smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C=C | 819D54B98FF9C001_5315494BE5B6AEBF_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=C4[N]3CCOC4 | 9DE28279ED37FB23_AD91889D33DF5387_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)C=N3)=O | 5807ACCD7BCB76FF_6AE36255A2CAF972_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(OC)C=C3)N4)=O | BFBFB29E6211857A_3731E23974269F10_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCO4 | 27BA3C0BDCF9DB84_64E35FEC2590E148_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CN(C)C3)C=C4)=O | 7F93ABDBFAB3519E_B573880B12FAA523_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC4=C(C3(C)C)C=CC=C4)=O | 04CE324653139018_7A9845A705D3E26B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N7N=C(CC4=CC=CC=C4)C(=CC5=CC=C(O5)C6=C(C=CC=C6)F)C7=O | BDB7A8959D059DCE_3ED195A979740B2D_6038_UN | 50 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4[C@H]3C[C@H]3CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 15E1954DCBDF1CEA_B4CA1A58C4F30EFC_6038_UN | 41 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NN=C3C4CC4 | 8D303A07A7D49855_988F98453713CA62_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC)[NH]3)=O | B0D60F5DBE0A3F76_5DA2C9DE9A7E57CA_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(O)C34CCC4)=O | C7F84F125ECA7A16_9080CB545748D8F5_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@@]3(CC4)C5=CSC=N5 | 216A520858265020_89A421E422D01A0C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=CC=C(C(C)C)C=C3)C(CC4)=O)=O | C6E27A6A3FD09073_376FBDE5C129244F_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NC(=N3)C4CC4 | 79758EFBAB4F4590_709D856415A8BDB9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3OCCC3=CC(=C4)OC)=O | A47874A997775EC5_C0235C8BFF357B21_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=NC=C3)N=CC=N4 | 25C97DA2B56FB8E3_934425A8CD95C5E4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CC)C3=CC(=C(C(=C3)OC)OC)OC)=O | 90FFC4E09F61268B_C84E3131FADFF5D4_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=C4[N]3CCCC4 | 95D7874E3049F2BA_213F8FD8705AE5D6_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCC3)=O | 4CEE58876F21B176_9F73F296ADAD4045_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NNC3=O)C)=O | E1830AEF80E51C4B_7BEF46AE5D5A4CFD_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC=C3 | 7C5CB6A692C0A4C9_AAC5D74F186BB378_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N[S](=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4 | 2AD5852BE119CB49_A1BAD9E506527DAA_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CN4CCC(CC4)N=[N]#N | 29E0B729C42A18D3_7453506D4E955D15_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)CC3)C4=CC(=C(C=C4)Cl)Cl | 0C859B791B024BB9_1F652D1379AA055B_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC(OC)=O)C=C3)=O | 2B65940215BFB31E_64BBB07E126DFDDC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C(=CC(=C4)F)F | BCB9ACF948E973C1_04483A48A385661D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4=CC=CC=C4 | 138D5D923E767DEF_E08E932E43F3DA7A_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)C4CCOCC4 | FA19C0150C0FCDB1_C048E7DC35D12F5D_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)(CF)OC)C=C3)=O | BAE796A8AE857133_F1C7DDDF5DFB4FC5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)SC(=C4)C(OC)=O)=O | 3DDDA9CD2A3E6346_384BD497C181FD17_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C([NH]4)C5=CC=CC=C5 | BBAF1EEFF79A630D_7F04FDD94D2C3FA9_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CCC(O)=O)OC3)=O | 2ABA8D18F767B37B_B41DDF52B0FA07CA_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](C=C4)(=O)=O | F2EBD8776F594F52_7F6D446D54D0A89C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3C(OC)=O)C)=O | 2498CECD13D2F985_6D801637051860B8_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)[S](=O)(=O)N)=O | C72ECF26FA37C6E7_A75DC82D08F54BF1_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3C=NN=C3CC4 | 65E2473288D19364_A101B65440777F5B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)C4 | 0E2AC6D0B3DB2F78_82621CE687C8BD6F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(SC)CCC3)=O | 2C1E71615DCE4421_39F0D1E8C51624E7_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC3)C4CC4 | 2B51F157B32EF046_743E4851E9DC39E7_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C(OC)=O)(CC3)CC4)=O | 51C626BFCE0C0A0A_FA1ED32835067683_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3COCCN3)=O | 05555F4A52011BA5_D54166C53951AA99_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]5C[C@@H]45 | 58CB90730F9F97DD_DEC5D36E54180B87_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C4=C[NH]N=C4 | A8954C5793B834E4_4C6C91C9D2242F9D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC(=C(C=C4)F)C#N | C4A33ED538B88F2E_CD6491755FBA377D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=C(Cl)S3)Cl | 06B50B651EC93FDA_66ACCF75B10EA5FE_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC(C)C)N=C3)C4=CC=CC=C4)=O | EDDE184A9D0D8D17_F817EAEBA2FEF619_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3F)OC)=O | B230BD00789A6499_84DBD987FC39149D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)N=C3N=CC=CC3=C4)=O | 724097212E3528C5_62D4A27259034A7D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CCCC)CC3)=O | 