smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=C(C)C=CC=C3)=O | 9533CF49689A282A_43E0378C2A853B4F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC=C(OC)C=C3)O4)=O | 6DA82DA2CF639BCE_09762B4A596E9D84_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)CCC(C)=O)O4)C)=O | C845FCD09084D193_E71B956A0E30C6F0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CN4C(=O)C5=CC=CO5 | 2E0A291F5D0AFE23_90E9898159E7EFAC_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN([S](C3=CC=C(C)C=C3)(=O)=O)C4=CC=CC=C4)=O | A770F918DD224D1B_6AE22382A4367F08_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N[S](C3=CC(=C(C)C=C3)C)(=O)=O)C=C4)=O | ED2DD56349842167_DEF2A50B241DE81E_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)SC4CCCC4 | 4978F6A7E0145A07_C20F70BF00CD1625_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=CC(=C4)OC)CC5=CC=CC=C5)=O | 8347B5F1E9D5C71F_5F57E58C9A7D4EBE_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)C=C3)CC)=O | 93400543BC8F9960_B2DF1EF9EAF9266C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OCC=C)=O | F4221D0AB8EF787B_B72126BD8EFBAB50_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3N=C(C)CC3=O)C=C4)=O | CCB88FE39631F9A0_43801E89D3DE57EF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NC(=NO3)C)C=C4)=O | E1A416162E5BFF7A_FBCA9CACD226071F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)F)[NH]4 | A192E81B20EB3287_9A43EA20A5C4B8A2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)CCC)=O | 77D58B41A36D7F3D_CC619CF1C21F0DEC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=NN(C)C3=O)C)C)=O | 4DE45D386F9942BB_587AB48309ECEC20_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N[S](C)(=O)=O)C=C(C=C3)F)=O | E20E5529EE31DAE1_F08CA8F10ADE5656_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCCCC3C)=O | 154AAC1D12A8505C_1115366ADF19A780_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4CC)C)=O | 41C8A514542B9B10_7EAC012643561D9E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CC4)=O | D210CC2AC6FFB131_723A1ED1EF442232_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=N[N](C)C=C4)=O | B626385275BC81BF_0C6635E4E55F7D6B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)N4CCC4 | ADA58AD3929477CD_BD587CED1F80C988_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](C)N=C3)=O | D97B0B6F68216184_A1A0F1490D541B60_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=C(C)C=C3C)C)=O | 52443125A741FE89_E3381AA8A10FB406_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=C(OCC)C=C3)C(C4)=O)=O | 163B855533D3386D_67C26843949DEE8B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)SC4=NN=N[N]4C5=CC=CC=C5 | 1706499048A8382A_AF21C4DE5514674E_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=N3)C4=CC=CC=C4)C5=CC=CC=C5 | D9FECD7951169B05_E2EB0D6F6DF8470F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(N(C)C)C=C3)C#N)=O | 234AFC3B76124F9A_490BDE164BACD111_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC(=CC=C3)C)=O | 2A01A3BB1BA8A35B_7FC0D20484CC5E54_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C=NN=N4 | A106B1A6A59E658C_6F389F6ECD88E9F2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CCCC3=CC=CC=C3)=O | 7498D18CAF80BC0B_1A06FC35013F45EA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)C#N | 5E5EAB1C5CC35B36_4A6646632E29D03E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C=C(C=C4)F)F | 9C223E113183DC64_B7E594DAB6AAAA45_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)NCC#C | E2712FEE37295066_98A50138EFD2DCA1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)NN4C(=O)CCC4=O | 0E5F3D76DD90CCB0_70CBD58362442479_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OCC(C)C)=O | B63556D5650C2882_9A97A0F859745CB5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[N](C(=N4)C)CC5=CSC=C5)=O | A68AC600F3195506_37A4ED342C406951_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)COC4=C3C=C(C=C4)[S](=O)(=O)Cl | 244B5FBCBEEF3599_3B88F59AB9E3BC74_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NC=C(O4)C5=C(C=CC=C5)F | 941E3DA762AC2ADD_83964C5CC9A77930_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C)C=C([N]3N=C4)C)=O | F027F21026130875_189E67501E085806_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C3=CC=C(C=C3)C#N)=O | E11680C487BDC746_77D720C3E1A91DE0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N](N=C3)C4=CC=C(C=C4)F)[N]5C=CC=C5 | 758D00F6C9BAA012_4BF288F071794E52_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4=CC=CO4 | 9951A03AB9415579_19F86F44E1733F46_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NC(=CS3)C)CC4)=O | 3F6A6CB230A6D507_1554B23473A6CB86_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)C3)=O | 7FF3C2FB7D00CCE5_A0191BE3E4CC275F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C[N](N=C3)C4=CC=CC=C4 | E33A667DF423E294_EA98C625A11E906F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CC=CS3)N=N4 | 06054A45189CC69D_A89F9774DFE583F8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C(C=CC3=NC(=C4)C5CC5)F | 81EF78D10DD5133F_440F1A38587AD32F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3N)=O | BACD3208A23331DD_736A9780E2D90DAF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NN4 | BA8BD9D15EB749D0_162B209AA42CBB4D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=N[N]3CC)=O | 697BA2D0341058DF_0DC63A0C9CA31F54_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3CC)=O | 355825A02CBCCE7C_F18D7FAF963637AA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(CCN3)C=C4)=O | E2478A2124AED827_6BDB9DE7AC1DEB37_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CSCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 89E919D2054FF88F_28BACDEDFB7D78BB_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC4=C(ON=C4C)C)OC)=O | AC47EC9BB8C5821D_6E58B5107AC8CC88_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=C3C=CC(=C4)C)=O | D11DEC1137C882D3_A6A11C9740F324B7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC5=C3C=C4CCCC4=C5 | 925D0FAAC82C60FF_9D0D33EB789B6C93_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)CSC5=NN=C(C4=CC=CO4)[N]5C6=CC=CC=C6 | A06FCF922F3BA101_6916F8F9157912CB_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C3=CC(=C(OCCC)C=C3)OCCC)=O)C=CC=C4)=O | 2ED0C3501FD48025_5D5254704A11C860_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C)C=CC=C3C)=O | B745D24F49AD3BC6_F007693393090782_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCCC)C=C3)OCC)=O | C99F99B993747F4E_86E1843C0AD42099_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)CN5C(=O)C4=C(C=CC=C4)C5=O)=O | FE777D73BF21E51A_70623984DC6BE0E5_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3CNC3)=O | 828699AB1452CDD9_48709722CFA7EB66_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C4=CC5=C(C=C4)OCO5)=O | DFD849B1C7FF5C8A_EA57F45B8CC96B7E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(OC)=O)=O | 7C1531B6B32FB02A_8EAC6857D4154ADC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)=C)=O | 1FF2EE5F0BDB9434_AB9D68BEEECA5C35_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=C(N=C3)C4CCCC4)=O | E19DC9643A655BB4_A33F295D7B42BAAD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CC3=CC=CC=C3 | ED2A4B305CE07E90_231E9B1EC228EEB0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCOC3 | A63012334251A199_473B4665293B9AC0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C)C4=CC=CS4)=O | 80A06F478D7F7B3A_ACDB9E6E0AC62996_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C(C)(C)C)=O | 699EC772C51711D3_37065E53A480F590_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)C4=CSC(=N4)C)=O | 884DBC9A0953C2AD_94A4C51479E78ED7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)OC(=N3)C4=CSC=C4)=O | 3BDE0E504A053A02_97757E3F77BB6748_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3CCCCC3)=O | 460733AD17AF38D7_0E11FF4EAA8288EE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OC)N=C3)=O | B26B5D85A1861A97_56B3BCBC3C250458_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=C(N=C3)C)=O | 4401E52BA65AB8C1_177D1BE44444FC29_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(N3CCN(C)CC3)CCCC4)=O | D8975B255A715745_48376A239E68111F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3CCCC3 | 5B8EC582EBD39AAF_1315613607129B95_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCB(O)O)=O | F89696F849668786_F81D431519C708BC_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(COC)(C)C)=O | 55C843B4A75E6CBC_7340C6077964C6D1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)[N]3N=CC=C3N=C4)=O | FCFAC3C7DA31ACB3_6F5F88E1185BD16A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[S](=O)(=O)CC4CC4 | 8EDF6664A14073A2_A9811F1B3207E881_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C(OCC)=O)=O | 93218021F485AC4A_74A3CF6D8C16BEEA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NC4CCCC4)=O | F2B4B41B1F8FE54A_4079145D7FC50402_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3N=C(SC)SC3=S)C=C4)=O | B9AD287930F95289_36BEC296F0055181_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5(CC4=NC3=C(C=CC=C3)[NH]4)CCCC5 | 48AE14E7DAA49AC9_8EB5B5CCC9B304AE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 68038A5C3A766A95_352C25F88BA496A3_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CN3)(C)C)=O | CEA4E9630479E26E_05299BCC99D57666_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC(=CC=C4)C#N | 1CC3CF019FDD210A_0F24C94CC3FF2D85_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC4=CC=NC=C4 | AB6A7F556CA67BE0_AA51456B5D15D513_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC4=CSC(=N4)C)OC)=O | A2246BB7301A4023_5C868095F1515269_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(CC3CCCN3CC)C(C4)=O)=O | 3D05C1364B859233_CE0C719D28A216EC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC=C | FE320AD1E9EA695C_964C8485051D27AD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)NC3=NN=C(O3)C4CC4 | E3DB9268E6D2510A_DB34A2626EBC778B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H]3C)=O | FC8C532E13CC025A_08B94F90C4A202B5_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)SCC4CCCCC4 | BBA2569CCE8D36B5_3248F83F42F5138D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(N)O3)C=C4)=O | 5B8DF24F14D20F9F_FD6F48AA3D1D5FD5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NN=C3)C)=O | 45D9A56F6FE21E7E_B7DC32282A78C4E3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=CC=C([S](C)(=O)=O)C=C3)C=CC=C4)=O | 88E554B350697C1C_55ED0F21679B707A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCCC3 | 1ADAE9455D0CD90C_EC2C16B709BF83BD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)SCC4=CC=CC=C4)[N](=O)=O | 92CCF6DC46EA47B5_7F80AE08B4C85011_6038_UN | 33 |
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