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(C3(CNC3)OC4=CC=CC=C4)=O | 96308706624E39C5_6750544F0FB3255E_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(N)C=C3)=O | ECDC86AA6A5B41EF_8300DBDE21F2920D_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3F | D1462CDF3F9AA44A_C8E05E5104B1F117_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C(=C(OC)C=C3)OC)OC)=O | DE286447426D21BE_75C71E0D56480776_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC(=CC=C4)F | B79DE046540EC4E0_89ED8FB662624A24_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C[Si](CN3)(C)C)=O | 114E02F67C0CAFD4_71361AD1CF967DB7_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(OC)N=C3)C)=O | D9A80AF15C8648BE_1A377F5B50D45A45_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C([NH]3)C=CC=C4)C5CC5 | DBDE833A2DBB10D3_4F3F20636186C399_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CN=C3)C4OCCO4 | 8147FA8F3F1E94B8_1C02FF3A16FD0D67_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C=C3OC)=O | 2AB6B1F91D064527_53634F4AA5C2609C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@@H](C3=N[NH]C(=N3)C)C4(C)C)=O | A9AF26636D9082F5_3DA0A681424A1C70_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCCCC)CC)=O | C6B2D6C825699E1A_369121AAD471D388_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[C@@H]4CC[C@H]34 | 9B293A3C65B3F58C_3648258D1D2DB576_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=N3)C4CC4)OC)=O | 81805342E2754EE9_E109E8C64D0C2110_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3N=CNC4=O)=O | 1EBC35678C45EDDB_0F28A681B834648D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCNC3)=O | 3FD24E15FD73223E_ED4D9599734F76FA_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=NS3)OC)=O | 8EFD97F6642F35DB_6EAEC664071BF539_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=N[N](C(=C3)C)C)=O | 26BDCF2D50870B57_7AA8F3AD937178F7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(=CC(C)(C)C)C3=CC=CC=C3)=O | 648594B39300C5C9_172B9160AAF34C3E_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C4[N]3C=CC=C4 | 91C681F5F9AED994_D848479FCF5AEB3B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=C3OCC4=CC=CC=C4)=O | 71CB9DF4EFB342C0_32C603FABCC68AEA_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CNCCC3OC)=O | 8E56AB24127BDF12_BC9C1140787B0EF4_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C([NH]3)C4=CC=CC=C4 | 38EA1BF038919B2D_046239C38B1D021B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3C=CC=C4C)=O | 0A969F8EEDBBE977_E6810A622C470F0A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCCC3CCCC4 | 4026E396F25B9F6B_F42FAF94278955FF_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC3CC4 | E6759FA764F4E39D_2A50AE4100778575_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=CC(=C3)C(C)C)C=C4)=O | 5BCC73FEA0F49A46_217F35DAF11E05F5_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=C(CCC)C=C3)C=C4)=O | 0395CB577CC189B9_57DA4C6107513E55_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4[N]3CCCC4)=O | E942787553F49093_0C14FA6407902638_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(F)C(=O)OC)=O | 29E93918FE9D640D_721CAC7DE038A8EA_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNC4(C3)CCC4)=O | EE81CA9433CE5665_2F778FB6B233D22D_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=C(OCC)C=CC=C3)C=C4)=O | 13DE06F4F77D6824_A62273E56E4965CC_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=C(C(C)C)C=CC=C3)C=C4)=O | A1FAF50EF4489ACD_DEA8473B8DA7395C_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=C(C(C)C)C=C3)C=C4)=O | 2D8252409C26A74C_9B44A0A12EB15E8A_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=CC(=C3)OCC)C=C4)=O | 49646FEDA84989A8_48843CD76EC4E8C8_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CC3C5CC45 | B842DDE6005AEAF7_0E8EE8983DB58C7E_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CCCF)F | 9E7957F526ED58F8_2443656D99E25033_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(C)CCC[N]3N=C4)=O | 76C848384024C08F_C19CF9C432136F4B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NO[C@@H](C)[C@@H]3C)=O | 13F3709EC9F1FCA5_806BD42C25DD4E85_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NCC[C@@H](CC(C)C)C3)=O | 27FA42F64D4629C4_150069F7366C525B_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=NC=C3)F | 38E1CAEF620B59CE_0FD29C4462A7C940_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=N[NH]C=N3 | C226EF71730C1085_352EA91C373952D6_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4[N](C=N3)C5=C(OC4)C=CC=C5 | 4168908A37482D25_017A3D5DA3383927_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=COC=C3)C#N | B4E9BB1135840074_128021C96BBEA2C5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCCCC3)=O | 3A10A6102A0388F7_D87BB9E7E13DF184_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3=NN=C[N]3CCC4 | C2852584F7BBB47B_6FF1345E2AD29905_6038_UN | 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=CC=CO5 | 287A74093EC4ED98_5BB75EAC7D5B90B2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(OCC)=O)N=N3)=O | 1BD62F2D34960EC9_B6C47AD3C008DD93_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC4=C(C=C3)CC(C)CC4)=O | 6EF1D38950931946_F4A0F0DCF7487050_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3C=CN=C3CC4 | BBB6335C5FCC24C2_52A10FEA29142A7B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@]34COCC[C@@]3(CNC4)F)=O | 9242DC410B3BB8BF_90E34399357A327A_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(CC3=CC=C4)C#N | BE36A469F89B1953_8A03FC9DA3BF7738_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OC(C)C)OC)=O | 47BA11E63BE69BC8_20CA0555D834D35B_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)[S](=O)(=O)Cl)=O | EA3C2FB80711E2CD_04200C67587D544D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(CC)O3)=O | 7828FF399718210E_F862E00A6AA8F16E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OC3=CC=CC(=C3)CC)C=CC(=C4)F)=O | 29939B0CA7CDB713_91C5172256F24A1F_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)C4CC4 | 89D78790507589F8_B5481E1C0853E599_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C[NH]3)=O | 52D142A861FC46A0_F65252B5C1979D35_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(COCCOCCOCCOC)(C)C)=O | D0005C457B6BFD8B_8C64DB35E9C32B93_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)CC5=C4C=CC=CC4=CC=C5 | EF66F2446240E327_09F3B657ABFD18AB_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C](=[C]3CC[CH2]CC3)F | 291808E33C3120EF_B0B93D89FA174E8F_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3Cl)Cl)Cl)Cl | 7AA884A25F4AFD60_9E4C1BD22BD238E8_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3[C@@H]([C@H]3C)C)=O | E7D317A2D2CB2628_9D58F8DDE2F08757_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3C=NC=C4 | 0018823C67A1DE65_1BE869F3E5AF37A1_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S]3(=O)=O | 4CE49BA400365F66_83729E18EB19A8A3_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C4C(C)CCC[N]34)=O | 3038E36B194AAD12_98616191197DBACF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)N)=O | 4A27769D9A67F546_DCCFCD2782C95600_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOC3)C4=CC=CC=C4 | F0B75572DF5CAECE_B4D446DCA6D938D2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=N3)C4=CC=CC=C4)=O | 4D9F5AA8818C3FE9_64CF9420567DE9C0_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NS3)C4=NC=CC=C4 | EB85BFEC8465D6EE_6ED8CAF3F04708BD_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC(=C3)F)[N](=O)=O | 390F0C39C1E53F37_EECC75A289B1005B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCCCCC)CC)=O | 438EEBBB3F4344F3_70BF9538A58A4742_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C(C)(C)C)=O | F661C88F66C9D78D_5DCAFCA8168D40B5_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)[NH]3)[N](=O)=O)C)=O | 03EAA7931F219560_86A08C424126017F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCC=CC3 | 49E9E2E5E93DA7C5_2B264E15EA238859_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C5CC3(C4=CC=N[N]4CCOC)CC5)=O | 0B3BBA0484DBC03C_C2302AF8788E5785_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CC[S](=O)(=O)CC4)=O | 4C6DC6994B1513FA_D135CCCADEFB0729_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OC)=O)(C3)CO4)=O | 11C177829AEA30F2_1BD7814C66882E52_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC(=C4F)Br | 2322F6E5941E2CF0_3829AB15B80675D2_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4C[C@@]3(CCCCN3)C4)=O | F9FB7B529871C180_E12B431FC022931A_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=N[NH]C(=N3)C)C4)=O | DB978CEA9647836C_8DA64F450A5FBD30_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](OC)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | C153E2C9BA06756B_B798D9E1B24BA772_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=C(C(=C3)Br)F)[NH]4 | DA196B52E147B365_8F8142A0B195F5C7_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[C@H]3CC[C@H](N3)C4)=O | 1139E1E82E4CC2D2_E7D6B138FE10121A_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCC(OC)=O)=O | DC03115B2CB0A643_6887F3CFD8B0F5CA_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C)CC3)=O | 444C8877BCBCE183_FA14D076E5F83382_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3C)C)C)C)=O | 8B91175251C0AAB9_3A9BDF7698954ED0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC(CN3)C45CC(C4)C5)=O | 3D0FB3EB082F0D4E_82AE155E43C934DC_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C(C=CC=C3F)F)=O | 7D676ED091F50335_A592DC163BDEAD68_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C(=N3)C4=NC=CC=C4)=O | 60572DE378E93AF8_21AA9012A8F69AB9_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC(=C4Br)F | 55BFDEBA0AA9AF2E_EFC9300EF16490C9_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](CNC3)C4CCOC4)=O | D067C10880B8D39C_121C33B9FF7DAF0D_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]4C[C](=[C]3CC3)C4 | A641FB603C65BA69_C6064627E4CC9268_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[C@@H]4CC[C@H]34 | 50D2B1B79CACCD19_81F6908E423D2399_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(C)C)C(NC3=O)=O)=O | 55E933E99488F2E9_B5AE7362068469F5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C[NH]C3=C(C=C4)F | 53C1D334EC6C3C45_B80AE8411B229DF1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3N=CC(=O)NC3=O | 8754F15D866E373E_4555ED85F79FFE97_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=C4C5CC5 | D76FA617D1BC9C5C_89B5123C96317D40_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@@H](OC)[C@H]3C4)=O | F270636A2E4AD9B0_F81DD8D90F504E9A_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S](=O)(=O)C34CCC4 | 5040D481DF857A9C_57C3CC1B8954E738_6038_UN | 28 |
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