598FF_1E06494416DCAD91_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CC(=C(C=C4)F)C)=O | 2B3912D1F5998ABD_1B6C67A3E356A620_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=NC=C3 | 2C596A19E0EEA581_DE4A4F8F7B383DA4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3F)C(=O)O4 | 2634A35AE2ADF474_611E17CD08A3EAC9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)N[S](=O)(=O)C)=O | 2995EDC399801F36_7343CC363256EB48_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)[S](=O)(=O)N4CCCCCC4 | A883B1AEAC85F703_BEBE69A215A17815_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC[S](=O)(=O)C3 | 2CBB52C08BEC9D49_B4E05F22463C094B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC3C)=O | 7689747EFD9177F9_E1D2D789ACCDA9CC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C(=O)OC)=O | 39AE86819C80A502_F78DF0515EA5E6EB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCOC3C)=O | 1DE9DE88E0034630_C0F4DFE3BC37B4DB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC=CC=C3 | 84F9F06FCFA7EA87_43411BD8DFD3DEA6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CC5=C4C=CC=C5 | 3801AFD2151E171F_7E9857C64D31434C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC(C)C)[N](=O)=O)=O | 478F7ED0F16A0464_D81B74442A16283D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3 | 139BB2C457E86FBD_ED1760FA138A4C9B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(N(C)C3=CC=CC=C3)C=C4)=O | A466F475F6CFB73F_A039618EE7AC587F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CS3)C(C)C)=O | 37EFB14D837C31AF_D54C0D367FA429BB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OC)C=C3)CCCCC4)=O | E814D1A0E5714207_B3CF0BEF08D0AE10_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(CCC(C)=O)C=C3)=O | 7F25E23F390566EA_9E9BEDC4B91EDDE4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NOC=C4 | 654E26E16C9AB1BF_7A5F6C66277DF5B5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)[N]4C=NN=N4 | 899246A284F01FE9_BC7708A93A18235E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCCCC3)=O | 08C27948F065FF0F_13B2DFA9962A47B2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C[N]3C)S4)=O | DBBD8627AFC624ED_F03CFF839B42C542_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CC(=C4)[S](=O)(=O)Cl | 6E3E54B097E9D271_5F47B842C29316FB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N4CCCC(C)C4)=O | 22A1CBBB7043AA38_163D5394EC2554A5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)(C)C3CC3)=O | E2C8C3E779605FDF_26668097B55233BE_6038_UN | 23 |
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