product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"7A9EC867C3D9AB6E_17962BAECE4C076B_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CC(Cl)C3" | 21 | "28093096634A9A09" |
"8B789524BEAF7EBD_322256D0E9F1F2CD_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@H](OC)CN" | 21 | "28093096634A9A09" |
"09E59F3ABE02E82E_63A7897B00AA68AF_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=CN=CO3" | 21 | "28093096634A9A09" |
"20C4C4B60DF62459_0DD79EBCCB16CC1B_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3(CC3)C=C" | 21 | "28093096634A9A09" |
"CD5FE516D12208BD_26F0ABE151E6AB95_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCOCCF" | 21 | "28093096634A9A09" |
"A85889B239D57CEC_5A2C0DDDEF0FB4B6_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=NC=CO3" | 21 | "28093096634A9A09" |
"E06060BD4BD9AD68_A4051083AF2F2DC2_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@H](CC)NC" | 21 | "28093096634A9A09" |
"509FDC6A5954CA7A_D421A11FEDCB5CDD_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CC(=O)C3" | 21 | "28093096634A9A09" |
"FC489EDCC9CDA238_AA3ABB28A9E0332F_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(C)(C)C#C" | 21 | "28093096634A9A09" |
"ADB21419107BF543_3CE0FE1410616BDD_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3(Br)CCC3" | 21 | "28093096634A9A09" |
"99721F04A34CE558_2431EE31C9C1FBBE_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCC(C)(C)F" | 21 | "28093096634A9A09" |
"D29576024FFBB19E_3F6E80CC28A0C965_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCC(C)C=C" | 21 | "28093096634A9A09" |
"BC28F5F27E059880_A8DC739FC51A288F_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCCF" | 21 | "28093096634A9A09" |
"55231A4548F12B4D_AC612951A260755C_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(CSC)S" | 21 | "28093096634A9A09" |
"7024C1C490B7767D_637D137FE34C44AF_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CC34CC4" | 21 | "28093096634A9A09" |
"76322C99F8A7A533_0F3BC50C79D65F2E_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@H]([C@@H](C)N)N" | 21 | "28093096634A9A09" |
"BECD63C46E9F3FCB_56BB744451EE9C6B_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(C)C(=O)C" | 21 | "28093096634A9A09" |
"93635ECF1E0B0668_4E01610F1AB8BAE7_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=CC=CO3" | 21 | "28093096634A9A09" |
"5229DD7F1EC89AF2_692868E5167A5B55_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3(F)CCC3" | 21 | "28093096634A9A09" |
"958A96794483D5BF_48A9C7AF5D8B2B86_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@@H]3C[C@H]3C=C" | 21 | "28093096634A9A09" |
"7B2C88D08E540206_5586FD35BFCDB27E_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCC=CC" | 21 | "28093096634A9A09" |
"0F299F43C9E1EF48_158490FD53A1B3E7_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3(CNC3)C" | 21 | "28093096634A9A09" |
"0C1E3CF44BAB0B41_9CA1E474FCFB7199_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(N)(C)CN" | 21 | "28093096634A9A09" |
"A82301272AA93858_C5398BDC98874597_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC=CCCC" | 21 | "28093096634A9A09" |
"911ED7716FC80FE5_94118FE60839A668_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=CSN=C3" | 21 | "28093096634A9A09" |
"75788B1DAC3E1E11_3D4DD55162B5920C_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCC[N](=O)=O" | 21 | "28093096634A9A09" |
"7F878C6E5A4F506D_F78E5962160C3348_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(C(C)C)F" | 21 | "28093096634A9A09" |
"3B3C08FABAA4799D_D8C7B4170E0A7510_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(CCC)Cl" | 21 | "28093096634A9A09" |
"C55C87DAEAE02709_C754F3919555A59C_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCNCC" | 21 | "28093096634A9A09" |
"DFD490DE24EBD9B8_BDEA788F5C41B7FF_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCNC" | 21 | "28093096634A9A09" |
"B8063CDF5DC936E7_98F4D9C04B8D2CC0_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@H]3CCCN3" | 21 | "28093096634A9A09" |
"5991CD444038C3B4_73B9E357E0CCD157_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(C)(C)CBr" | 21 | "28093096634A9A09" |
"36221464A77157D7_4D0445BE6A620969_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCCN" | 21 | "28093096634A9A09" |
"310259A97A7BEC43_010B8D89B2387B8B_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[CH]3C[C](=[CH2])C3" | 21 | "28093096634A9A09" |
"61F9DA7F48927751_460E221973863600_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCCN3" | 21 | "28093096634A9A09" |
