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@@H]3C[C@H]3C4=CC=N[N]4C)=O | 79C0C6A9DF8EB2CC_A6BD1F2D21D9D09C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)OC4CCCC4 | 77EFC528FC2CE932_6B2B1BC6F95EC459_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NN=C[N]3N=C4 | EACCD36D523B613E_14D0FD6FFD0B1025_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC#CC)=O | D998010053268202_A5EFC69F93ECA02C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](CCCC3)C=N4 | 9AE0F17BC8DD5168_0F9685F6B7E57B65_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CNC3)OC4=CC=CC=C4)=O | EE7F5B4E419D5380_7A1E773EF11D93F4_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(N)C=C3)=O | 935F97119A468BB2_9E4EF8AFDF5C24A7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3F | D352BE36BFC19A0E_D5AE7D20FA1F47BD_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C(=C(OC)C=C3)OC)OC)=O | 9DDC95CDDDB542B4_68893D7CA8E6B1DC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC(=CC=C4)F | 1F2B99476D4D15F8_94A3ACC79CCCFC8E_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C[Si](CN3)(C)C)=O | B74C58D0A5F0073A_6C7839A03138CB1D_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(OC)N=C3)C)=O | D273274089006F13_07795C2AAE7AECEF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C([NH]3)C=CC=C4)C5CC5 | 1444E7364DCB646A_527103129F287533_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CN=C3)C4OCCO4 | 7553A11FC7B85A77_014CDC4BE853BBCD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C=C3OC)=O | C64C0C4226E11D95_4E2D6C3B5B6CD636_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@@H](C3=N[NH]C(=N3)C)C4(C)C)=O | 058BE969331B90BD_20EE85F0BCE4AADA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCCCC)CC)=O | A049C482D6FCDB85_2BDF02DB2ADF6522_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[C@@H]4CC[C@H]34 | 6B232FBF0FB5BAFB_2B0606FCE38303DC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=N3)C4CC4)OC)=O | BC32B6150A01A4B2_FC47CBB7B3A297BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3N=CNC4=O)=O | 902D974430CD3291_126685F0469AD227_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCNC3)=O | 0BE7D6F48E199579_F003B6E88DE1C050_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=NS3)OC)=O | 5F432DB98101DB4F_73E0E515F9B54393_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=N[N](C(=C3)C)C)=O | 609493CB2DA16D64_67E6D0DC6DDFCE5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC(C)(C)C)C3=CC=CC=C3)=O | D15A27D703464C9F_0A65B211545DFA94_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C4[N]3C=CC=C4 | 1EEE1BBBF5EB6E39_C50664EE31F45D91_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=C3OCC4=CC=CC=C4)=O | 9D0FED2734A74F1F_2F88208B42683C40_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCCC3OC)=O | 63466D2041D2E0D2_A1D2323186D5B85E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C([NH]3)C4=CC=CC=C4 | 1D70C0376026B682_192C1AB275B3B4B1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3C=CC=C4C)=O | 84C4857494CE8638_FBCF2913D2E9B9A0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCCC3CCCC4 | C0282AB726038FE7_E9618CE5D927E355_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC3CC4 | 4730A285CD7DF1CB_371E8D30FED933DF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=CC(=C3)C(C)C)C=C4)=O | 78A7AB193DE8962A_3C3116AB0FB0B35F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=C(CCC)C=C3)C=C4)=O | EA85A5473A994D2A_4A946F10F9FF88FF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4[N]3CCCC4)=O | 6BF54144C570B76E_115AD915F93E9092_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(F)C(=O)OC)=O | 66B43926076CC740_6F528F0C1E961E40_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNC4(C3)CCC4)=O | 17ACE57A36AD90D5_3239ACC74C9D6487_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=C(OCC)C=CC=C3)C=C4)=O | 0505152A04B66457_BB6C509490E7D366_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=C(C(C)C)C=CC=C3)C=C4)=O | 355670E5FD471A07_C3E6644A73098FF6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=C(C(C)C)C=C3)C=C4)=O | 13806E76A5128604_860A83D0D01FE820_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=CC=CC(=C3)OCC)C=C4)=O | D5BE594CCE4565C7_55CA1FA6906A5E62_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CC3C5CC45 | 465C1359A9DC2F4D_13C0CBE9C31B3AD4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CCCF)F | B8D7451A8FAD9B76_390D461C674CE699_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(C)CCC[N]3N=C4)=O | 002D697843EDA65E_DCD2DAB5CCBDD9E1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NO[C@@H](C)[C@@H]3C)=O | 3AD5A41DFCF0BB03_9D25F75DDB73F82F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NCC[C@@H](CC(C)C)C3)=O | DC4E536ADC456739_084E4A86C8C2E4F1_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=NC=C3)F | B95B2648AF40E955_129CBF359C097FEA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=N[NH]C=N3 | 7AD02805763EE3E6_28608A6DC997E47C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4[N](C=N3)C5=C(OC4)C=CC=C5 | 3081042E5509D653_1C341E2C5D968F8D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=COC=C3)C#N | 6C14945E26BF0D4B_0FCE02B89510146F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCCCC3)=O | 0A03BD84CFE0B917_C5359A961F93472E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3=NN=C[N]3CCC4 | 723F3C16BC8031C7_72BF172FD47C2FAF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@@]3(CC4)C5=CC=CO5 | 2B4797CBD008BC09_46F97DDD83F52618_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(OCC)=O)N=N3)=O | 5F387118C0924ABB_AB8A59A23EA66B39_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC4=C(C=C3)CC(C)CC4)=O | 92942EFE6AE520F0_E9EED3AD09E6C6FA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3C=CN=C3CC4 | 19B0AD5E07128F49_4FEF2C9BD7BA9CD1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34COCC[C@@]3(CNC4)F)=O | CBC5A6F4896CEAE5_8DAD60E8CBD484D0_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(CC3=CC=C4)C#N | 0C94A347D4FC500A_974DDFEC5D11C192_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OC(C)C)OC)=O | 6510245A86A95666_3D842624269A65F1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)[S](=O)(=O)Cl)=O | B427C50A083A38FB_196E2F16A6D3E2E7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(CC)O3)=O | ABEA8B32DAE6BFB9_E52CC37B940647C4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OC3=CC=CC(=C3)CC)C=CC(=C4)F)=O | 37543133B77725A5_8C8B3453A85CFCB5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)C4CC4 | D4167CFECF60A026_A8063D6DF6FD5333_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C[NH]3)=O | 6E6F45FCF562E896_EB1C71C43F392B9F_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COCCOCCOCCOC)(C)C)=O | 70ABAD91809D085A_912AF844176D9D39_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)CC5=C4C=CC=CC4=CC=C5 | 5E8B4EB4669900EB_14BD95265553AE01_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C](=[C]3CC[CH2]CC3)F | 8B359D3F93F313B2_ADF71EF804B9F825_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3Cl)Cl)Cl)Cl | 3FEB83EE137FAE7D_830238A3D57C8E42_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3[C@@H]([C@H]3C)C)=O | 5C7777E638C9B6C0_8016DBAC1C5E31FD_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3C=NC=C4 | 28F723D2BE6DE5EC_06A64A821B01810B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S]3(=O)=O | 56FE7AC87FCEF054_9E3CBD6915B71E09_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C4C(C)CCC[N]34)=O | 89B8B23FCEC831FB_852F42E0E7D30C65_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)N)=O | A00A719D3F781FB9_C181EE567C67E0AA_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOC3)C4=CC=CC=C4 | 1D73B0E0F87F1C1E_A99A65AD58778E78_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=N3)C4=CC=CC=C4)=O | 11A2995D57CFE3B2_7981B751A8D35F6A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NS3)C4=NC=CC=C4 | 43C0F88DC24014D2_7396E9820EE9BE17_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC(=C3)F)[N](=O)=O | A1767378576A4D2B_F38256D3771FB6F1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCCCCC)CC)=O | 4ADDF250A70C8CC7_6DF1B6495B24F1E8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)C(C)(C)C)=O | EB3D05882F95221B_4084DFD9E823F61F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)[NH]3)[N](=O)=O)C)=O | 65E211659CF8DE7A_9BEEAF33BF88B7D5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCC=CC3 | 5A0D9B34F7CED1AD_36686D64148D3EF3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C5CC3(C4=CC=N[N]4CCOC)CC5)=O | E8FD58EFBD886792_DF7E09898620E12F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CC[S](=O)(=O)CC4)=O | 21BA0AB9C1F31BB0_CC7BEFBB2055B183_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OC)=O)(C3)CO4)=O | 160D22EFFB91294B_0699A23D982698F8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC(=C4F)Br | 14CA59BD9665027C_2567886446A8C378_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4C[C@@]3(CCCCN3)C4)=O | 4EEA1363A3FC6D09_FC65606E3E8C25B0_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=N[NH]C(=N3)C)C4)=O | AF381BA751F8B4A0_90E86C34F4F10B9A_6038_UN | 25 |
CC1=CC(=CC=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 | 03F6B97388157042_AAD6FA904CE511D8_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=C(C(=C3)Br)F)[NH]4 | AE872D0BAE67F86E_92CF61D14F3B436D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4C[C@H]3CC[C@H](N3)C4)=O | E5CFA8C10C87E841_FA98924900BEA4B0_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCC(OC)=O)=O | F255344EB5D7E0C9_75C9D0BE261E4360_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C)CC3)=O | 00303EE8F996AB87_E75AF3071B568528_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3C)C)C)C)=O | EBA4EE1B26F16A7E_27D5FC07663BF87A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC(CN3)C45CC(C4)C5)=O | 6848100C5CF0B700_9FE0362FBD678276_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C(C=CC=C3F)F)=O | B07CC2F2127AEA8B_B8DCFF67C5701BC2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C(=N3)C4=NC=CC=C4)=O | 40354BC7981D2F65_3CE4B36356582C13_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC(=C4Br)F | DFC644795D6FCBF3_F287137F0FCA2663_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](CNC3)C4CCOC4)=O | 1E66E839CCA57DEB_0F5210C801D319A7_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]4C[C](=[C]3CC3)C4 | 9FCA36A61FDC5926_DB4865561A6224C2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[C@@H]4CC[C@H]34 | 8D973A79D856C17D_9CB8B3FFBC939533_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(C)C)C(NC3=O)=O)=O | 2222B916359BC29D_A8E05013F82ADF5F_6038_UN | 27 |
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