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(CNC3)CC=C)=O | 043ED580A9A1A449_A95F613FB4CCDBD4_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)OC4=CC=CC=C4)F | 0582C1A1CAAC938B_B8A56F7EB96084F9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=C(C=C(C)C=C3)C(O4)=O)C)=O | 29277E16B8DB8DEB_2D1D7F7F217D20C0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC=CC3 | F180AB580065F4A0_63EDD86B164C7469_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)C)C)[S](N(C)C)(=O)=O)=O | CEB082317C9E4481_905A9AC60ED903FA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)OC4=CC=CC=C4 | F16C73ACDF558672_71EBDCA3982C1C77_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC=CCC3 | C969F36E4FB6A39B_974C1DAC308BF173_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[NH]N=C4C)=O | E9F8D24C70DF0243_34EB421C7C1EBCF5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)C4CCC3C=C4)=O | 64CA1D89C37A6CCF_DB14DC1E0E363860_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCO[C@H]3C(C)=C)=O | 4E9EFB02A9561A75_AD01D36281ECC3D5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3)=O | 8C965F1A03454D04_D00C05BA82C3CEDF_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=CC=C3)=O | D2CB9C35F46B8429_CE79F96B4E76A8CC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC3 | 63F0A09C949B96BA_584F35DBFC11598D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCC(C)C3)=O | 02475D531E90F3E5_3358E3D0C7C2D3D7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=CN(CCC[N]3C=CN=C3)C4=O | 2FA01C896ADB3FE2_B28DF98E2D0E492B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)C4=C(CC3)[NH]N=C4)=O | A9B2268B7E70D4F4_1DA1006D57D555AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)=CC3=CC=CC=C3)=O | BE76D973A9A92C78_D98698BDEC22E179_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(C(CNC3)C#N)C4)=O | 13D9CA55B329F73F_13C0DFDC5DF9C1C0_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CC3C=C4 | C48D971755F45407_ACEB67919D90C39A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC)=O | 0E7F5247AC13B145_CE67CB643DE11B12_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=O)=O | 27F9C3C0966C6613_03A8E9B5B2B420CF_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(C=C(C=C3)F)F)=O | E4EE5A425681906B_1B79963639B4BACC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CN(C3C4CCN(C3)CC4)C(=O)NC5=O | CE42B345780AB471_C89BADE001BCF8A5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN4C(SC(=CC3=CC=C(OC)C=C3)C4=O)=S)=O | CA0A7F6D9B73AB82_169678EF19DDFBFD_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC=C3)=O | 190591AA1E8D3BF6_576BE2B3970A31DB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(OCC)=O)=O | 9988D9825F90E12A_CB42A3EC7B0A1FB8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC34CCNCC4)=O | E13FDA71366C61EF_00A96D69511CB4B5_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[S](=O)CCC3 | 0BE5C8D6071CC2E4_A453242E1440FE99_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CCN(C)C)=O | 0657AC6316EC7C2E_696DB598B2CACA9E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4CC4 | 46159C8B874B9C13_B68721E9909CEB2A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H]3C(OCC)=O)=O | 571E41EE09330665_7945E45A354E3CD0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)C=N4)=O | 3C213169DEE2BBCD_61D1A0C90F9B3737_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)F | A2B5A72CB97DDE31_AD77CF0863B62052_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)=O)=O | 595F1C7F0DAD1CCC_2E82976863C47CEB_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC)=O | D25DF2270A3AAC35_566206EB2E3424A2_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(OCC)=O)=O | 0E396389E81BD9D8_2C150FA8073E1896_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C4=CC(=C(OC)C=C4)OC)C)=O | 4FF1DEF1ED362DD0_162835B129B50A7F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCNC)=O | F9CF9CB9DD67F48D_8C2D8AD2050E6826_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCOC)C(CC3)=O)=O | 22A0EC8DAAE33319_2F7AC7A5ECCAC8A4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C(C)[NH]3)=O | F843A49F3E8CE3DB_D39CCF25CDF723D4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=C3)C#N | 3055883E18244FCA_40F2D169EF481F7F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=N[NH]C(=N3)C)=O | B757EC74D1380663_5E30782F69F90F70_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3C)C)C)=O | 4920F72D29C67D9C_890CD36566532AF3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCC[C@H]3C(OC)=O)=O | 6751E374B2D28462_6F33B726F2871CA0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(=C3)C(C)C)C(C)C)=O | AFFA085411800AAE_C8EFFC8E60DA90A3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=C(C=C3)C4=CC=CC=C4)=O | 507E15ED78CD0CDC_C54A716DC7D50291_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C4=C(N=C3)C=CC=C4 | 8F66BF96BE793DE8_972C0D4ECEF84196_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)N4CCCC4 | FE4600F9C19D2BAF_2CF4D887E9553B36_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=N[N]3C4CNC4)=O | FC4EB25045A4315C_2EC0BB686F6C7C84_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C(N)=O)F)=O | B0AB7F22597A0A98_0952F95E4C866BA7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)C(=O)N)=O | 