product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"D7D6C83833E34119_B109A4A26CCEE379_6031_UN" | "CC(N)(C(=O)OCC1=NN=C(Cl)S1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"714DEA8E2B0602EB_688509A9D1F9ECE9_6031_UN" | "CC(N)(C(=O)OCCCC(F)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"88264E6620B02399_F04B000596189F99_6031_UN" | "CC(N)(C(=O)OCC1=NN=C(N)S1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"ECBF02CAFCD5A59A_A3EA6BE0857C7A6B_6031_UN" | "CC(N)(C(=O)OCC1=NC(=CS1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"0B19453FF2732DC1_D72F97CF1175B50D_6031_UN" | "CC(N)(C(=O)OCC1=C[N](C)N=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"EA8FB1F33255842E_8C418F39FA7654A2_6031_DP" | "CC(N)(C(=O)OCCNCC(O)=O)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"0049622B802FBD73_7FB9DD2FABCDF5FA_6031_UN" | "CC(N)(C(=O)OCC1[C@@H]2CNC[C@H]12)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"09B6E7039EEDBA6E_C1A815AEB05F6489_6031_UN" | "CC(N)(C(=O)OCC1=N[NH]C(=N1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F3391A48DF1D5076_652596AF26C2A91D_6031_UN" | "CC(N)(C(=O)OCC(C)C(C)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9D4ADECC688F9A4A_D5751F80800934E4_6031_UN" | "CC(N)(C(=O)OCC1NCC1(C)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"00F7210AEAE3DF56_3C1D8D43A84D05DD_6031_UN" | "CC(N)(C(=O)OCCCOCCC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"6B02D42F2FFA3BD6_8ABC107B0D776CA2_6031_UN" | "CC(N)(C(=O)OCC1CCC(F)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B0EA2F8924ABBE33_4D16DAB4F512ADA9_6031_UN" | "CC(N)(C(=O)OCCOCCON)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"2BF54A9EB7A84D5B_52649A8ADE6C9D04_6031_UN" | "CC(N)(C(=O)OC[C@@H]1CCC[C@H]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D12BDACD579C953A_F297533181BB8CDA_6031_UN" | "CC(N)(C(=O)OCC(OCC)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"1D7203E77AC70005_2555A3BB21465E09_6031_UN" | "CC(N)(C(=O)OCC1=C(C)OC=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A6AEB471A7992E90_0F7AE3C54F8EF7CC_6031_UN" | "CC(N)(C(=O)OCCC(CC)(C)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"3F0049A007C15075_56FF5CB99CEB57BC_6031_UN" | "CC(N)(C(=O)OCC1(COC1)C#N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"33CEC50429127D76_93ACCE31B794221D_6031_UN" | "CC(N)(C(=O)OC[C@H]1OCC[C@H]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9A86BE81E5CAAD68_6F69539F58B07C24_6031_UN" | "CC(N)(C(=O)OCC(C1(C)CC1)N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"27973C8D24183479_A3BBE8AC715C08BE_6031_UN" | "CC(N)(C(=O)OCC(CNC)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"88E9C33EBFDE1EE0_7B2A82BAC4F51BD9_6031_UN" | "CC(N)(C(=O)OCC1CC=CCO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"418AEEC62474D314_5ECA239C089C4FD9_6031_UN" | "CC(N)(C(=O)OCC1NCCOC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"C57D25BCDE88B9EB_529409C08B4BE98A_6031_UN" | "CC(N)(C(=O)OCC1=CC(=CS1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A4D33B27986C64A3_C4AED52CEDAE1213_6031_UN" | "CC(N)(C(=O)OCCOC1COC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E8EF67D37C459EC5_4CA3E41054F13F88_6031_UN" | "CC(N)(C(=O)OC[C@H]1NC[C@H](C1)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"C383BC660B1F52F9_77470B254E804321_6031_UN" | "CC(N)(C(=O)OCCN(C(C)C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