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@]3(C[C@H]3C(OC)=O)C(C)C)=O | C6E469096F0B63F4_CFBDBBBE79D667F2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCC3 | F7B42C13413DB72A_92263090CFDED938_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C(C4=CC=CC=C4)C5=CC=CC=C5 | 9C5D67D5731293D9_655EFD469DCC5E0B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCN(C)C)N=C3)C)=O | 2C40A26B18C678B2_4B92A8B20ED278A0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)C)CC3)=O | 8DF5F79A3B4E857E_9074E033E8C30DC9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CN=C[N]3C)C=C(C=C4)F)=O | 73B8E663094679F3_84611AE1B89EDDEB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C(C(C)C3=O)C)=O)=O | 3681AEE402F1E54B_DA2875BDFC7A41D6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(=NO3)C4CC4)=O | E224B65FBA9F82EE_F34F024186B5EB08_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(CC)S3)=O)=O | BBAEFD50B06B8CB8_E189F020D5210ACA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C(C4=CC(=CC(=C4)C)F)=O)=O | D4E7069811F55E06_944E4F64336EA1D1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H]4C[C@H]34 | FDF49D6D9F21DC05_C01C2E6229FE7F8A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(OC)C=C(C=C3)C=CC)=O | 9DE743C770E96D4F_D9EBEF5A63E3E415_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CNC4=O | 875EE3B7E6E2A2DC_FD00173BA67DC799_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3F)Cl)=O | 817F2A24799050E6_DF1A74BBAD0C9C46_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)CCN4CCCCC4 | DDA4F2893AA7CAC3_719697BB153576A2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=CN=N[N]3C4 | 940721CB892001A1_A6604A680A45495D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC34CCC4 | 9EB29FD947E903CA_C574805C8F6BB6F6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]5([C@@H]4CC=C3C=C(C(C)C)CC[C@@H]3[C@]4(CCC5)C)C)=O | 73810D194BA1E168_ECB2548E11D73D1F_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4CCC3(CCNCC3)CC4)=O | 23D3F8D38DE36812_B7558B93271139E3_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NSC(=C3)C(OC)=O)=O | F77147662BEBBA43_77A44BF796EEFFF4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3CN(C)CCC3)S4)C)=O | D209A06E81217D74_D920F1BDDC9772BF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(O3)=O)OCC)=O | A4EA38EA182FCC64_F1BFAC621D0E7EED_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)C)CCCC3)=O | F999EA5165137DF1_F41B7970687F101A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=C(C=C4)[S](=O)(=O)Cl | E20C0861B3CB69A2_B89FCFBC1719EBE3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CC3=NN=C(C)O3)C=C4)=O | F2A0583E5F36D860_504BEDE6E03A5B2E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CCOC4 | BAB8A5D0EB4F6CFE_091D2290C118585B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C[N]3C(=NN=C3C)C4)=O | 82E2A702456EF5B7_2346B62396323436_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC[N+](C)(C)C)=O | 988BC56B843BE72B_B1F644A7E69EB39F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNOC)=O | 0747CFC60E781A42_15D2BDD3282E7465_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(O)CCCC3)=O | AD017F03D9373360_6C42326129570C3C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=NS3 | 65C67F4B137E816C_AA78491DD8609F34_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C[C@H]3CNC[C@H]3C4)=O | 46AF2A96E92D5DC4_88ECCC791538EBF1_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC4CCNC4)=O | 4016B7F1DF051D3A_E3355F51B8780419_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C([N](C)C=N3)CCC4)=O | 078A99B6B2F5E643_422EA0A77E452572_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCF | 4545BF0D7B2D1761_A396FC4ED0F5FD74_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4CC4 | 6B7DC6ECD9C14BDF_791D74DACAA7A501_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCN[C@H]3CCOC4)=O | 4A8A4121E315C7BA_863739B9DC0ED447_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(O3)=O)Br)OCC)=O | 97535491DFE6E441_F91C03F277CCFF91_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]C=C3C)N=C4)=O | 20A4304B229A3AAD_3BDC1A30C8D35E8F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=NC4=C3C=C(C)C=C4)=O | BE65D1FB220074FB_B63688C00AC7708D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCN[S]3(=O)=O)=O | 75BEDDEFE992B220_328465A2256B647A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@H]3N(CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 06D48B749774895C_00FD0CAF6C0EC35F_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC=C3F)[N](=O)=O)=O | EC133CC9A218AD45_A0A374A3D946AC15_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)N)=O | 1F7A7C4A81836D11_6EFBAC1F1C945A0E_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCC[N]3N=C4CN=[N]#N | BD969E1E94D3AB10_745CDC5C5F0E1566_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)OC4=CC=CC=C4 | 84772FD715F7FD93_F75E4B3D5022C947_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | B9D9400FC0136D02_FD172DA1FD5B99BA_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3(OC)CCOCC3)C=C4)=O | 4AC2B7EC9493CAF0_F7366F8AD4214A1E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C(C)C)C)N=C3)C)=O | F121D149B3464A5D_16E123B316679F37_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CC4=C[NH]N=N4 | 