254A85FC526D0247_504020F9EC8F92E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(OC)=O)F)=O | AF660E4278FCF1BC_2910C3FD4ED7A8FF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3F)C(N)=O)=O | B4281E4A26E3AEE5_FAB08CA9E0CCB1CF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4[N]3C=C(C)S4)=O | 052135D7F34641F0_348C4E41714ABC2D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C4SC(=C[N]34)C)=O | EE7CA8E32AB8A17D_09E8A205AFCBCC43_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CC3C4=CC=CC=C4)=O | 77CE07E5C7802090_238E27D03A9E7EB9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)N)=O | 9DB7FF0FDCFE8AC7_68ABE633E944CE4F_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C=CC(=C3)[N](=O)=O)=O | E6C6A31E62CDC544_B787D1E34A283B1C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C4=C(N=C3CC)C=CC=C4)=O | 98454306523D398B_37B06E4D832A905C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C#C | 104B89C4D0D489A0_6889EF4FCB814C8A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C[S](CCC3=N[N]4C)(=O)=O)=O | 1FFEE2A1E1B8B557_B3C0B16ECDF0DE10_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN([S](C3=C([NH]N=C3C)C)(=O)=O)C4)=O | 88FF2B8AF19DCC2F_61B7E5A22894AF4D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(OC)C=C3)=O | 4B46CC70CF0FA8E9_9352ACB4BBEBC2F4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NC3=C(CCCC3)[N]4C5=CC=CC=C5 | B37CEEC3B910BFDE_2D69E1432EC25397_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)C)=O | 302D46FCAF419942_22E9EE315822E06D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=C(C(CC)(C)C)C=C3)C(C)(C)CC)=O | BBC56B38C213DD60_E1D3AE5A4F057F0B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CS3)C4=CC=CC=C4 | 5BC03D50444EB744_39D18FF98D895B24_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=CC=C3)C)=O | 9BDBFE2684D84779_7DD4091128D8BA26_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N[S](C4=CC=C(C)C=C4)(=O)=O)=O | 7C7039B53A525DF6_4EBFE615361B810C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)=O)S3)=O | 8CB8EE9464EB69B6_5443FA16F2A0D193_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)=C)=O | 1DF58F2E793AF335_CEE14D447FD9818B_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]3CC[C](=[CH2])CC3 | E8D3694729B0DFC4_35A292B7F57B0CFC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=CC=C4)=O | ADCAFD81AF73DF76_ED4D8140F7990F44_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCCC)C=C3)=O | 1444EC51DCB11894_BA162AFC16902182_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)[S](=O)(=O)Cl)F)F)F | FB4B329C75FEBBB4_ADD1D23392BCC290_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C3(C)C)(C)C)F)=O | 3E4B13FA424B6BD2_EF160ADB7532CD51_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=C([NH]3)C4CCOCC4 | CDE14DA49399CF9A_333E772B219E5821_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3=C(C=CS3)C4=O | 049C5433B2F1AEE5_994D5DC6781EE2D0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4C(=O)C3=C(C=CC=C3)C4=O | 4552998C4398B34A_399A5F77E4F3F753_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3OC)OC)=O | 7EE818E77B702D0B_40DF23964CE6CED2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=CC3=CC=C4 | 7D7F70502D9806A4_5B1580E078734E3F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4C3=C(C=CC=C3)SC5=C4C=CC=C5 | 8F9F6E295681C316_C875F3A9DDEF5CD6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4 | F6454752A47AA223_6D03F7561D24B452_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)C(=C3C)C)C)C)=O | 2AB4E76DAF6CD98B_9CA3D8A5D6303371_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(OCCC)C=C3)=O)=O | E321761C22D73C1E_7168EDE494C3743E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(CC)C=C3)=O)=O | BB4C57BF240CEDDE_3EA6FD4EDC7CF730_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=O)C3=C(C=CC(=C3)F)O4 | 4546D31E5CF4B142_4DE7A251F1443641_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C=C)=O | 67D6A4300DE89E3A_0F404A81D5D1346B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC=CC3=C(C=CC=C3)F | 660D182B11553A15_8B28B815B82065CE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C)C)=O | C1486A7D9A5FBDF0_4B2E43E08C6EF459_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)COC3 | E10D44F190B43275_EB8E5DB094312735_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | B32550E727D6AA26_03673F45B43E28D9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OC=N4 | 6FA59A1F83DAC41C_1C30DEA8A6E1D6BC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3F)F)F)[S](N)(=O)=O)=O | AC51D7C41DAC193F_7AA941376B662FB3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3)N)=O | B33A14588EF17648_9D71238B4C22E86C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)[N](C(=C3)C)C4CCCCC4)=O | A35D5F298ADA8AA6_98DF28A074D4882D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN[S](N=C3C)(=O)=O)=O | BD00B8C752C711AA_0E3B5C5CBE262747_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3C4=C(C(=CC=C4)Cl)Cl | B9A5AD7FBB925C0A_1BBB35A398C17F52_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)OCCCOC)=O | 87BC85250C31C733_04EC17C7D9C0BCA6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4C3CNCC3[S](C4)(=O)=O)=O | 0FDC853269847176_57910B78C0548369_6038_DP | 27 |
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