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(N=N[N]3CC)C)=O | 5EAAB2A7B711256C_FE32A9011B9E61D1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4=CC5=C(C=C4)OCCO5 | B174A95C57CB8EDE_CA9333CE359F60EB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=N3)OC)=O | 0B48193EC0B89582_B627D3A11CE98998_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=CC=C3)O4 | 73DC9ADAE01D7D29_264E2B1B133BA652_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(OC)=O)CC3)=O | 0337ED336527681B_77DBD56A70327500_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CCSC3=N4 | 1F983BE8D815731F_8FA53EE462A8CF21_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C(=CC=C4F)F | D7DB78229176418E_15BB522722C670C0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCCN3C(N4C)=O)=O | C8507438BE657257_406C174EBDB0F268_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(N)C=C3)=O | 2B68A045123764FD_6FAF50B6E654E28C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[S](=O)(=O)Cl | E2874CE0ED6F8432_F75340AC5E0E16F2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]N=C3[S](N)(=O)=O)=O | 990469009BA9F15C_953F71533B0674EF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C3CCNCC3)=O | 7C091EE1F99678D1_843AF6BAE03F7B88_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)S | 855C7568CE13C1F7_A08A017B0801D419_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=NC4=C(N=C3)C=CC=C4)=O | D8EFE7AA19A431F4_2C36CF7771CADDF4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC=NC(=C3C=C4)N)=O | 8554A6388C690397_72CED6F4ECD83419_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=C3)C)C)=O | E76145B26D4C4893_1070ADB93D6DCE82_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)F)=O | 4EADC8E10FC271D9_A23EF36FBC23D900_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=CC=C(C=C3)F)=O | B085054CC3E22028_8664CD5C7677B457_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C=CC(=O)NC3=O | 83A9D3DCC6DE1B91_DC5335CE81F4E2CF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C=C)=O | 9F0368DAB2D0688A_CBF81B9B944B2B84_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CC4)=O | A15081A6733C17F6_AE4E33C3AFB6A088_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C(OC)=O)C=C3)=O | 6FBB7719FF9CD498_27236863A6190900_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3N=C(N)C=C3)=O | 21F27174DF9ABAB1_970F7C75FFD9320E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC4=CC=N[N]34)C5CC5 | 5AE0739F2424A93A_7CB28A39D1DBCC8C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4=C[N](C)N=C4)=O | 67420FF53BB65351_17291B1ABF6A17EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C[S](CN3C(C)=O)(=O)=O)=O | DE1A5182283F1C19_BE78A114192FA787_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=C(C=C3)F)O4 | 006A9BCB64783434_ECEA1A2EC5E48764_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=N3)C)=O | B1617E17ECFCEE1C_BDD6C119EE15A419_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCCCC3=C4 | E5937DD80D7DFB01_766BB772AE125AD4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(OC)C=N3)=O | 63207747EBEDF137_F8DC7649414BC8D3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(=C3)C(OC)=O)C)=O | C0BBDCDAF330A193_F339F3A980485100_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C(OCC)=O)C=C3)=O | 2AD27A9CC08389BF_E3FD80C1D8DABB73_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)NC(C(C)C)=O)=O | 0EC7AD6D776AF44F_8F53E60BD380FA6A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)CCOCCOC)=O | AA9F084F768B904B_9405F8A141A9A353_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N(C)CC3=CC=CC=C3)(=O)=O)C=C4)=O | 34506AB760051A7F_9346C16C48D75977_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N(C)C)C3=CC=CC=C3)=O | BC93EFD945877B74_36CDF7A9B9947BD9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)[C@H]3CC=CC[C@H]3C4=O | AF0F346FF3DCBDD2_B694747335574B07_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)N5C(=O)C4=C(C=CC=C4)C5=O | 0C0D69A799E3A382_4A5E1C11B1E39708_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC=CC(=C3)OC)N=N4)=O | 93CE686E52AC9671_05A017B8AE8862C2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)C[N]4C=C(C=N4)[N](=O)=O)=O | 8E1431BB6225A9D6_65DAF82AA989DDDF_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3CC)=O | 820F498F8CF357F7_4F7FA9A3B16FB4E0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C(=CC=NC3=C4)C5=CC(=C(OC)C=C5)OC)=O | 29C215A3158837D5_74B231935314476D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4CC4 | 7289FC35F472585B_479E45A59866B341_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3CCCOC3=C4C)=O | 0FE2FABDEB6AACBF_91435B9948F98680_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=O)C(=CO3)OCC4=CC=C(C=C4)F | EF93A1D313290BD7_1DA38538FEE7B142_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=CN=C3CC)=O | 5E13D453891A4B23_05715C552A070D5A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC=CC=N3)=O | 3F67CD75AD4C5026_99801D8391260B1D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCB(O)O)=O | 905BD7868D75AE3D_4236CDD8F227FDED_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C(N=C(C)[NH]3)C4)=O | 105AD90A301A6AF0_C29A76E18FB87566_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=N3)C#N)=O | 3B2611736219F07E_A93E2BDD62EC14D1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)=O)[N]3C)=O | 