"DA235530FDB1E418_6A4BFD224B5A6EEF_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(F)(F)CBr" | 21 | "28093096634A9A09" |
"A9992A122EE9E8DA_33010264F3F94BD9_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3C(CN3)=C" | 21 | "28093096634A9A09" |
"34C0478C4B6820AD_A0CB743C05D47914_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCC3=O" | 21 | "28093096634A9A09" |
"FDE901A1EA7D75B9_1DEC7FB4074A0806_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3OCCO3" | 21 | "28093096634A9A09" |
"90B1767EF4A3A68A_27035D252D57DD1D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)[N]3C=CC=N3" | 21 | "9E768903BCCBB37F" |
"93A59BC884574E6B_C7C0A6A0DA8BCA49_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=C(C=CC=C2)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"33519FB9AC67DE9F_0C162839280E73B4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CC(=CC=C2)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"694E23B9A4A3C826_46CB79F6CC41E3E6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCOC2=N[NH]C(=C2C#N)N" | 21 | "9E768903BCCBB37F" |
"0EEEA1AB77CB36F6_DDBE08A1984C6444_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC2=C(C=CC=C2)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"83313E349AAB8629_80A88D1BEFBAB752_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(C2=CC=C(OC)C=C2)N" | 21 | "9E768903BCCBB37F" |
"D5A6B2C3E39087C6_55ECED58D9E6EC84_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=C[NH]N=C2C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"3FB0BE9191A0761B_EE2455E5FDF2CC9A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC(=O)C2=CC=C(C=C2)F" | 21 | "9E768903BCCBB37F" |
"BEC3BBFA89B10C93_1872A35DECA7CA43_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC(=O)N2C(=CSC2=N3)C" | 21 | "9E768903BCCBB37F" |
"CB7330C7BE4EAEEB_AD121C844B814924_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=C(C)C=CC=C2)CN" | 21 | "9E768903BCCBB37F" |
"53A2B04E3B5EE5F2_B343A4CC8380802A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOC2=C(OC)C=CC(=C2)N" | 21 | "9E768903BCCBB37F" |
"4174007ABB792F03_1CC691DD6070F61E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCC2=C(OC)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"E7272D559B2A1B7D_1F33BFD9595DF958_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C[N](N=C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"9D57FEDB89544306_F186F314CAB4F673_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC3=CC2=C(C=CC(=C2)Br)O3" | 21 | "9E768903BCCBB37F" |
"27E5AB8A2691265B_38F027B9D2B686CB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)N3CCCC3" | 21 | "9E768903BCCBB37F" |
"E39DFBCF97DE75E8_C4AA05CF3E906273_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC3=C([N]2CC)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"0795E1B2E0FCE15A_616D3D38A1030533_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC3=NC2=C(C=CC=C2)S3" | 21 | "9E768903BCCBB37F" |
"A789BC47B7026FF7_F9FD0D2127AFEACC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2N=CC3=C2CCCC3N" | 21 | "9E768903BCCBB37F" |
"0250F6D00C855E4B_36ABC706341EDF4F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=CS2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"9FC63FB00AE22457_064BEFFB207AE6A6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2N=C(C)C(=C2)CCCN" | 21 | "9E768903BCCBB37F" |
"3C540BA45F8CAE7E_EC66D3CC25812D55_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=COC(=N2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"B375C10CF8E828C7_BF9D512C12D1D4A8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(N(CC)CC)C=C2" | 21 | "9E768903BCCBB37F" |
"C6AF72AEE2FDED61_7B0949A335735036_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OC)C=CC(=C2)C(=O)C" | 21 | "9E768903BCCBB37F" |
"2328F2DCF82F437E_C7EABB3C2F008811_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(N(CC)CC)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"65DB6018905FD656_9F6ABDB165E9AF3D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C[N]2C=C(Cl)C=C(Cl)C2=N3" | 21 | "9E768903BCCBB37F" |
"D2A1606C2E29C32E_F6013F928276DFBA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CSC(=N2)C3=NC=CC=C3" | 21 | "9E768903BCCBB37F" |
"6954E30D2F50D2C4_A88AF5BA10651B9E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCSCC2=C(C=C(C=C2)Br)F" | 21 | "9E768903BCCBB37F" |
"4270FE280B580BB3_93E627C29C8D0B7B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OCC)C(=C2)C)C" | 21 | "9E768903BCCBB37F" |
