smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(OC)C=CC(=C2)Br)CN | 2DDAC7598D38DB0C_188F2F9E3299BE0E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(C)C(=CC=C2)Br)CN | 1E406454B6AE700E_B2995DC7CC693176_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(OC)C=CC(=C2)Br)CN | 2DDAC7598D38DB0C_CCFB20891CD23556_6031_DP | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Br)N | A2973D794456EF89_D9CBB2D4E8C3243C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)[S](CC)(=O)=O)Cl | ABED18C80FC8ABAD_546924A8E93223A9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(S)[N]2CC3=CC(=CC=C3)F | 2B74CA94DFF611A2_E367820DA1DFD4ED_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=CC(=C(C=C2)F)F | E84A91CA3B8C6D0D_0D65F46BCB0600BB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C)(=O)=O | F82B765B468A685F_B080DB5C9AB09902_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC(=N2)N | B8CFEE82FF303416_40EAF501CB27A30D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNCC2)C3=NC=CC=C3 | 2851E47641D1D093_3E29B4B250DA0586_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCC[C@H]2N | 19B144C1543A94CD_D7584C5B610EB6A7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)C | A7A61EC796CDA483_4FE4810BB74FE0FA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(OC)C=C2)CN | 3F3116D88CEA5CF1_8F9DB2F8FC84A235_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CC2 | EE503DD97DA9BF3A_226EADC200C3B91A_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=NC=C2)F | 6D37D94F4D5E4350_991C410EEA53B57B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCCC2=C3 | C484D3294543DD58_613C0474A1035E41_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3=CC=C(OC)C=C3 | 68ABE7D4BF31F66D_73E5240C60E687F1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC=C(C=C2)F | 337A94644A99131F_42C0D5E9C87F73D5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC4=C(N2CCCN(C)CC2)N=C3C=CC=CC3=C4 | 1EEBFC3562B28466_4C4CE7DB70151412_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2COCCC2 | 1D6B750EB4ED906D_B8DC3272D4FA43B2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3N=C(C2=CC=C(CCC)C=C2)C=C3N | 3961F242C895557A_69833DF0C51DD7D4_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)C(F)(F)F | F8FD458F75D11596_508ECE6A95B8E258_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(N=C2)C=CC=C3 | C46DFDFA20C277A4_B0D540DFBF59F9A1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)C=NC=C2 | 4FF8845437EE2530_04B96D349BD03420_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CN3CCCCC3 | 53466A9DA75AE632_AA00A541F049B234_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC3=C2C=CC=CC2=NC(=N3)Cl | EDF3744F19D3941F_0358C422800CCF0C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)OCC3CCCO3 | 4CB3C7E81BE52133_84922FE091E9827A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)SC(=C2)C | 16AF2C8EC6AAC03C_A1965087A841BCD2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2CCOCC2 | E8754B8C9F081E91_9F123ED19F87FF51_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=C(C=C2)Cl | C66A709CF79E0E7D_576A7960AC8F3456_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C(OC)=O)O2)C | 499EA1A97B1C2EB9_59F185F671CA9A6C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C)C=C2 | DCAEBFE1405D6AE1_16033F3DE5D27C59_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC2)C3=CC=CC=C3 | EFE3B552741BA884_B1F6D81D4ADCC0E8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC=NC=C2 | D60099C9E188ABCB_C5D61EEF0A63E3EA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)NC3CC3 | D4AA25919A2A421E_D19DEE13DB60C52E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@H](C2)C3=CC=CC=C3 | 8CA2E8F1D2D5CDB7_6DD08D5E546F2950_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(N(C)C)=O | E750C5BBA81C71F3_7590EE6E2B0BCB41_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CNC2 | 4EB17F3F02A4CFA7_DE1B30E527C36AD9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C[N](C)N=C2)N | AEDD24713D52EE06_BBF422E8ED3109E9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(=C2F)F)F)Br | 52F11C8A75C30B9C_9497C37058C7A15F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2NC(=O)C=CC2=O | B212F812D2D4FE4F_C050BEA5B092CF5F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OC(CC)CC)C=C2 | A73D0E5BEC188F18_3AE5BF088FB20CE7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NC2CC[S](=O)(=O)C2 | AB140F1A6BA38818_D52F0D5A390A1E36_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N(C)N | B052122D77FA8A31_7D86DB2EA6454511_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)N | 6360F83FC682A779_FFEA32859E8CEEAE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2CCC2 | 7E347AECAE110F00_38E90703877CE60D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)Br | 07FE8BC5BDC80132_716CB38203FFC0EE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=CC(=C2)F)Br | 6A852609DBB127C3_0D66989CDA70D172_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C([N]2C(C)C3=CC=C(C=C3)Cl)S | 58B3887C55797733_2B2919C3CDE0E73E_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C(C)C)CC2CCNCC2 | 