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)C[N]3C=C(C#N)C=N3 | 702E20146B135033_6E9E8FDE2CB0B583_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCCCO3 | 89C668636C9906C8_3CA264E8C07A1564_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CN(C)C[C@@H]3C4=CN=CC=C4)=O | A0A269D0EAC2813A_49BB2EEB250CCAFF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(C)(C)OC3=O)C=C4)=O | 2DA144CB0F46D027_C2D176FD08AEA132_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CCCOC3 | 980017A9C521BEEE_B50DD03388236B6D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C)N=CN=C3CC4)=O | 999816F076B71421_9358F3325187E3DB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C(C)C)N[S](=O)(=O)N)=O | 55EC79D4798CE969_9CF0FB5A333ABE01_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)C)C=CC(=C3)F)=O | 7DD59D55262D7A1C_FECABB46F28B330A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(OC)=O)S3)C)=O | DFFF2893C5E49015_66FEA1E44C134691_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)[N]4C=CC=N4 | AFF4633B60190327_69189FC993D8A5B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=C(C=C3)[S](=O)(=O)Cl | 587539FE2DFE0A2C_6CFFF6E3484CF21A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3CC3 | 8DBEA4B6594E420F_6EAD75A3494E6F9E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC)=O | 48D331227D006C64_10BD46F9075CEE85_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(CNC[C@H]3C)C)=O | 573EBD4CED6E921A_0A15E52F71A6ED16_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CCCC3(CC3)[S]4(=O)=O | 996131E73DDC3A16_84C6E56A84003A09_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C(=O)N4CCCCC4 | F79DD2DEA92C65E6_947E969F40CFB9D2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC4CCC4 | 1A242D136969A372_98A2E758700A3033_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(C)C)C(C=C3)=O)=O | B886066E53FCFE39_45FF0B6F9F3E01B2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C(=O)C[C@H]4C5=CC=C(C=C5)F | DE77B6D5632FBE08_78A1D6F59B4C11AA_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@@H]([C@H]4CC[C@@H]3C4)C5=CC=CC=C5 | CEBDDF4EE12CE7DD_E75B0C6382C2AE27_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CCOCCOC)C=C3)=O | 67BE2DE40F6C3AFA_8E4AC592F8BABBD3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(C)(C)C3)=O | 90D2E76FE315C717_EBBEE0AF80585D3D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CNC3)OC=N4)=O | 8BA78661889AA18F_3C1662E62EFA5CF0_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3CC3)F | 05928D621D586BEC_9A91CBE08D56C247_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3=CN=N[NH]3)=O | E3E1A75883AF2989_9A0F81E02B435354_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C[N]3C)=O | C62A75AEE04BE16B_B371FE1C0BFE95D6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCCNC3)CC=C)=O | C1F1041DAE1B2EE2_52ED1ED4082A387B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(COC)CCOCC3)=O | 9A853506F534E83E_1203B165C78851F0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=O)CCC4)C)=O | 170C95214EBF9CBE_DCE58617D6E95F37_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCC3=C(C=NC(=N3)C4CC4)C5 | C81414A25A6C6F74_CC6A3EEEF1CD7F7F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC4=C([N]3CC)C=CC=C4)=O | 1843BBEF466AD470_9101251866656280_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=N3)C4CC4)C5=CC=CC=C5 | 4A089EC5997DF2D1_A7B53443FC0606DC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=C3)C4=CC=CC=C4)C5=CC=CC=C5 | DA3DFEA6B0DED19C_3960B3F9FE5CF48C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CON=C3C)=O | 8C01B42A91C24904_D4149CEF0572A18A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)OC4=CC=CC=C4 | 204907BFCC46F04A_7D6E4377C8BA862C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCOC3(CCOCC3)C4 | F4F2B7CB6C6DB8C0_6372116740CFC33E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C)CCNCC3)=O | 55D277564B07B7DE_6FE2A4A8EDF2978A_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC=CCO3 | 9FEBDC44A6926A77_9F820B7232204926_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[S](=O)(=O)CC34CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 27AE4D21A2ADD6FC_0A7D258F97EB30F4_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCNCC3)=O | 79B48E3FCD6CD27C_51069FD2F5EE0B36_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)N4CCCC4 | 516043A66E55F2A7_510E3EA1BA8DB93F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=NC=CC=C4 | 5F814B3B22FB2957_423235CA423D50FE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNCC3)=O)=O | 742E12109659E34C_198AE793FC0C45BC_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C4CCOCC4)=O | C2E63EFFDAAF48D3_0F56008816B3461E_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C([NH]3)C4CCNCC4)=O | BD02F15D9DA3D949_010BF6B2C76B918D_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)CN4CCNCC4)=O | FECDE3DE5E8804C3_8E64D505249F6B69_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCOC4 | 4FB3BCAC499CE609_1BE45A76DE6C5011_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)[S](=O)(=O)Cl)[N](=O)=O | EB55C6E56667A7F4_0D4D6C3B0265BDD9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC=C[N]4C)=O | 4098F333A4391B5F_06A6C83EC0781C1A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)O3)[S](=O)(=O)Cl)=O | 81F5D61309A727A6_70CA32A9270C0610_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)[N](=O)=O | B36A646626E39496_40F8540B0A3832DD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C(CC)C=CC=C4)=O | 357F2540823E2F02_4CD0F2D30A66593A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCCCO3 | BC2C1D58A0D3CF40_8E52671FE7848433_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)O | F6B59BAC0CE7C1D0_60DD1CD05FAFAECA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCN(CC3)C(=O)OCC4C6=C(C5=C4C=CC=C5)C=CC=C6 | D4280568AEFE3E98_A91FE3D548C4AB6E_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3ON=C(C(C)(C)C)C3)=O | A1415672C4083293_E93789568E216077_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCCN3)OC=N4)=O | B715F86B028BF897_0B9DD617D27904EF_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)CC=C)=O | BFA4192E70587C9F_F1BEAD4A641803D3_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CC=C)=O | 2118263E8B7D0010_D2C5B063B9678BB9_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)OC3=O)C)=O | 1A252CDDAFE2166A_261F0994FC3AD32C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](CCNC3)C=N4)=O | 7B02D40296CEABCA_223BC9FEE8A2260E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CSCN3C(=O)C4CCCC4 | 2FDBA61A983745A5_57DA6EB156A349EA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | C3E7027A4A886502_0F8D02C31E3810C6_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OC)C3)NC)=O | 420889307BBA9627_5E30991194758D5C_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=C([NH]4)C5=CC=CC=C5 | AFEF534ACC464F3E_1BFD82A5DA35E78A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4COC4 | 11C4D0ECD4C7C88F_CC0F30D645D7DFC1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3C[C@@H](C(C)C)C4=C3C=CC=C4)=O | 19C11EE7D2E4C273_387114A0F3D9589F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=CC=C(C)C=C3)C(CC4)=O)=O | 6AC0F69C0096AE6C_B41F3C818A442D9D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)[N](N=C3)C)=O | 7CEB53E159C9CD8B_9DEEB77FB228817A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)COC4=CC=CC=C4 | 3699934FF5B1D7EB_DB3EBD3C0C323985_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCN3C(=O)C4=CC=CC=C4 | 3E9E121AAB73AC9C_B36942DD8054DC64_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=NNC(=O)C=C3C4 | E38712865C1D772B_3D8ECC4B12F15925_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]N=C3 | A628D888EE1DBB16_F8F4427F5331EB2F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([N]3C)C4COCCN4)=O | 3D30356982172B2D_3C2D0146ECFAF6EA_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3SCCC3C)=O | DB107DC9AB18DE87_0E83E02131399368_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CC3CCC3 | 32CB99DEAB248B80_09136C37F2F73067_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OCCN4C)=O | B486C36A2AE232EA_28547C1DD6DBA45B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CCCC=C | 9E89079B538749E6_81C71E0DFC483240_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCNC3)CCC4)=O | 33E99DF7D803E0D5_0A66681D7BB9C16B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C4=C(S3)C=CC=C4)=O | 6C0E8DDDC7B266F0_9D6A7A7E373E3AF4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)COC)=O | 4F1F1AB329ABF9FC_53E9967B10E4D85C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CCC4=CC=CC=C4 | DA66E2B4AE9EEB9B_029720771A36AB54_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3CCCN3)=O)=O | ACEC3D1461B0DF75_2844488BEE8A922A_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C(C)(C)C)=O | 0E736CC9199A2031_6B94E2D68319A3F4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4(F)COC4 | E782DA5CBAB9D86F_899672090C60F159_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]N=N4 | 174A373C17721C25_387F96E0ADDC1609_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3)C4=CC=CC=C4 | 607B9BDF4E3A5D40_1053EDEEBD573533_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[S](=O)(=O)Cl)C)=O | 080E6033CA3E99B6_6175DEC0973A5E3A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=NC=C3)=O | 9EB7EC6368DD5C98_A95B56D95ECAD6C2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(OC)CC3)=O | 08B00911846FBB36_11CCED21A3CC40E1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC(C)C)=O)=O | 24E22AD87AB283CB_94AF85004188F1A4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C(=C3)[S](=O)(=O)N)=O | 50A46A8B64F60C36_05F686B00D10A105_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CC3CCCC3 | 30420093BAF4723F_8D135964300915AA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)F)=O | 430ABE54E5727ECD_F6B0E9B7B425E77E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=NC(=N3)C(C)C)OC4=C[N](N=C4)C)=O | 97D8ABBAA649A975_93689A16CC00769B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]([C@H](CC)C)N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 2660E09399B182E9_A1041E2ECA0352BD_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC34CC[S](=O)(=O)CC4)=O | 502215ECA40D0E2C_3E16930227274F1E_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CCOCCOC)=O | 8D090F0AC07C5B0A_49B9E68BEDCD9D48_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCN[C@H]3C4)=O | 6794329EA889A503_DDD6E85593555762_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)CN4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 1642CCAC6A6025FB_E0B56E82FFFAE5B6_6038_UN | 46 |
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