5DEA3877C17A19B4_221D8574E6DFF56C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CS3)Br)Br | BA5C85A1CDFD0EAB_A7E153F2E8176E75_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3C=CC=CC3=C4 | 90368052FC1E580E_523A5EA328DC40B2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CSC3 | ABBCAEFCCFA2821B_4273E2EBD9CADA0E_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCC)CCC3)=O | B252FAE823A74A3D_4BEABF556EB3E7DB_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)C3=C(C=CC=C3)F | 4E1FE89CBE037052_F6B0380F57459DD8_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=C[NH]3)S4 | A296120C9951EACA_129A16020591DB8E_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=CC=C4)[N](=O)=O | 8E7D053A504CE47D_3F754EDC9B7D3DE4_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H](O3)C4=CC=CC=C4 | 1898DE124C6C1F38_DCB6F691B9F09598_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N[S](C)(=O)=O)C=C3)=O | 877104A5008847D6_8DAB09D9E69EBA91_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC=CC3)=O | D6469D73FD830AC0_FCA62CD2C9D28199_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OC)C=C3C)OC)=O | CB793A699C7734F9_9749E76302D5DD11_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CN=CC=C3 | A3938A2C8629D60E_BF4DC3895C8B209D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OCC4=CN=CC=C4 | D63C7FD6F1E189EA_0033B0A815DA2159_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=CC(=C3)OC)=O | D3C16D55DB733F0E_C483EEE1610DC69C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(OC)(C)C)S3)C)=O | 8A79325B4905E26B_CB7033960A9BED60_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](C=C3)C)=O | B827B377A6CBCF24_2DC490C4B55184E0_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CCOCC3)=O | 49F1CB5AB19495C6_85C5524A57C3BF5E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=NO3)C)CC4)=O | 1A893120338CAE32_1F95DFA4FFE676E8_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@H](C3)C4=CC=CC=C4 | E94A9013077B7CE1_8DA6C0089FF1A0FA_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC(OC)CC3)C)=O | 38317BB7D3B7881C_0EE6B1D0D71D146F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC[N]4C3=C(C=C(C)C=C3)C=C4)=O | E3D03E95D59E36A5_05BE9D01200C6319_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)F)F)C(=O)C4=CC=CC=C4 | 2C762E0FE913E660_2A8D28BAF3585E77_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(C)=O)OC4=C3C=CC(=C4)C)=O | 1B3A37E12B1D4AD8_C0ACA86C0516BD04_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C)=O | 53EF82F6F818F3AA_AEDE02371DB6A979_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C(CC3CC3)S4 | 187B58D1C313FAF8_982B0A84A36B7AE7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O)=O | 67FE51CE4AC4AA69_A057A3960C3513A3_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(C)(C)C)C=CC=C3)=O | 1B31607B11805A32_A98076753290A2C8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC(=C(OCC)C=C3)F)=O)=O | BE8FF43D2309E627_FF1E315F5C1F4B2D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CNC3)=O | DDFB3C665DBE98C7_497B61D6386FA446_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=CC=CC=C3)C4=CC=CC=C4 | C2001DE4B8892B08_490615FA38C539ED_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3=CC=C(C=C3)F | 7FE1704EC96604FC_6B14561C13B170B3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)NN5C(=O)C4CC=CCC4C5=O | 1FBAE3A8A6E35F7B_BBAEA9F12DA34F82_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=CN=CC=C4 | F59D31E3D20DD9A7_1FD93ED34687DBF1_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC(=N3)[S](=O)(=O)C)=O | 2569694890A70946_DDEC9FD16E473666_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC=CC(=C3)OC)CCCCC4)=O | 97821D98344D71A8_A87F7EAB3FDF9B2F_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N=[S](C)(=O)C)=O | F894DB7E5ED8C658_956B6DD65DEDAAB3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC3N4CC(C)OCC4)=O | 0ECB2F8E980939EB_CED0BD0E0F1E81AD_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)[N](=O)=O)F)F)F | 4371C907470FECF5_4439A5C4D72D9FCC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CC=C[N]3C=N4 | 6A572D1927E106E6_78F0175B0B4C6BD2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=C3CCC(C)(C)C4)=O | 57C3DB05F3EE6C40_2525F1A4ECEEEC26_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](N=C3C)C4=CC=CC=C4)C)=O | C79BFF38B2DD4E01_14412CBFCD148CFA_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(CC)C=C3)=O | F08A9A206C450996_B6185993219C9082_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC=C(C)O4)C5=CC=CC=C5)=O | 8653C3949492E2DF_0829C0EC53A302C2_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3CCNCC3)=O | 1264B36C82831FF2_602C4FDDD440C2EB_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C)C=C([N]3C=C4)C)=O | A23D3DD909907989_EECFBCFB70A3F9B9_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C45CC3(CC(CC(C)(C3)C4)(C)C5)C)=O | FA7E87AD23CADCC0_7C1CCBF5DAE716D9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC(=CC=C3)F)CCC4 | 59E6D6734F821C69_660F8A909CD9022F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[NH]C4=C3CCCC4 | B9272419E8EAA5A5_11DC53D4D112D94A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CCN3CCOCC3 | EE20C477281E62B2_A175540E14128CE5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(NN)C3=CC=CC=C3)=O | 894B19DBC414DAD9_F6D5C04E425342D8_6038_DP | 27 |
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