3832597B59E6D1A7_3C9526B49D25F36A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=CC(=N3)C4CC4)=O | 6C74667EEDFA52C7_0A2FDF8FD7B9B17A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)CCOC4 | 7EBA8CA868039696_10A7467DD89DBEAD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)SCCCC)=O | 0023691711F2769A_174B6B303022D85C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C4=C3CCNC4)F)=O | B088ADFC5A62B272_128006F779707747_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4CCCCC4 | 3C672B1F5685A34A_EEF2A4416A1C79B4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)COC4=CC=C(C=C4)F | A7AA68E6A226B547_1D59E9D2565F1BC8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)SCCC)=O | D5071CDB7CC263B1_E4568D75055F99BC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | C21DBEE54E64F6D9_AB8C569AF9365E48_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)C#N | 2D1846CEFD57630E_BD9B45222A54F59E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C)CCCC3C)=O | 3527EDFBD9F99DB6_F1C7AE3B41B19DE4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](CN(C3)C4CCOCC4)C5=C(C=C(C=C5)F)F | 0777AE34050B05F6_F2C0F6F352C61D5B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OC)C=C3N4)OC)=O | 99D333CC4E78A5AA_35237F4DD1C46A01_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)N4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 4E588738C365104B_3D3DA52D2AE25F3C_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(C)[N]3C=CC=N3)=O | A369DBC85C10EDBB_8221BB144700BAC9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(OC)C=C3)C=C4)=O | 94AACED1195CB78D_5CD5BAF0D2981F33_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]4CC[C]3(C[CH](OC)C3)CC4)=O | 89D802ADE5A252ED_9AE0DDB9D691BC1D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4[N]3C(=NN=C3C)CC4)=O | E3DA064C31C7E96C_89AF899EF817127B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CNC)C(=C3)C)C)=O | E0A7214EC0FAA506_319CE585609E4F7C_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C#CC4CC4 | 6B57605C2B0394DA_5B7F673A62181B52_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CC(=O)C3)CC4 | C611CB1101584F95_07BD89D1AADA1E2D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C[S](C(C)(C)C)(=O)=O)=O | 51E9384CDE0DA7AA_149914C7260905B9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CCC4 | 07DA0BD0CFA5FAFB_425408A920B71FE8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C[P](OCC)(=O)CC)=O | DD50F70BEA390CB8_EEF6D15BBD5B50E4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4N=C(C#N)C=C[N]34 | 96E27EA5CAD43841_210127CFF29844BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC3COC4(C)C)=O | AB781F0E92298B58_6CE7B5FCB258FDE7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCSS3 | 703131DF3B4EE373_3AD357A451A2F094_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=C(CC)[NH]3)=O | 9A7820819D24BA73_563F4FE89A22F7E6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=NO3)C)CCOCC4)=O | 901FAB50CEA4AB6F_9EA2BCA70360DB75_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(N)=O)O3)=O | 102BC4350544BEFE_F201B298DEF2D596_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC4=C3N=CC=C4)=O | 611E867E4878B611_1ED8F44A7EE831E4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3Cl)F)[NH]4 | 8F548AF05D21D6A0_03471284F27357AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CC3 | EA3690C765ECA984_99A7059236AEBCD6_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC([S](C)(=O)=O)CC3)=O | 557992CAF1A00AFA_D7F2A38B1376CD2D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCOCC3 | A95B6496CBB22562_0506311D37C9AF90_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=CS3)C(OC)=O)=O | D6B1C9511BCC6040_A85F1C814D65C31A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(OC)=O)C=C3)F)=O | 6913E2B2CDEB339F_B93375789E14ED9F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCC3)[NH]4 | CF1E8F8A3BC0FDAE_463C4EF26137AAC7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3CCC(C)C3(C)C)=O | FA627970132C93E1_B7F33CADC17F7508_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C[N]3N=C4N)=O | 2F649658117972C4_EFDB040F1B4AB079_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 275316300DAD34F3_F4073866D6BA2952_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(CCC)CCC)(=O)=O)C=CC=C3)=O | F23082387B22DA05_02E595186DDB5F34_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN([C@H](C)C3=CC=C(C=C3)F)C(C4)=O)=O | EBBBF63F75645709_AAB172D0FA37A5F1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)C)C4=CC=C(C=C4)F)=O | 8AB372D8D0568234_2363405F427569F8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(CO3)CCC4)=O | D380470A099C1BE1_DF9EEEB95788D0D2_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(ON=C(C)C3)C4=CC=CC=C4)=O | BAA29E01B0C9AF2A_95FB47265712F2AF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]5C[C]3(C[CH](C3)OCC4=CC=CC=C4)C5 | F2BBBD7C620488BC_E4E2FC66D702FBEA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)F)(C)F)=O | 072BFF84D6310FE8_D72D14414445470D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4=C(CCC3)N=CC=C4 | B7D854694D3A3BBB_B25F308C687F7702_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | ECF9DE3C1BEB8937_C8CC633A5F2CF0C8_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)C4CC4)=O | DEF80DB98E88750B_C9CE026ED2A42FD7_6038_UN | 25 |
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