891DEE3CBE9B5E99_8885C18132A07C92_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)C#N)Cl | 08FC8A2681075A0C_19BF8D2DBCE3ED30_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)N | 4A51875341511C3D_ECA4FB88A05D5EBC_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CSC(=N2)C)N | 5067AC92B4E5A752_25B0F01A3B862FBD_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=CN=C2)Br | 9861FF6933432059_32D2D75769D387A8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC(F)F | 9D70624942BB4D5D_F718C8B8635AFC21_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(C)CC2(F)Cl | 8188C0EE245196B1_22A775DD9DE182BD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2CCC[N]2N=C3 | 1FE5CF84436F2D81_3C504856A1069160_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2C(C)C | 063DB051C0E39DDE_8E50AF786F3CD336_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCC[C@@H]2C3=CC=CC=C3 | 465CBCA1FB587903_8CD4EC835779CFD9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCNCC2 | 0AC843168F75D7FF_6DE44B13F01A66B3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CNC2 | 92BD0905C90FE161_BCF222D7B0D9BA9D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C)C(CC2)=O | 9C2DB923FE780044_CFBF770C40A56AB3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)C=C2C)OCC3=CC=CC=C3 | 32D821143A1154DA_502765C23DCDF51E_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCC2 | 9A87D776A65C2B91_441FDBDB7DE17249_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC=C2)Br | 6793F3A57158C70A_D5EA864D9DBF921D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC(C)(C)O2 | C498CA02366F82EC_118DA32598936380_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC4(C3=CC=C(B2OC(C)(C)C(O2)(C)C)C=C3)CC4 | 08F488C7D69D1445_D59C237F898C817B_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CNC2)N | 2CED1C4851982546_B9AD0FBAC8FCAD98_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)C4CC3CC(CC2C3)C4 | E6682281722DEC6A_8AB56FCE2D6586C4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOCCCCCl | 3299529FB6E9E014_68ED74307DD67BD4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC=N2)Br | A458CFA800E13EF6_F9BC41198C4E7865_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN3CCC2CC3 | 867C63447E3FEDD3_813A126F98A763E3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)C(=O)C(F)(F)F | D52C982D986D3E49_1A98B741F6E91E87_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CO2 | 3758ED5849C7DE13_7C21DD41C3FFD08B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)F | BBAD7FF5B340D4C6_8566AB77AE79D0C3_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCNC2C | 43B1B2081A4CDAE9_3CB33CBA59854794_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(OC)C=C2)CN | 3F3116D88CEA5CF1_DF31FB6A0A129A86_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F | 340D17EFEA62DC2F_E58131B36F4173C3_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCCC2 | C8EF8F13567E2FD2_B052F8A12AE02A00_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2Br)Cl | 12449F187FD721B6_C0FFE1CC61D829C0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OCC)=O)CCOCC2 | 86907BE7E8E56B00_0D6CF627D4080EBD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)C(=O)NC(=O)NC2=O | ECE9A45124B8B0C2_5BDB9541F0E73B5B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)CN3CCCCC3 | 4F1DC5C8FAF90111_189F0EE264D1A652_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)CC(C)C | 60776B992BFA1D02_7ECE88F68EF758CF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC(C)C | 7FDA791FF4139469_0BCA252B6D2A8DB9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)(C2=CC=C[NH]2)C(F)(F)F | D9538879EA6ACFCD_1295CDB35402DBCB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC(=C2)C)N=C3Cl | 4B38F5883C5E374E_CC183DE258F3D3D2_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC(=N2)C | FD961626A2929755_12B8C103F0414F18_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2N | 9FF54B746B24B74B_F2CEB60939395904_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)NCC3CC3 | 392536140E1596F5_2D7D6A8E514DE651_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3=C(C=CC=C3)F | 1D9D9BB029392DDD_0AB48041B54D664B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C=C2)CCC3=CC=CC=C3 | 15C08389A6E01EE3_996E79CD6D2BD298_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCN2C(C)=O | F43D7EC240B15E7D_2943F5253112CD57_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCCCC2 | B8B25A6965748494_E51C728377CB99C9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNC(N)=O | 1DCAFBBB07A6BA7F_F2F4B037431506BB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC(=N2)C | 5C4A6F4964C3CE30_EE2F8DAA7E21A7AE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC=CC2 | 503479CE176770C7_61B966F72EE90AEE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C=NC=CC2=O | 74D2EE8E0E63AC6B_D1CB14C08255F772_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)Br)Cl | 2F211B9DC6D13B4C_6C5E1480AAD7C6C1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC(=N2)C | 6419081D00215ADC_8C52DBB1CE52D602_6031_UN | 20 |
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