smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C(=C(C=C2)Cl)Cl | 3AFA8735DC6F16D2_99E1333F029FD87A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C2C=CC=CC2=C3N | 570DEE628519BD9B_F092E8478744B20D_6031_DP | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(OC)CC2 | B80F25CAD809C552_69253BEAC5220AC0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCOC2(CCC2)C3 | E99ECB661981D340_0B5E4881D9728225_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C[N]2C3=C(N=C2)C=CC=C3 | 4664199E0276A662_993DEC85449EA40C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2CCC(N2)C3 | 12C72BC61170C471_D84B4B8C5AA5205D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC=C(Br)Br | 3EE0FDE4C167241B_24C88C1C483D1329_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)COC2 | 191BEB113335860B_C4004EF178081737_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCCCCC2 | E4284B507341C33C_83D50BED1ED37BBD_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCC2 | E3604EFBE11AE475_92096053AA33D451_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC=C(C=C2)Br | 102BD36B9AD6A02C_BC425D660650E5BA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](C)N=N2)C(F)F | AC4F9F67F7780922_A3C7D9EC6F6D0FBA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2SC=CC2=C(OC)C=C3 | C5260602A223F584_5E71EF2B2427A918_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)(OC)OC | 52FF1127A1814657_08E6BA2D3CA7F3D3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCCCC2 | 0951C9B860956399_46EE1BAE0F85DA95_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@H]2CCC[C@@H](C)N2 | 40CD9A4501C3C7FD_C1A7C4445F8BDA27_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCOC2(CCOCC2)C3 | A4E5FAB6135A89CB_FA0D3876B3071667_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C(C)C)N)(C)C | EF5D3C2474DAD3D7_B69A32B7C22C7B8D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C(=C2)C#N | 78FEB9E608DE0916_9541B8F6BD6B1E19_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3C[C@H]2C[C@@H](N)[C@H]2C3 | C2FD94298934480D_20FE21EA3CDC03F8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2CC2 | 057AD3E1AD507B31_6A2B7AF5BB7F4DB2_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2CC2 | 8F23B764024285A4_EACDB7B00EDCCE39_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)CC2=C[NH]C=N2 | B4A11AC5468A43A6_6190951B5A7D8BD6_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C[N]2C(C)C | 012D485CEACF2992_83A0875E0422E2D4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCNC2 | CE98D0F2041ADA21_80510B576C85BF9B_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCOC2(CCCC2)C3 | E9609DA8A0831922_EACEFE6AA21CFAE8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCSSCC(OC)=O | 041C51046CCCC13E_78552C4FDC20CE0E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCCC2(C)C | 0E08337E00E4DACE_9F86DFF00654FE28_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CCC2=CC=NC=C2 | A9597EDC7EBEA938_0A264E3ABEA1D786_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2OCCNC2 | 2F5D273D232E50C4_2237E167B365B1DF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC2=COC(=CC2=O)CN | 9D3896F6BE91F8F5_FA78BE3CFE224E9D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)I | E0A0C6EC0F643C44_EC51032E23D5D531_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCCNC2 | A1F39C69CF56699D_7776E28FBB92131F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C#N)O2 | AC45186486DD48A6_310EA1E5FE9B40BB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C3CCCCC3 | EB29E5452E06DC4C_5DCA3B8561A0BBD9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)C#N | 392A85BF15E68D63_12D5D59484AB6632_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@H]2CCCN2 | 759295554141FC21_A95460318ACD7336_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CO[S](=O)O2 | CFA8C8D0FC03EED2_0CEA8EC9D686DC07_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)C=C2 | 9EA535FCEF4E57A8_3A30260B925D63C0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=NC=CS2 | A286109DB45ADA36_17354F779F9DFC91_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)S | 3A01D4065C7B27FC_6371FE5FBE4729CF_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C(=C2N)C#N | 6ECB82C939B6FA75_380449681622B165_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNC2)F | 66D4B2B06A7E1A26_87C2AE25083436B2_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCNC2 | ABE88A209151FBC8_7B70BC50E0322C88_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Cl)F | B0031B8CB875CE6B_0116A3D9AEA42F2A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCSCC2 | 98E51167C5F7CD49_58DDA0EAF5C126F2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@]23[C@@](C2)(CNC3)C(F)(F)F | BCEA7D9855F9960F_F2C5DF7121B25B18_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CN2)C3 | C42E38AC6E6C25C5_FDC34BC08A378820_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC[N]2C=C(Br)C=N2 | 55D07913804C2A8F_BF34CBB47451454D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=N[N]2C | 78221954E73080EC_E4C0B7465D6FCA7C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN2CC3CC3 | 0B46EBC7405615E8_12714CDACCA700A6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](N)C2 | FF638BE847BFD3CE_1E748974F86D096F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=NC=C(C=C2)Br | 6EC7A412C462CFA7_D07EDB14C8196C09_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([NH]N=C2C(OC)=O)Cl | 29CF3AB584C21B54_4149B0CB5512EE62_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)B3OC(C)(C)C(C)(C)O3)OC | 6603ABD78D62FF19_2C003EFF801680DC_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCCCO2 | EC91357B8E5948F5_F938082D0D4A73B7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C[N]2C | 1F17AF9494048B5D_23445375F356D9AB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2C(C)(C)C | 55EB781C42846C26_82CF4DE667D4BA91_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCC23CNC3 | 2EEB7892827E3427_5381BF9949645471_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC3CC2CCC(N2)C3 | A41017FCF1BA4AB4_FF822B0F72CDC059_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N2CCNCC2)C3=CC=C(C=C3)Br | 3EB8DDE23C181C86_13A39F56C06A3405_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](N)C2 | FF638BE847BFD3CE_AA0906F0B9847A1C_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)COC | 3A38D9DDD85916D2_711DFD01235A6179_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCCBr | EF0AD850A0657204_BBDF504FDB8F0F9F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=CC2=C(N=CC=C2)[NH]3 | F38B4284FFE976FA_3C11FB65966E74B4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NSC=C2 | 8E3D6E3A0E105F42_3A071EB32B562D28_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)C=CS2 | CE9893EA9098907F_F1B8B749895D7A2C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=C(C=CC=C3)Cl | 72609AF7BC2FAF0F_FA7B49C79DAC5BE6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(C)C3=NC=C(C=C3)F | E1E717BC06BAA917_4CD718C903AF34DD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(N(C)C)C=C2 | 5D64445E652F47E7_29B2612B64E7B9EE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(Cl)Cl | 7CB920DE594C1A7E_2B832AD3FEF78171_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(=O)CCC2=O | 8610C98AB20AA3A5_BF504A3E1F60F64C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC(C)(C)OC2)[N](=O)=O | 24D7DEC835666402_126E2A08EA3434F4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(O2)C(F)(F)F | 8FD69B166AF0A51A_D885C06EB88DB3E6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)[N]3C=CC=N3 | 44C34ACA1D7527AA_AE1870F5B91FB893_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(B2OC(C)(C)C(O2)(C)C)=C | FCF0A7AFA37E9372_5DF3F123A4B92805_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[N]2C)C(F)(F)F | BA14A5A5A04EDAE7_A98ED55CA13F7277_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOCC2 | CC25A4A5696A58C3_CA3907E8B0ECC7C2_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)[N](N=N2)C | 8F0D65BD848EF5D5_C179DBF71C949F85_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](CC)N=N2)C | 12D9D694DF542666_5FBD6C30702A8DE7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2=C(C=CN=C2)N3 | 3C0CD5D1B3BC936E_7534C0980E8C35EE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](C)N=N2)C(F)(F)F | F4868E10DF9CBE63_6B20911F88B94490_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CC)[N](N=N2)CC | 5FCD462896345177_0912ED0FC547D10E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCSC2 | D6873DF87DED4C53_3C57BA87DF825BDA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CS | C75E342A1ACE8E3C_4E3E287BF6083104_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2=C | BA8C613248583566_CC45C2D3B5BF4114_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)(C)C)CN | 60733731E4218A5B_86E4D003A2A9AF8F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C[NH]2)C | 42658D8489024BFD_C282A158C9C622A0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC(C(OCC)=O)(C)C(=O)OCC | F4F8FED9E7828648_7556710ECB475E03_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2COC[C@H]2N | 190BC160E45D76DD_F7FF84CF975EC980_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(OC)=O)SC=C2 | 408334B9A08D1E93_A21C2436C2791E84_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2SC=CC2=CC=C3 | 0ABAEA0A1AB219E0_6EF02862D1590DB2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2COCC(C)(C)O2 | 9C627B64E30350B8_94C6219543828360_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC([Si](C)(C)C)C2=CC=CC=C2 | 05E1868F19C9DFE7_56701489458270E8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)CN | 580F4D1D79878335_2D08BBDF5F62101A_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2CN | 96BD5BA552F4F94E_D5F28494EA4D6709_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)OCC(F)(F)F | 4439D3284099291C_B5B14F8B3D16EBDB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC2(C)C | BDB34620AB8D7301_C1A180560838C848_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C3COCC[N]23 | 95C0D349997467C9_ABC57092646493B5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](N)CCC2 | EA704A12E413AB39_7621911E883D353B_6031_UN | 21 |
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