smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CCSCC3)=O | 3904C0F5F2952F8C_B7665AA2B66AD28A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC[S](=O)(=O)CC3)=O | B5B74445817ED850_917EE494D26F83BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=CC=C3)O4 | 23FD8A8A2318AC48_BFD56B892935DCA0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC)=O | D7139C6488861DB8_A84FFD38A683E025_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=CC=C[N]34 | 290BF0E6248C473C_A6F14C65CE1EC92B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)NC(=O)C4CCC4 | 57170445E271DBB1_D3346F872E3A059B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC3(OC)OC)=O | F0A775399B29D745_6D84B8F72955034A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC=CC3 | F9B94AEEBB3E4514_02D7009981F89038_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCC(=O)C3 | 798C4394B1C3F8CD_A169909625BEA992_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=N[N](C(=C3)C)C4=CC=CC=C4)(C)C)=O | 0C8A2B2902B629D4_B0D374856CCC8CEC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3I)Cl)=O | CDDFC04D7C6EFADF_72DBCC0983938167_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)COC4 | 163813313AA28013_EC91BC074791B913_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(C)C)=O | 321D4417A882241E_1EC28BE32ADD6618_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H]([S](C)(=O)=O)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 032242194B769CAE_9D8A58191C256E42_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)C4CC4 | 22FF81F643B02480_D548CA2F1DDC595C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC=CC3=CC4=C(C=C3)OCO4 | E4170412CD1256DB_54AA53A5BF452624_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CC[S](=O)(=O)C4 | 40089375F20759B8_14DC7CC003A5F17A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](C(C)(C)C)C3)=O | B9510F3D9FADA007_23DD88BC04A08CC0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CCCC3=C4 | B375B8DBC402909F_195AF836E8CDE96E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3N=CN=C3N=C4C)=O | 1C8A0AE6EF565E6A_38E6D1B71ADF6C8A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C[N]3OC)C)=O | 65A71D663D73E87C_10A1A019750AB049_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4C[C@H]([N]3C=C(C(OC)=O)N=N3)C4)=O | D623D3AFD62749C2_6FFDE20CEA97166F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3COCCC3C4 | 1C5D5E215CE1E828_C49D435A876EB67A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=N[N]3C)C4=CC=CC=C4)=O | 38C832F409321414_1F1CC3AF0F68E8B6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NC=N[N]3C)C=CC=C4)=O | BD342B81CCFAB602_7D62D8B638982776_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=N3)[N]4N=C(C)C=C4)=O | E10AC429A757B9B7_F082A74157612BB5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)C(=CC=C3C)C)=O | CA10263EAE9797C3_AB4CEF20BF216B02_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCCO3)=O | 492619DC47974EB3_DBC21AB50A1CBC7C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H](C)F)=O | 25720A51E5BD0376_121F7CCD19C5CC18_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NN=C[N]3C)=O | B498155CFF525D9C_B8A8A46413AAD10D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NO[C@H]4CNC[C@@H]34)=O | 1DD848599D659726_AA33194A7A258945_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C([NH]3)C4=NC=CC=C4 | 37A90018373BA1DC_96965B81F94BE9F0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CC[C@@H](C)CO3)=O | EF6CD047CAE606BB_08DA800221CF4968_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC=CC(C)C)=O | 215B6F6C1B883FE8_6D662DA8FBEA0F52_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[P](C)(=O)C)=O | 278EB229A5F4974F_B8AA0B8DDAA91475_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=O)N3 | A46FBCF610619E06_529A207ED750F697_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]3(CC[C@@H](C)CC3)CC5=NC4=C(C=CC=C4)[NH]5)=O | A1F339C2EEAD5EF8_EA2735BEFFB84E64_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)OCC4=CC=CC=C4 | FE3E114A61488D82_1883FE5FA7ED48F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 1D9EA2F75098B1EB_80651846F263FC66_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3=C(C=CC=C3)C4=O | 283C7AC8B427E933_C91320AFFBFC5E2F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3SC(=N4)C)=O | 90E52E1B3027EB34_E8797F7041CF10AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC(=C3CCC3)C4 | 354A19F9ECE7454E_F1E1197E921E3C81_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(CC3)CCCCC4)=O | AA3462F5CEEFBC34_F0340C1500F782DB_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CSCC[N]3C=C4 | 9DED82E842286A7E_F674EF99102F278B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 77143EDDAC38D680_C49942150FBD361C_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C4=CC=CC(=C4)OC)=O | 5E77907F4023E563_AA21AFCCB4859DEB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4CCC3=C(C=CC=C3)C4=O | B41FD4611FB4034C_EC0D7A7E8E37CD9E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3=CC4=C(C=C3)OCO4 | E6BD534EA3E753F1_3B034D5F5602D913_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CCC3=O)C4 | 5595B3917BFE7B8D_2905A9EBD3007BB4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3CF | DC16115E7B663DF6_82269D11E53C49FD_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCO3)C4=CC=CC=C4 | 08FAA6817DBE0A97_6C35848E7126725A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CCOC4 | C6CB82659669D80D_A3BC33F057EEABA0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CN=CO4 | 0A485CC6DADE0133_B9562562A75C8F6F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)OC=C4 | 5ED99C35CEA6ECE1_A6203E1F9DF0EAE4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)C(=O)N)=O | 3DCF6B63F90DA474_50DBE5CEC8227E38_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC4CC34 | 3EC79E5F790BC068_4436E96BBE30A6B7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C(CCC)C)C)=O | 4A1511D3B872DA03_5042580D02902DCD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=C(C=CC=N4)F | 4DBC9069174C4BA2_8C5A0EC302B4148C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]4CC[C@@H]3N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | BC82983A6AA8D707_58121E5B5FF52A84_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCN(C)CC#C)=O | 3D2842BEAC32A6BB_4119385F9A7DBC0F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCCCC3 | 3AF92631CFD52DF1_E488E0E1953460BA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Br)[NH]3)Br | D73ADDAA5A837E88_1DD93AF9E959C31C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[C@H]3CCCO3 | 03A01D302C850E21_4E04855010FD32DC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(CC)C)=O | 782BF3949EFEEE4F_F86D6FA9CA0654DA_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCC[C@H]3C(NC4=CC(=N[NH]4)C)=O)=O | 8327189FE70D007D_005C4A91516F0D5D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H](C3)[N]4C=NN=C4 | 132E703E2D9061FC_78917607333E9D98_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)N=[N]#N | 1D81086D3CA685FE_794553583D31209F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=N[NH]C=C4 | 89542EAC2E183E2C_7900A34B675EAD33_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3CCC(N3)C4)=O | 30E93458A3CD3AA5_8F7831E5D3AADF4E_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=C(N(C)C)C=C3)=O | FEE3EE49D26E922A_76D9F23C1DDBA573_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C(OC)=O)C=C3)=O | C2ECDEEFF14F516D_2FD0112F4A606A8B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3=CC=C(OC)C=C3)=O | 5E68AB526808EF7B_C92E508F47A76799_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C[N]4C=NN=C4 | C598667A4BEA36B0_A9D200A51F757CE9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=N[N](C)C=N3)C=CC=C4)=O | 40CC4EF5D2CBB2D5_54297274D00C2784_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3CC(C(O)=O)CC4)=O | 8E7F6F180746A2DC_C39B49121CA41EEF_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H]4C=CN[C@@H]34)=O | ECF2DA3FFF6E5DC7_E21356366F43F371_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC(=C3)C)=O | E51D6DC858566E3E_5707EF0270AF427F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)(C)C)N=[N]#N)=O | F13139B128C8A688_4D0448DB8DB7CFDF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N([S](N(C)C)(=N)=O)CCC3)=O | 821593EBA5140730_2FA7618032772B47_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C(CC)CC)C)=O | 6C344B59561CA6CF_63685837DCF6E543_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC=CN3)=O | 624FB9457EFF8F46_DE8100CC322D6B5A_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)OCCC4 | C2E6C1C934A06B3F_0EE8DBBD58A955E0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3CCCC4)C)=O | C16838C831447BED_978BAA616857FF61_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCCCC#C | 8254A7A2DC175631_514EADFC3AEC3AA5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C(C=CC=C3)OC)=O | F5414F7CCCB0116D_77B716D914EAAD85_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3CC(C)CC4)=O | BB2B1A7C1BFF291C_BA33E6113D5205A8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=COC3=CC=C(OC)C=C3)=O | A00A96E6F3A05844_8A53DABC7A71999E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOCCOCC#C | 24F001665A89A89B_FE822E06265C9C57_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC=CS4 | B39773CBFA272B26_A143FFD0BB9FB0F6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=C(C=CC=C4)F | 4D25001B1B8A7B92_A683B23E98343529_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC=C(C=C4)F | 414D6DA034C9CBF1_A9E294EC0A41BEDE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CNC(CC3)CN4)=O | C66CF6DA2E876053_C742EEAEDCE77267_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCC4=C3C=N[N]4C)[S](=O)(=O)C)=O | F36D960B39FCE5B1_B5D41E45629FB632_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC3CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6EE3443238E50C09_48CE91A331F938E4_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D3BF3D5CD7D6D7A2_DE9EAB4A18FF054D_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CSC3=NN=C[NH]3 | 20CBAB539BECBD8E_32F582B09F1605C6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)Br)Cl | DBE7191798DDD91A_008B060C9108A868_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3COCCC3C4 | 234220916A750DAD_57D11D4AC5965047_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)CC3=C[N](=CC=C3)=O | F1C2AA700651A9B1_38CBBA0E83DF0F9D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OC)=O)(C)F)=O | 83DB0D141C8D2087_FBBDF29C5ADB647E_6038_UN | 23 |
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