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)C3=CC=N[N]3CC4CC4 | F2E5B8AEF8A062A4_B3BD00F334EA18A7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=N3)CC4=CC=C(C=C4)F)=O | 0496FAE874605027_5A9DB14DDC26A6B6_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCOCC3 | DA1956D3EC0D9C31_A77D85415E74CF2F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(B(O)OC3)C=C4)=O | A5566ADB0BA6873E_E615DF58AD3CEEB0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C#N | 935CB16B6C49636D_630ED959C246073B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[S](=O)C)=O | 92C3DF5E71F316C6_8B0BC34FF604CEDF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)OCC4CCC4 | 3287E54DB0863FD9_F18BD006650DE256_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3N=CC=NC3=C4)F | 97156B275A7478DD_1AF53CA96B4394BF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](C)(=O)=O)CC3)=O | 5492A3F7396BE9A0_A2F516D77D69336A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)[N]4C=CC=C4)=O | A6E89558125B1ED4_E7E7FAD381ECFB2F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCCCC4 | B0F01D448F12D263_D83B3BD5CCD40E09_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=C(C)C=NC=C3)S4)=O | 625B47C166446CEB_21E7747A08DA93C2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=CS3)C)=O | 28F12CF3A05009A6_8EB2F7F853C61609_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CN=CC=C3 | A109573D35EF48AC_E93644245A527BA3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)N4C(=O)C=CC4=O | 59D01A7F44D47502_01B0D8207C2A735A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(C)[S](=O)(=O)C)=O | 96288EB8C59679FE_4A6A1B4B5F6883A0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4C(=O)CCC4=O)[N](=O)=O | 91B1CA827681D817_C23DC7A54A18CF43_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC=C(C=C3)F | 4FAB312AB0AFB937_B6702F1F75D67909_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC)C=CC(=C3[NH]4)F)=O | 85A79B3810CDC0CA_FCD04A27F5E2DEAF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4CC4 | C1F479D444C8852F_EE4082D1A4A40145_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C(=O)N)=O | 587B2B890F964DA9_139BE1BDD9FB5AAE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)CC3=CC=CC=C3)=O | 44D18617782B3A7C_D2DD2F12B8DAEC41_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OCC)=O)=C)=O | 4BD38479CF39B4F3_F151B52E34994177_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(CC)C(CC3)=O)C4=C[N](N=C4)C)=O | 8BA2C536232D500E_D0734618C6222876_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=CC=C(C=C4)C)=O | 04A76AE319F595EF_36FA2EA74FD7DB7B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=C(C=CC=C4)C)=O | E146391591E046B2_37C53094105B9B34_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C3CCCCC3)=O | 422DE75B8C01FC93_84434D297A81784B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)N4CCCCC4 | B14753CFF20B55BF_7FFBDBA01843683F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)N4CCCC4 | E5D83E3A13DD67BE_CF56EC8623F49E8C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)CC4=CC5=C(C=C4)N=CC=C5)=O | F9C88F92B89E1E35_0AB21EBA77921CDA_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C[NH]C=N3)=O | A5E0BEF471134777_E3442A905240BFED_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C(C4=C3C=CC=C4)=O)=O | 9D322E6B60B448D8_145E1C38A51068B5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34N(CCC3)CCC4 | 21BA2F542FA6B3F4_F75D1D87AF3E5D55_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=CC(=C4)C)=O | C1300FD9B63E9645_08F840AB678D6CD8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=C(C(=C4)C)C)=O | 7AA386C366D0D3D9_9F326F21BEBDDC12_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)CC)=O | F9AEDF69FD9F0ACC_D76FB4B7A0A53E60_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NN=C4[N]3N=C(OC)C=C4)=O | 9C0892B1CD6AB1D9_3CDA60F2F01B4330_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)N4SC3=C(C=CC=C3)C4=O)=O | FB6F3C05653AF539_7FB056326BE8DB91_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C(S3)[N]4C=CC=C4)=O | D6029B37864773E7_5B2839DC46C4DFF1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4SC3=C(C=CC=C3)C4=O | 335C0474F80CCB63_174A888572B597E2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4NC3=C(C=CC=C3)C4=O | B40EF81344252E58_45064C0F40D1650A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)S4)=O | DB302ADBD1BA46DA_CCC8E7F585C87A3F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCSCC3)[N]4C=NN=N4 | D4E472DFA6EE1E0B_9661C52A9DBB6FB7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)[N]4C=CC=C4 | 56CF5AC6A62C144D_7AE7B52D4E0E0DDD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=C3[N](=O)=O)N)=O | 054530FDF4926E44_0E8AA57B6370F9EE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C[S](=O)(=O)C)=O | FC6C61ED7418969B_027823278817E8AB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4CCOC4 | 6B07E0BED68FA578_693526D9107A54C0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=COC=C4 | 582F6A76CF8F6C17_8C2DC60A45B6A258_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C(N=N[N]3C)C4)=O | 5A999B9E29A19252_3EB5993A0258DBFF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C4=C(N=C3C)C=C(C(=C4)F)F)=O | 0E1165B3818D7DC9_D33F3911E281F6FD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=C(C=C3)C#N)C#N | 0AB9128E71256561_996B2B37E002EBDB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)C(C)=O)=O | BF80559FA01208CB_DE9C90C2207AB7FE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(OC)C=CC=N3)C)=O | 4C6AED5A21B24148_0204A6F5E99E338B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CCC4=C(C=CC=C4)[N](=O)=O | 825C5D7832433F6E_4CDFCA842627CCC6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C=C(C)C=C3)=O)=O | 40FF3AF1BA13B0F9_9C7C0F18610F500E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)=O)O3)=O | B4D8220573D2E2FA_B3CEC1876A4DB649_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=NC4=C3C=C(C)C=C4)=O | 1F8FE1FD2423F9B2_954BDF3DDA12E1F0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C)C(=O)N)C4=C3C=CC=C4)=O | 677CE6FD5BE5FF7B_B24B17F2BEBE71A7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCCCCCCCC)C)=O | 19363692AADC687B_5F6DE95E6F43B126_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]N=NC3=NC=C4 | 2C2465DA1F1387B4_F1F3A77E050AF14A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=C(OC)C=C3)=O | E51FDF717390AF35_A07564FA86EC18EA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C=C[N]4CC(C)C)=O | 10AFB2B92106F369_31DBE4BD03C1D796_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(CC)CC)C=C3)=O | C65D7CF7BEC147B4_510B0E51F972F79E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CCOC4 | 63F0BAFFB9752CA4_228E039812209E31_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCC)(C)C)=O | 02D4E37437BA1773_D75463EFF44A3554_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)Cl)F | 2D1D452659D12146_DEC2E79A288BAD7A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC(=CC(=C3)C)F)N=N4)=O | DBD454F628A1835B_4078D62F7BCCC9D9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3N=CC=C4 | E4A4FFE847519C22_74B92ECB7D3A7107_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C=CC3=C(C=CC=C3)C4=O | 6ECAF3FD47512871_A69B4EE50856F1A8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(C)[N]3C)C=C4)=O | 1C7402649AC9F2FC_D74B5C5EAD9EF9E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=C[NH]3 | 697F7304ADA3303E_DA8EC0653113D890_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=CC=CC(=C3)OC)C)=O | 8C9C65111E026A74_34EF6901BA3A2C92_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N4CCCCC4=O | 834F92675869B082_64CA70D9BFA72D15_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3(C)C)=O | DFE64A5F5323362C_FE25F1B2599B71F9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=NC=CC=C3)=O | 525160FB48812E5E_9B4DA5F2F3FD9A4C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN(C3=C(C=N[N]3C)C4=O)C)=O | EF14C95D509158F9_D88CF23B68FBCF59_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC[S](C)(=O)=O)C3=CC=CC=C3)=O | E57B3133A1F2153B_20CAEEDAEFDE1AE3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC=C3)[N](=O)=O)=O | E2B60CA1A505BB3F_C3172AF7146BE59F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C#N)=O | 83BD5051AF4F0BD9_611F78D990C04B2D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(C)S3)C=C4)=O | D6B476E7BAB0E552_46605E28F28F7CB8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3C4=CC(=CC=C4)F | 251D24D1415A3BAF_78B1D9D62D401B16_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCOC4)=O | A276FB943398367E_9C1ECD4575737CB1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4CCNC4)=O | ED661357885071DA_259D1F6F01649DD5_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OC)(C)C)=O | 2A135EC2240CE056_1C1CE57EFC0DF405_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4=C3N=C(C)S4)=O | B15B2B16A8B61C8A_90D78177E6F6E979_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)CC4CCCC4)=O | 5A4C4411496D1A63_15B23E3D3DC9AFB8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)C=C3)Cl)F)=O | D75DE231D19E47F2_8412D8E5A2FCB0BC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N(C)C)C=C3F)[N](=O)=O)=O | 5DC0199439EBCDA3_CF9FBB6B00B49237_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OB(O)C4=C3C=CC=C4)=O | 6157944E11E723C0_2D9B8036C95714E1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCC)C=CC=N3)=O | AD4B55C08E3BF08B_F137C1DEC2D2AD46_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H](OC)CN3C(=O)C)=O | A6015517C4180A65_25E0728B78B62D78_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(C)(C)C)S3)[S](=O)(=O)Cl)=O | 8ECE9AFAE4212CC8_B18B52C59E66314F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)C4=CC=C[N]34 | 9A2A93594ACB4EB1_636803586129F6B8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=CC=NC=C3)=O | 18109B6E0A51B7A9_5059254DE6924D4D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](CC3=NOC(=N3)C)N=N4)C)=O | 85B654233D01DF47_0E5845B197C06F9D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CSC)(C)C)=O | 1359C1276B84F7AC_BE1930BF614EC145_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C(N=C(C(C)C)[NH]3)C4)=O | 771E814DF1FE1C22_3304B61DBC60EE99_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(N3CCOCC3)C4=CC(=C(C=C4)Cl)Cl | 1E43CB71476EE854_5DCDBC5008D7ECAB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC=NC=C4 | 4EFAA1D13668CA40_AB6096A54970EBB1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3)C(=O)OCC4=CC=CC=C4 | 2E1750C132A95563_8A0D686199997D44_6038_UN | 31 |
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