smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCCCCCCCC)(C)C)=O | 729B5C09C6FF2C09_41E91FB4D2939A59_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N](=NC#N)=O | A16A09FE878B740F_665B29B519A32339_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CNC[C@H]3C4=C(C)[N](N=C4)C)=O | 06534DCD5F754B4F_BA79770E39297F75_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3)C(=O)C4=NN=N[NH]4 | 643776D941192AE0_AD33E23F8BA01885_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4CCCOC4)=O | 9649393D34D9AA9F_379DDCB8D9B6417F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4CCOCC4)=O | CBDAB8580FE08118_EC7A685005FD0494_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN[S](C3=CC=C(C)C=C3)(=O)=O)=O | B5343DA078147518_77DE1D8B30CE8368_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)[N]4C=NN=N4 | 95A8AF919B9A2845_ED0D000FC170BCD4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCOCC4)=O | D0BCD5C72802B57B_E888299FCD5BD0A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CSC3=NC=N4 | 244524F36BDDC23A_0121F07088BE7B43_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C[S](C)(=O)=O)COC3)=O | A2EA764FB12BAB7F_72FF3A75F4920D77_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3CCCO3)=O | A52276ADA7C9980F_9A6FA055F0F3CC15_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CN3)CCOCC4)=O | 32B43D3F5D258A3D_A740948EB37EAB04_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C4C(=CN=C3)C=CC=C4 | 2B2D07521AD8F198_27CCFD8259A56F16_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)C(C)(C)C3(C)C)=O | BA39701F9D8E932F_51081FF1BBABD8A2_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)(C)C(=O)O)=O | B2F5EB01C7F706AD_B6C84233E9175B22_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CSC(=N3)C4=CC=CC=C4 | 248205BBED977125_736DF20F4E80699A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C(CCCC3)C4=CN=CC=C4 | CE6C2FBB6322252E_F67EBD7039601CD3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)CCCC3)=O | ADFC1775D10A8DE4_886C264C69EC9E38_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)OC4=C(C=CC=C4)F | 102BDD3E69B4F501_73759794D03870D5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)OC4=CC=C(C=C4)F | A99CAEC54526300F_B6B603AC42CE2B16_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C[S](CCN3)(=O)=O)=O | BB11C23D4F0B03FD_C84F74EEAAEE573E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C#C | 5B5590FD9FB87051_4800056A5EE3316D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C)O3)=O | 833FB0D5CB439A77_533BBA7D8F8BD247_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC=C3)OC4=CC=CC=C4)=O | 38501448A4DB7EC2_8700980B952780CC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CNCC34)=O | B64E945B376C121F_8863590FD2782D50_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3OCC[C@@H]3C4=CC=CC=C4 | 37BAB66575CA8EA0_AB7CCF9C52333F5A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3OCC[C@H]3CC)=O | AD92BDA8F63A9696_AAABDF5541A853C6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCOCC3)C#N | BB6D90A6788FEC4F_0AC83EC248798F12_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C)C=N3)=O)=O | 8335C58491ADFC5F_114E3154BF2A9FBE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC4=C3[N](C)C=N4)=O | 2E7A73EB82455E57_1EAC0E81469381C5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CC3)CC4 | 239A74E7387C1BCC_8D8B0C53367B3EA5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4CCNCC4)=O | 65E63E22E8EF71F9_33C87225413B752B_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CC3)C4 | CE6C106E9DDA67F2_CEE0AFE00A8406D8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC[N]3N=CN=C3 | 6A4EA2A3DFE3AD5E_DFA5AA52DBAA56FD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3CNC4)=O | C86E3B0C0285161C_32CCB02FA31653CE_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)[N]4CC5=CC=NC=C5 | 276205D5CF8B569E_EAC69E90DBA8E6BD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCCC3C(OC)=O)=O | 3C39F1BDB4E25D7F_04E330DB4E433E1D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCN(C4)C(=O)OCC5=CC=CC=C5 | 226DE7458A13D8EB_54FF60DCBA7EF8D0_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C[N]4N=NC=C4 | 1107319976E3BF2E_EAEF8D64700394C3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC=CCC3=CC=CC=C3 | 5BF80DF18C77FA7D_A1963EAFFB160582_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(O3)[S](=O)(=O)N)=O | 12BE131380525759_57115CB9FF8953B8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN(C)C3=O)=O | EEA61CD1065F2541_C195DE6CA18F60FD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC3)C4=NC=CC=N4 | 19F4A5652F66246A_FB44FB05A6F81182_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4N=NN=C34 | 863785303D9F90E1_95EEB48159FF837A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN(C3=C(OC)C(=C(C=C3C4=O)F)F)C5CC5)=O | 254B6AE57907F96D_1024BC47E91D763B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(CC)C4=C(C3=O)C=C(C(=C4)N5CCN(CC5)C(=O)CCC6=CC=CC=C6)F)=O | 29FC78B49D0D7C94_6E53BC72178384C8_6038_UN | 46 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CNC[C@@H](C)O3)=O | 7E087BDD63531337_97D5AAA4A0296EBB_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CCN(C3CC3)C4=O | F4A8E46018F9DE78_A061A691AFDCD44A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)CC(C)(C)C)=O | D91678A13B949D5A_DD56D6F511A55E8C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)C=N3)=O | 567B126935F09AB3_89F7477CD9B9BC85_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CCN3CCN(C)CC3)=O | D265A2DBF7F314A0_054EDC0C7ACE6732_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(C)(C)C)C=C3)=O | 0900A913A84D0475_23782F3250DD9991_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCOCC3)[N]4C=NN=N4 | 1F3ADF10887CC48C_94AC6B6A1905617B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C4=NN=N[NH]4 | 9D3725B9984D96CB_3F5E244500E2033B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NC=CC3=C(C=C4)F | 2D3783D6DF4073CE_76A94DE258B821CF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=CC3=C(C=CC=C3)C(=O)O4 | ED061765BCC65DFB_2057B646791FC68C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C=CC(OC)=O)O3)=O | 11590ED11445572D_A7EEA4CFF512D1D7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC=C4F | 010C80E9D8FEA4AF_72ED0267DACB4EE6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CN=C3)F)Cl | 0DD6F2AC4EEF6CAA_B5B20BAC13F522FD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC3(C)C)=O | 2130DCF246D4424C_B6AF1A321151F224_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3=C | 54C339B41B293A7E_A6E219B2635C3FA4_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4CC4 | 1E8D23D2229E482A_F64015421DC59A1F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)NNC3=O | E1D56F4CB556068B_960D326DF14D9CB2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOCCOCCOC)=O | 2BD504508351D89F_B1DEA83BAD52F728_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=CS3 | 0EEC94E077C23FB3_4A9D502E638BF679_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOCCOCC)=O | 1FF5D1E825649AF2_EF50C4BB4107A797_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CCC3)=O | 1CC8A521F94AD64B_DDBCF46B9A1CC235_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(C)C)C=C3)=O | 2E8A8D040EF35D30_22AAC0AA081E5864_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NC4CCC3C4)=O | 6F30D38FF3E01BAF_F50B23913FE3F50F_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCC3)=O | 511A8BD656EE71E4_EFC44B5BC9C37690_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(O)=O)C3CCCC3)=O | AC605993AD31352D_84C76C9BDE6A2D8A_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4N3CCCC3CCC4 | FF5096799CFE3670_C7866CAC25E84992_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[N](C)N=N3)=O | 5C7C198BBCBF1C93_CCD84D5822EEB9AF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)N(C)C)=O | AD45C8CB4914868C_131F9F666B8C014B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)OCC4=CN=CC=C4 | 13650FA021D18F60_FEFA950F96709BDC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCN3)=O | B780803A76787DEB_44DA81E4AF487370_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=CC=CO4 | EB9C68D4F555EDEF_6894ABFD6A1D5A21_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3C4=C(C)[N](N=C4)C)CC5=CC=CC=C5)=O | 64C748486F36B6A8_40CE394542EAD507_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C(=O)NNC3=O | 76227B039B394EF8_E95706194B920093_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=CC(=C3)OC)C(C)C)=O | E6BD57298CD8C359_224305B1C0C88415_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=CC(=CC=C3)OC)=O | 9A5A14D59E84533F_958F3852D022002B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=C(C=CC=C3F)F | 72109C17C4F8E205_457039103E4055DA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3C=CC(=C4)F | CEAF7CD400E7A1ED_C84D6DCB508A628E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C=C([C@@H]3CNC[C@H]3OC)N=N4)=O | FEDDF39F4B992FE4_364CDA81849D42B1_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C]4(C(OC)=O)C[C]3(C[CH2]C3)C4)=O | 577EA061F5AD2EE0_F7DD14437FACA938_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4N=NN=C4N)=O | 7DCDD9895B90BF87_FACA967BF6EA19CB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)F)Cl | 7B2DF48B3FB2ACF5_42F0068F5AEA0F57_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=N[N](C=C4)C)=O | 103FD13495C9984E_E8A1366A9670D2F0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(C=N3)C4CC4 | 86E0B827CA0B3C0D_E3871BDDF87EA877_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3C[C@H]3C4=CC=C(OC)C=C4)=O | E6324591E7401966_2851C674C154264E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC4=C3C=C(C(OC)=O)C=C4)=O | 6583882B0CB7F6BB_F84817B0A3F53A8E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CC[C@@H](CC3)C4CCC4 | 238A01FBAC59F242_3B3059016293D32E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCC)=O | B014F3C0535C93D5_26BCA71C1291134C_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(OC)(C3)C)=O | F86258DBB83F877A_BA70A62764A070AF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=NC(=NO3)C4=CC=CC=C4 | 1CD85D74452A9F1C_B2C056398D01B833_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=N3)C)[N](=O)=O)=O | 7A54E543EA9D88E1_6A66DFD77634B9EE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(C3)=O)C4=C([N](N=C4)C)C)=O | B7FAC478C9CC313A_B95ABEC4462BE889_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(=CC=CC3=N4)C)=O | 023A093D3B794FFF_C0B0E93076E1C0D9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)N=C3C=CC=CC3=C4)=O | 1E924BB1B8BCFE79_C8CF8EF258F9A04A_6038_UN | 27 |
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