854F031680A44134_950D997D35A0676C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC(=CC=C3)[N](=O)=O | D2255225EF9131FA_54F2CDC7599C1D9B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CO3)C4=CC=CC=C4 | E1589ED9FFAD70A9_44C721DC7F64B754_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=C[N](C)N=C4)=O | 22456580DDB2F339_E916E4ACC07A51BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCCC(C(OCC)=O)C3)=O | A6DFA339F91E4D55_16FBE60B897048F2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(N(C3=CC(=C(C)C=C3)C)N4)=O)=O | 32EBF9F6B412A770_A74016120B23341D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C4=CC=CO4 | 9789E78F76095605_73F472FF83C66498_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C4=CC=CS4 | 4D23CB455BE4AEF4_5C75C92E16BBAACF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=N3)O4 | 4E870F648AE9C1A6_010F8CB952944F72_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=CC=C4 | F5FB8A2004B825F3_583A802EAF404CF9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[S](=O)(=O)C4=CC=CC=C4 | 9DD71FDB82ADF3D8_A524FED0CBD991FD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC=N4 | ECA25435F0C1381B_D82479DCFF797F0D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)C=C3)=O | D2D6A75CB50E3A27_6FF36F9B57553036_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC#C | BB44D53780864E76_B06748279713D526_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNCC#C)=O | 59A1825092F9F600_618EBA967CDCE235_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(OC)C=C3OC(C=C(C3=C4)C)=O)=O | C33F6F135DC8B2D0_2B84CBBC27CDD7A2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3=C(C=CC=C3F)F)C(=O)C4 | 3AD45C38780B9794_C3D3AEB5467A387D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=CC=NC=C4 | 1B0DB8209509114D_A382B641CAE6FA81_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4=CC=C(C=C4)[N](=O)=O | 1291CB2E009C317F_B40C2D5BAFB18C22_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)C3=CC=CC=C3 | BB763CFD825A4969_0B2783A39D853502_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NC=N4 | FCA2D8AF7F3AA503_D19172C6D26FDD97_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)C4=CC=C(C=C4)F | 0A41C6A1EB9B865F_551F117015708A30_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OC)C=C3)CC4)=O | 2238864D94E94006_E9EE12D4310C4089_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN[S](C3=CC(=C(C)C=C3)C)(=O)=O)=O | 7B12D3558641AE5F_89DD8EC03229E7BC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=C(C=CC=C3)F)[N]4C5=CC=CC=C5 | BD66580F857FA036_944976CC4BA32E20_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=C3C=CC(=C4C)C)=O | DF541EB04BDAE737_78930228A48FEA28_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)NCC4=CC=CC=C4 | 747231B421CE416D_7B624358EDBDDB1F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3C4=CC=CS4)C5=CC=CC=C5 | 5AE18CC558D67824_DC64FA04A3677F12_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C4=CC=NC=C4 | C8616548ED0A9D47_9EC0D8F6FF168EE5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C(C)(C)C)=O | 3A7DEB726AEA9364_299CD72334D03A55_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3CC4=CC(=CC=C4)F | 8BC021B9BAA93D72_E6F0113159F8A30C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCCCC3)S4 | 5A2CCA965DF4C79D_9ED0513C6BF13757_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)N3CCN(CC3)[S](=O)(=O)C4=CC=CC=C4 | 6FD2F65E0D7B68DC_0BF3528C99E680E3_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=CC(=C3)C)C4=CC=CS4)=O | DAB1C844418D8B64_B258320E539DA911_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)N4CCCCC4 | 78E94E944ACA8EAE_E41FF3908D1A6976_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=CC5=C(C=C4)C=CC=C5 | AEA7C9559F1CA9C9_10F9D4837CACAD03_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CSC3=NN=C[N]3C)O4)=O | 85B0190D2E2051ED_D6EA6341100ADEC7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)OC)=O | B171F194A3853E89_765010D382E4A5CD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=C(C=C3)Cl)Cl | BC0E8F4352957A9C_0A76C2DC50E61F8F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)CSC5=NC4=C(C=CC=C4)C(=O)N5CC6=CC=CC=C6 | 3B61C57E5692CFF5_5F1B394DD331C08E_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(C=C(C)C=C3)C)=O | F795640A30611971_81D5D8AE4B57B07E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3OCOCC3=CC(=C4)F | 9556046AD24AE17B_A73B2A7813AC594E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C)C=C3)=O)=O | E25E423C29A209B2_286D603038105A9A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N(CC)CC)(=O)=O)F)=O | D381AAEB55DDEA46_B56FD858A3AA0EE1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C)C4=C(C=CC=C4)F)=O | 183BE8A0F13C4B39_A0B7C5006C33A641_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(S3)C4=CC=C(C=C4)F)C)=O | 4D5106A7243ADBB8_DDA4464B7F8BBF25_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)N[S](=O)(=O)C4=CC(=CC=C4)F | 7F8ACFB2C3097D8F_0B12CAF42E0F3813_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(CN3C4=C(CC3C)C=CC=C4)OC=C5)=O | B036B35A7750A48E_C2E7329B57EEA130_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=C(C=C(C)C=C3)C)N=CC=C4)=O | D62224858EF032AE_34CEF63AC0DF67DD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(N)=O)C=CC=C3)=O | F8EB7F9962DC78DD_380AA58941277245_6038_UN | 27 |
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