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=C(C)[N](C(=C3)C)CC#C)=O | B2AEDF85851D4957_205AB9D2EC6174CB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)CCN3)C=C4)=O | C2995F6DDB528E1B_A4321EA4140077C0_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3(CCCN3)CC4)=O | F2A1167A19F24C3C_95AFD8E11599EC8F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C=C(C)N=C3C(=C4)C)=O | 0BA0077BCDCD893E_8E34A2337A5F7D45_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC4(O3)CCC4)=O | 2D86FB88877015A7_8ABCE9B6E5739F95_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)Cl)F)F | 71D0AA6C9082EEDA_A6DE520BB82719FF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N=C3N=CC=CC3=C4)=O | 5AF36F1970253348_0B335CD19CB2B3A9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)C(C4)=O | 871EE6307787451D_3CE6E2CC39D88590_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CO4 | C3CC26E0327D57A0_7E382CD9EB437FA4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCOCC3)O4 | 6E2B6D951B2836A7_0BDB3A723B6C4884_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CCN3)=O | D12DC4A323A84C45_2A0169AF9B03D74D_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3C=CC=C4F | ED0CE1BA6211E98E_0144139216A00645_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC[S](C34CN(C(C)=O)C4)(=O)=O)=O | B0F570D90AA0AF54_2B933B36F1D14C1F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(=N4)N(C)C)=O | 09A245BB35CDF015_D80F31B4C063270B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=N3)C4=CC=NC=C4 | 6F8793DAC512B898_F32CB75FBFD003E2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCC(C)(C)C3=O)O4)=O | B1D20D1845E8E70B_5EE9E37375B848DC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=C(C)C=CC=C3)CCCCC4)=O | 57C76589AEDA5CB3_E28068F7A893FD74_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC4CC3C=C4)=O | EEA586A4E46C078E_5F9EAAB3CFEB9105_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CC(C3)C5=C4C=CC=C5 | 4B89C8FFE02A5987_51DD576D530EB195_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)N=[N]#N | 592BC41536E5875A_E635D3FFCD75F12D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(CO3)CCOCC4 | B86EEB5509DCDA4D_CA7E5C2C89E3F879_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)C4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 52C3CC67C779BC9C_30D74A176B9E5DC5_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C[N]3CC)=O | 8C0924AF0D191DF8_D6430A6B098E8FC9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC(CO3)(C)C)=O | 63585A2FB5F3ECF6_D64A7B149D0B1086_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(=NC=C3C)C=C4)=O | 6188157DFB27EF2C_63A27BE35E72E9EF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC4=NC=N[NH]4 | F2ED58DC21100504_26C2A3E779A45B1C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CNCC3NC4)=O | E55D50E1DF8CA1D8_DFFA66533BE568C5_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC34CCC4 | 44493F1F955FEC03_B16BEBDA8D5C8FED_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3C=NN=C3C4 | 4E535B223A3C2723_2224D2D3B0537961_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H](CN3)N=[N]#N)=O | D4A442023F45F21D_AB6FC1ADBE46E98F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=N[N]3C4CCCNC4)=O | 46E23D818D4FA1F0_153484D8945E2F79_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC=C4)=O | 710140567BC662D7_0B9D6715CF81E0DA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Cl)S3)Br | 1441A25C5F21DD3D_DF53CEF27538BF85_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4CC4 | 7BD29637060FE015_F9516285B5BA829E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(ON=C(C(C)C)C3)C)=O | BA43687725602CBE_5B423C5F13E98F9F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3N=C(C)[N]4C)C)=O | 346A3C366909BFA3_44390D3487F38372_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C4CCNCC4)=O | 59306748C9FD05FD_7302A84649E3328E_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)(C)C)C=N3)=O | 24D81A78D90A0629_B28179FC42E34EF5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCNCC3)=O | 24BD521AB5391604_747C32C5D5992F56_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[CH]3C[C](=[CH2])C3 | 10CE30D47F23F9A9_F96EF4DC08D68344_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C45CC3(CC(CC(C)(C3)C4)C5)F)=O | B3A4C73B3D5C9D36_FF106C72B3104BD3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3N=CC=C3C4 | AB310602C80C21A7_27D62C6EEB28FED8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCON3)=O | 8CF3F49EA2460C81_654E5AD55FC45480_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OC(=O)O4 | 90B61454FA4860A4_D0FA69FE005DA7FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)OC4=CC=CC=C4)=O | 837A363AD9859780_32420535593231E3_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C(C)=O)(CC3)CC4)=O | 026828C2760ADB03_B1CEC3D153ED564A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C=C | C15F4CD281E1A133_F0A337C3D96F6DB7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CC3 | 5A23216004DCD670_DFB9DD2C92D782B4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(N)=O)C3)=O | E6F28F55C969447F_EE47F2009FFA708F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(C=CC(=C3)OC)[NH]4)=O | 92DA22BD98485806_F13B982092CA8CA8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=CN=CC3=C4)F | 42FC2E42032C890D_3E45C8677A019628_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N]4C(=N3)C(=C(C)C=C4)C)=O | CAFB67A5CB31AA9E_49EFD163B9BEBC3C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC=C(C)C=C3)CCCCC4)=O | 050F69D04ED24F6C_9688D8CF626AC5A8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C(C)(C)[C@H]3C4=N[NH]C(=N4)N)=O | E3E03B6D2A6C829E_6265161B299DD9DC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 6303225E02C0E80A_31E341A52FA7CC8B_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=C4C5=CC=CC=C5 | E43A7A8902512226_915DE99D9733653B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3[C@@H]4CCCCC[C@H]34 | 81AD16AF770DA551_EF1AE51761B53183_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@@H](C4)C5=CC=CC=C5 | 9CB552886BF6A28F_ADA948D3D2FA5C80_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(OC)C=C3)SC(=N4)C)=O | 3488E06558162646_DABA9195D0749FCA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3CC(C)C)C=C4)=O | 4D11C1BD64B7427C_4EB7D8005B61549F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3F)OC)=O | 89BDF3FDF42C57D7_D44FF4E85F0F9473_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@H](C4)C5=CC=CC=C5 | 43CCF541839C02B6_431996D31222E3FB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C(=N3)N)C=C4)=O | E438252531A39DE5_E25776C01A9F2D33_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(OC)=O)B4OC(C)(C)C(C)(C)O4)=O | 3EE8CD0D680C6854_C96BBFD9D9485048_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3C=CN=C3C4 | 6BD1597DB19B4536_3EEEDE659C2CC780_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=N3)C4CC4)N(C)C)=O | 508CC72922EF1E92_F935CD425C4FDE18_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C)C(CC3)=O)C)=O | E9FDE3EA1460D224_498A65BD238E603C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)[N]4C=CN=N4 | 270B0F503BE84D59_5BA86056C68D7F2F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=N3)C4=CC=CC=C4)=O | 8987DE2C903D4BBB_D1E493AB98064F98_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)NNC3=O | 162F8D0ACE9C3CD3_F07941E22AB74E23_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C=C3)[N](=O)=O)C)=O | 74A29359AEB0879A_8E42C8C61BDF0156_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=CC=C(C=C4)[N](=O)=O)=O | 908BE003A3CE3D73_B3D5392821DA4008_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSCS3 | 844986F3702B2E38_002EB7F05D469D7B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@H](CC3CCC3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6299AA57F6C40F50_20BE82BB4FC6E29C_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4CC[C@H]3O4 | D3542EF5573862C2_A43F7077C16EB798_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CNC(C3)C4)=O | 87E6EBE680702AE5_452B92FD304E6B25_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CN(CC3(CCC3)O4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B5890FE4A1A18700_2EE5DAFF5FDBACF6_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCC(N(C)C)CC3)=O | ABD013A2CB1870B3_0D4AB7D84650FF5A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OCC3=NC=C[N]3C)C=C4)=O | 561C462B4EBBA5B7_541DE19E283F069F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@@H](CC)O3)=O | DA9F3C9DA27D6FC1_E7EAA4C2241E5962_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7(C6)CCOCC7 | EF90D93A278D19F4_4F767876494E2F66_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N=[S](C)(=O)C)S3)=O | EE80450D8EF76246_22C6266B2AAEC880_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCOCC4)=O | 0FEFFE2074EF2719_1A6C373638B5BD39_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)(C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 92E252F3BF170859_A3106E70D750B231_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CNC3)=O | 240113EE797FFAB4_99E48F4D2BC13D0A_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CCN(CC3=CC=CC=C3)CC4)C5=CC=CC=C5 | 2C55C350C042A6C0_9A6CE77EEC316D19_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)C4CCC3C4)=O | 563A0F3E3E47EAD4_2A620E07DC791D04_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3C=C(C)C=C4)=O | FA4514B34853C222_1C53FE35EC3B1DBD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(C(C)=O)C=C3)=O | FB60AE2A93B206D4_93FB6FEE28D7AF6D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CCCC3 | A89F11D2F4B7FC4C_2905B0E6211DD13C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCC(C)(C)N(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 31D198E88BC1CC78_435106DF006CDA48_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CNC3CCOCC3C4)=O | 701E897DB00777E7_F6CE5EFF00005159_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N=[N]#N | 14760698A8B111DF_33D77BC35F3CC7C2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3CCC)C=C4)=O | 04AD23EDCEDA1FEA_F45B6AD5A0E76D27_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@@H]3CCCC[C@H]3O4 | 47805461BB1FF001_7A0FBE96C15494CE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNCC4(O3)CCC4)=O | 1953EEFD1773E0D6_CD1E74AC9A6A5F40_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(C)C)C=C3)F)=O | 9ADE282B0EDBAD57_D11690CFBA16B406_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C(C)C)F)=O | B87077127F058439_9DACE9081363334E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C34CC(C3)C4 | 294121D283DACB4E_58BF258611EDBFCE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=CC=C(C)C3=N4)=O | 8F681FC472490C8E_3846FCC948C5C982_6038_UN | 26 |
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