smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4=NC=CC=C4 | ED49E1D10D08C05A_7D116EB194B026F4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)OC4=C(C3)C=CC=C4)=O | A116138F5325C432_77DFA88C10C09E07_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CSC)C4=C(S3)C=CC=C4)=O | 4F0477DD1DAF5387_C5EEFC9285178BE1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C[S](C)(=O)=O)C4=C(S3)C=CC=C4)=O | F8235EA4FC33354F_51AB1B014B3CE35E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C([NH]N=C3)C4 | B1C184648A3C13C4_FFC3FCF39E2FEBCD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)NC(C(C)(C)C)=O)=O | 6D9A42A397525977_99C5A59D192583DA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)C4=CC=CC=C4)=O | 2B539862ADD4DF14_AF4151E771645F4F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C([N](N=C3C)C)C)=O | 83D5D58BAC7B021C_FE7D0863A905BEDF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C(=CC=C3)F)O4 | 1B1667ED1D97AE92_A109F4BB0162528A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)N[S](=O)(=O)C3=CC=C(C=C3)C(=O)C)=O | E3DC8314362C5472_A99A95688116D580_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCC)(C)CC)=O | A1F0F5AA24991E61_8F93081C50A38B2B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCSC4=C3C=CC=C4 | 5F2574CF9EA83516_7FDB21D91EFA25EC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NS3)C4=CC=CC=C4 | 67CFC8FE3317037A_144834D45939FBC5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(CCC)C)C(C3)=O)=O | 2796C831FB017E56_E43226E27B8BF32B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3N=C(C)C(=C3C)[N](=O)=O)=O | A99053C993330660_58D2F7A6B6DBC32C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)COCCOC)=O | F8EC59347F42447C_644116F5BD9ECC18_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)COC(C)C)=O | 64E2DF735B1D8679_6DDD49B0895B970C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)N[S](=O)(=O)C)OC)OC)=O | 4EA10BB028AEF531_729C4DA74E43B70D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)[S](=O)(=O)CC4=NOC=N4 | 832CD9D4BF510479_F85B50B4A9D9B9C8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(SCCC)C=C3)=O | 4CE359AF797DCCFD_66AAFD651CF6A18A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CCC(N3CCC)C4)=O | C271240B6D9247E1_6FEAA6FD0232C7EB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SC4=CC=CC=C4 | FD04A5E0BB56C728_9A2722199704E3E9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C(C)C)C=N3)C=C4)=O | 6D0502E95993FA22_998E20605BF6103A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3C4=CC=C(C=C4)F | 54833046A1613A96_582DBB8979F902C5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3C4CCCCC4 | 8E3483ED282FF7CF_56F3D19304FF9C40_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C(C)(C)C)=O | D0EB8910934C2ADF_293CAA166CFC006F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=C[NH]C4=C3C=CC=C4)=O | 5D5BAAC44132782B_022E22AECA01EF38_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C(C=CC=C3)F)=O | D2E65C28F7E6C11D_D5DC539770A26924_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C[N]4N=CC=C4 | 14F19B21B7571EF2_F982A491B7BF1009_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3N=C(C)N=C3C)C=C4)=O | DD02614D5614B93C_422685FB3147BDE6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)C)C4=NC(=CC(=N4)C)C)=O | 0C748992A04FEEDE_5A3963F0A763CF9B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC3=CC(=C(OC)C=C3)OC)=O | B35792D319DEAD0E_51BE4AF2A0177578_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](C3=CC(=C(OC)C=C3)OC)(=O)=O)=O | 952F96D08F759EFB_91EC9FE3946D2CF9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SCC=C(C)C)CC3=CC=CC=C3)=O | 91C182301B501DFF_5ADA2DAF01B853D9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)[N](=O)=O)OC)OC)=O | D8DCFEADBAFB206D_A4B1A3C74B73D8FC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(N[S](C3=C(ON=C3C)C)(=O)=O)CCCC4)=O | 58C6EE6B834E0267_077AC437A7C57DD7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCOC)C)=O | 1DF092A4E0C5C466_52B93BB42D4E6F17_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=NNC(C=C4)=O | 25302473F70D648B_E3F4FD0564C55F2B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(CC3=CC=CC=C3)C4=CC=CC=C4 | 4B524F5C634E2E06_70337F91058BD7EB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC3)=O | 31FB1CC9E6DCAB30_D9DF8DD851C908CE_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(CC)C=C3)=O | 77A70483465E59D4_8017FD483B4D5DE2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[N]3N=C(C)C=C3C)=O | ED34B47A55341930_815463A08BDFF5CE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=CN=CN=C4 | 175D4F27F42609C1_F608797256840F58_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(N(C)CC(C)(C)C)=O)=O | 1A746CC6FA4DFFC8_116E4A4806AF089E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([N]3C)C4=CC=CC=C4)=O | A19F4FFFB9CB6FA1_EFDE0319CB43D4A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCOC5=C4C=CC=C5 | 1E6F186F8E014B84_D81061A1DFB4CBDA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(C)C4=C(C=CC=C4F)F)=O | E923C92B64EBC122_32A9E71FB1A7D3C0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)N4CCCC4=O)F | FA2D2F81D2C898E8_075CC8293479B77C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NC(C)C)(=O)=O)=O | 25840C5D4BEB0741_929F02694D6D9567_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=C(C(=CC=C4)Cl)Cl | B2313CA8FBDDE235_6F2BDFEE9869FF6D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N]4C=NC=N4)C)=O | 597182A5F7573D4B_EF5BB9B1B79CAD59_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=C[N](C)N=C4)=O | 8D280F0BA07BB0E2_7CEBE605B29352E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCNCC3=O)=O | 3EC9C776305CF33C_A1B8F744AE42A8AD_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl | A2662A54D3C95640_3FD786F6F4F555E7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3C4=CC5=C(C=C4)OCCO5 | 3A5005C13BE27395_9ECE33F421BD568C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)CC#N | 68B1D7106335F4F7_7A23C6E5E46CA17F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=CS3)=O | A0B359D1A2432D13_0029C7175ED61448_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCCCOC)=O | 421E986352355D3B_A13A3353D4869673_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H](CC3=CC=CC=C3)N[S](=O)(=O)C4=C(C=CC=C4)F | F365D8A7398E1246_0502D10E01F999DF_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3CC)C)CC)=O | 3A5434C4F77FD977_F89624F517C0CA50_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(CC)CC)=O | 99744441C5D41A48_14F32DC40A67E405_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CC)CC4=NC3=C(C=CC=C3C)C(=O)N4)=O | F5EC47E0AE6C956E_A1FBEEBBE54C8E40_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NN=C(C)[NH]3)C=C4)=O | 3B22D98E6434853D_965A3F2C16B79462_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4CC34)=O | E443AC3286A27793_3BDDCABF8DB0C711_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=CC=C3)F)=O | B9BFD58512DA2185_2DAF7648AD44F724_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN[S](CC)(=O)=O)C=C3)=O | E3A0A3F6D299DD5B_0D0D51F76F118E7F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=CC=C(C(C)C)C=C3)C4=O)=O | 5980544F66A31237_B63A8495927C7F4D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[S](=O)(=O)NCC3=N[NH]C=C3 | 39DCF188B3B834B0_29CE71AC3F301D68_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(OC3=CC=C(C(C)(C)C)C=C3)C=C4)=O | E71592DB72C9FE23_722E06563280C293_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C4CC4)=O | 946FD6CB83B1E0CE_66B74CE226789348_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[N](C(=C4C)C)C)=O | 41553268045269AA_CBB165E966755FD1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CC3=CC=CC=C3)CC4=CC=CC=C4 | A134BFE2408D67F4_FA5DFA03E671E020_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C4=C3C=C(OC)C=C4)C5CCCC5)C)=O | 75D3D6EAFB4A287A_F3739DD0275403E5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3)CC4)=O | 3355780565917BAF_A23B7B7556AE48FB_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(C4=C(C(=NN(C)C4=O)C)C)=O)=O | C81006D9447F25E8_5CC93E048D7C3619_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)CC)C4=C(C=CC=C4)F)=O | B941E42D91E9244F_52ABC65C761E8ED4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)C(C)C)C4=C(C=CC=C4)F)=O | 214E8950B47D8026_1CAD0C745ADCA3B0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCN3[S](=O)(=O)C4=CC=CC=C4 | 6B218CFCC740CD6F_5AB6056B65E06826_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | FE17FB85C8D06774_3327ED2FB123EC79_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[S](=O)(=O)Cl)C)=O | EF25C4392D9136B2_4C866B1147D40EA0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)[S](N(C)C)(=O)=O)=O | C24CAF2106721A7F_44A92BC0C23DDD61_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC3=NN=C(C)[NH]3)=O | 7B09C7A6433AAC50_1FBD799D9D2CF2E8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[S](=O)(=O)NC4CCCC4)=O | 7DBED1FB889B176F_AD9B06813F47B18A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C3CC3 | 7B5A731CEDA8520B_E40699CDD4F70D82_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCC(OC)=O)C(=C3)C)C)=O | 5274808DCAA324BA_C314219274AED5BB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCC)(C)C)=O | 85A212BE497CE219_B39A309DA354D022_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3N=NN=C3C=C4 | 52B0DFB210DCD55D_33927FB976849CA3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3F)OC)F)=O | 077CA99CACA64D18_9E551D43C4966C49_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)[N]4C=CC=C4 | CA025E7053BD7691_3B43080102CDE9D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCN3C(=O)OCC4=CC=CC=C4 | B67E48ABBD3F9830_C55C9833B169C6E5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=CC(=CC(=C4)F)F | 495607CDEA37C549_7BF69FE6C40C08BD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=C(C=C(C=C3)F)F)=O | CAE5B6E9646BAB8D_DBA4374EAC9C7F4F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CSCCN3)=O | 0A630D3942F0890A_96E5B5D2B56AA238_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=C3CCCC3)=O | 4FD9321D913F7CF4_D6C96BE365B343EB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC(=C4)C)=O | 7A82C4A003F0FD87_6C6DD9CF080A0F66_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)N=CS3)=O | 6B6D91F4E34A9A7E_B86F3F2727DE5682_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=C(C)SC(=C3)C)=O | 0C49D24B453AD3C5_423C56A8CDB63FB4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3CCOCC3 | 97818002C933651C_D46F4DBF08D22DA0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCCC5=C4C=CC=C5 | AABBBB9F55963027_80F3D6D04BB13A91_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C4=C([N]3N=C(C=C3N=C4)C)C)=O | 7F1F1C449866D213_42EDF7B784748F56_6038_UN | 32 |
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