"C97A008C83C0693F_66C10B92A55B5EB6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NN=N[N]2C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"D00ADFC43C821E85_08B84E8A87FC5003_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCN2CCN(CC)CC2" | 21 | "9E768903BCCBB37F" |
"B9A1D611A8EECC25_F4DD505085C898D2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NOC(=N2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"0F066E8E2F0FC91B_6620155FDC9E037F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NN=C(O2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"6963C0B75CDE4EF5_BCC6C1689812ECF5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2N=CC3=C2N=CN=C3Cl" | 21 | "9E768903BCCBB37F" |
"44DF3480F0854DE1_4662858393F8AA43_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=CC=C2)N3CCCC3" | 21 | "9E768903BCCBB37F" |
"2ED58F4483E48354_8305F01F553EBF9B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN2C(=O)OC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"2B999F25EF3AEB30_40257C370B81BBA7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN3N=C2C=CC=CN2C3=O" | 21 | "9E768903BCCBB37F" |
"63490E9545892859_4EF0C04CABEACDFD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(NC)C2=CC=C(C=C2)OC" | 21 | "9E768903BCCBB37F" |
"2A22DEC4AD335B3B_8831E6780B0BA815_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCN(C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"B6C41C6EF0B0B10F_BC6E203C2AE6EFE8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C(S2)N3CCOCC3" | 21 | "9E768903BCCBB37F" |
"CC785AA1617B6D63_C803235DF6B1E30E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC2CCC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"257A707E287342E2_3B4437A648BF91AA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=NO2)C3=CN=CC=C3" | 21 | "9E768903BCCBB37F" |
"51C9F6C4062F939D_2166989C0218B9E2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=NO2)C3=CC=NC=C3" | 21 | "9E768903BCCBB37F" |
"6BE71D3BA604A8F2_E09D8D0285006250_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C(N=C2C=CC=CC2=C3)Cl" | 21 | "9E768903BCCBB37F" |
"A4737BCD72265486_0EF14177D60964E8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN2CCCC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"E061FDBEA9F1B6CD_B6D0EA93A20D55ED_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN3C=NC2=C(SC=C2)C3=O" | 21 | "9E768903BCCBB37F" |
"0A66FE24F25F0300_B6565DEEBF71B781_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=C(C)NN(C2=O)C(=S)N" | 21 | "9E768903BCCBB37F" |
"ECCE2DAE90D75F52_44A2206BCB316640_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN2CCC(C(OC)=O)CC2" | 21 | "9E768903BCCBB37F" |
"BEFB795418D40A82_03F086FC3A65B0E1_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=C(C=CC=C2)Cl" | 21 | "9E768903BCCBB37F" |
"BD5090BCF987D820_D6CEA6131425F1BF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC3=N[N]2C=CC=NC2=N3" | 21 | "9E768903BCCBB37F" |
"FB90F6B2C66B0E39_BD0C8BA77BEB0ED1_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=NC=C2)[N]3C=CN=C3" | 21 | "9E768903BCCBB37F" |
"8A682D99B97210EF_33635403C8C46A06_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C2=C(OC)C=CC(=C2)Br)N" | 21 | "9E768903BCCBB37F" |
"0443A5887A9643DC_C77752B7F6166130_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C(C=C2)[N]3C=CN=C3" | 21 | "9E768903BCCBB37F" |
"0D2B0AEDF5C05013_E185751085D5F727_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC)NC2=NC=NC(=C2)Cl" | 21 | "9E768903BCCBB37F" |
"A25F605C52F1C2DF_C73F8A60474E519F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OCCOC)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"B26934F374444699_5F255254FB04F990_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC3=C([N]2C)C=CC(=C3)Cl" | 21 | "9E768903BCCBB37F" |
"A235145053F087C7_9D18F71119D647A9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC(=C2)OCCOC" | 21 | "9E768903BCCBB37F" |
"A15F47ACB8A86E64_43A72FAC655A4252_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(N=CC=C2)[N]3C=CC=N3" | 21 | "9E768903BCCBB37F" |
"B9ED520F0300EC51_153C87926897F996_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CC=C2)OC(F)(F)F" | 21 | "9E768903BCCBB37F" |
"D7A674980F9EC0B9_A4DD61FDDF8D9EDF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OCCCC)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"F07AE99A44F7ABDA_FD2ADA4BF00B043B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[S](=O)(=O)C2=CC=C(C=C2)Cl" | 21 | "9E768903BCCBB37F" |
"5A4E2C34706C46A5_79368116317E4F61_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=NO2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
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