"E29600054CF7077F_F242E78CCCFEAC5F_6031_UN" | "CC(N)(C(=O)OCC(F)(F)CC=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"12271B58E0E3183D_74E3816F38646FDD_6031_DP" | "CC(N)(C(=O)OCCC1(CN)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A89B6DD82BC11A28_86C8946463D74830_6031_UN" | "CC(N)(C(=O)OCCC1CC1(F)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"1806474A22C0BC30_6FBA29C99AF56A2E_6031_UN" | "CC(N)(C(=O)OC[C@H]1[C@@H](CNC1)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A58597F2022A99CE_9FFDA023ADE9F055_6031_UN" | "CC(N)(C(=O)OCC1(CCN)CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E352196670CDB957_F18149AB2328B9AA_6031_UN" | "CC(N)(C(=O)OCC1CNC(=O)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E76692A21D756168_6757A4DC967731B7_6031_DP" | "CC(N)(C(=O)OCC(C(C)C)ON)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"1982FD5806E5D3D1_1A5EFDC9F66F0185_6031_UN" | "CC(N)(C(=O)OCCN(CC)CC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"62D5E6CED87EEE10_8B5F13C57F10AC63_6031_UN" | "CC(N)(C(=O)OCCNCC(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"0A46D28D6AEBE69B_C1D24D0F6BA8A75C_6031_UN" | "CC(N)(C(=O)OCC1CCCC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"866414ED38C64293_B43E546FFCFEB842_6031_UN" | "CC(N)(C(=O)OC[C@@H]1C[C@H]1CCC)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"DFB922037320C4D7_581F54782E8133FB_6031_UN" | "CC(N)(C(=O)OCC1CCC=CO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E9A8B290AA04B84C_AC6B1AD13EE4C979_6031_UN" | "CC(N)(C(=O)OCCC1=CC1(F)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"2549A4192C77618D_4FCB5EDCFE6D7CF1_6031_DP" | "CC(N)(C(=O)OCC(C(C)C)CN)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"DE378A3719E0F98A_C9D8E19BBF3AD1D7_6031_UN" | "CC(N)(C(=O)OCC1=C(C)SC=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F83E1072B115E013_0A885F00C82E7132_6031_UN" | "CC(N)(C(=O)OC1=CC(NN=C1)=O)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CEB21419F0776EDA_89D28348C62E2CA3_6031_UN" | "CC(N)(C(=O)OC[C@@H]1OCCNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"B8F1433A9C88B5B8_954D56BF94E391F9_6031_UN" | "CC(N)(C(=O)OCC1(CC(C)C1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"E1CBFFB7893433B0_7FF94F650D00AADC_6031_DP" | "CC(N)(C(=O)OCC1=CNCCO1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"EAEACA1C7A0A9925_3F6B3DC96C96F4A0_6031_UN" | "CC(N)(C(=O)OC[C@H](COC)OC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"02F71A1777A4DF28_BA5B88FE934151F1_6031_UN" | "CC(N)(C(=O)OCC1=CCOCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"F4F9580A0BF944E7_1EA0515232157955_6031_UN" | "CC(N)(C(=O)OCC1COC(C)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"49B92DDD896C5020_90E64C5088961540_6031_UN" | "CC(N)(C(=O)OCC1=CN=C(N)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7C47E7AAB1EB4F80_E4F1297EF1F88D6A_6031_UN" | "CC(N)(C(=O)OCC[N]1C=CN=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"7E0A61B0CDAEC87A_9BFDD89821F4AD3C_6031_UN" | "CC(N)(C(=O)OCCC[S](=O)(=O)Cl)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"77536E5F3398803B_9DBF8FB78810A45E_6031_UN" | "CC(N)(C(=O)OCC(C)C(F)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"6D1690F71D6A8C3B_610702C5E23CC7E1_6031_UN" | "CC(N)(C(=O)OC[C@@H](COC)OC)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"7688EF1B94BF2D94_47A6A0FED5DD2E64_6031_DP" | "CC(N)(C(=O)OCC1=CNCCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"61CC34180E0450B1_76E70C0512D4D55C_6031_UN" | "CC(N)(C(=O)OCC1=CC(=CO1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4C6BBFB6792A0AC7_2A9B7D850FA6AD65_6031_DP" | "CC(N)(C(=O)OCCC1CC(N)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"1B29053C797BF831_4C4EBEB3C27DBC26_6031_DP" | "CC(N)(C(=O)OC[C@@H]1COCCN1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"14DD94402704C845_6A1DC81ED005A0F3_6031_UN" | "CC(N)(C(=O)OCC(C)(N)CCF)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"30EC532F80B52487_BB842C6D318E4FDE_6031_UN" | "CC(N)(C(=O)OCCN1CCC=N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"88CFBC4F5FC1274D_A24F073EB10255D9_6031_UN" | "CC(N)(C(=O)OCC#CC(C)(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"4AAD6D1C1E87D2AB_2C42149578F4093E_6031_UN" | "CC(N)(C(=O)OCC1=NN=C(N)O1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"FBB0404C571D5DF7_64C2E442E260693A_6031_UN" | "CC(N)(C(=O)OCCCC(C)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"387750B6B4C0756E_0A57EAE4874AA0C7_6031_UN" | "CC(N)(C(=O)OCC1=COC(=N1)N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"A2DADE9025507E55_2625D64A06200D78_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=N1)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"261BCB139587C466_13ADB0B9351E5937_6031_UN" | "CC(N)(C(=O)OCC1=C(C)N=NS1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"37F7365D94F260C8_37CCAEAF465D1807_6031_UN" | "CC(N)(C(=O)OCC(F)C(F)(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"ED9A97F339BFBB08_82EA737D0284BE9A_6031_UN" | "CC(N)(C(=O)OCC=CCC(C)C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"5DDB09F03C9FC231_B34A3A704354193E_6031_DP" | "CC(N)(C(=O)OCCCC(CC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"3BCDFA6916D35199_29C9DD92F31E273D_6031_UN" | "CC(N)(C(=O)OC[C@@H]1[C@@H](C)C1(F)F)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"FC8E452F01AC48AB_CA228A899EA3EFEC_6031_UN" | "CC(N)(C(=O)OCC1(CF)CCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"1F9B2633DDB39701_9054E88FCDAC1150_6031_UN" | "CC(N)(C(=O)OCC1=NC(=CS1)Br)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"DC6140C7B4BDD501_F54AA7F5C463D796_6031_UN" | "CC(N)(C(=O)OCC1=CSC(=C1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"84E59584C26C039C_A50E750086EDE6DA_6031_UN" | "CC(N)(C(=O)OCCC(C(C)C)=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"9D905487671FD866_A655F99D0AB03DC5_6031_UN" | "CC(N)(C(=O)OCC[S](=O)(=O)C=C)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"53B2C82C250E5E68_C283CB82314148C9_6031_UN" | "CC(N)(C(=O)OCC1(N)CCSC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"CF32C05CF2AB0EEB_81A9B69B62879834_6031_UN" | "CC(N)(C(=O)OCC1CC(C)(F)C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9F2DDD29B571DC8C_D0BCC61CB2CF5B02_6031_UN" | "CC(N)(C(=O)OC[C@H]1COC(=O)N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"9CCB3D95387CC230_7D5319EF07825592_6031_UN" | "CC(N)(C(=O)OCCC1(CC1)C#N)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4606FED2FB2D8F33_2BF4A545B12B827C_6031_UN" | "CC(N)(C(=O)OCC1=CC(=CO1)Cl)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"2D15B6769A15B7E0_15F79D93EFB758B6_6031_UN" | "CC(N)(C(=O)OCC12CC(N)(C1)C2)C3=C(C=CC(=C3)F)F" | 21 | "52EEEE9CD8A875FF" |
"EE93B4022168AEBB_6D2FBD9D54A21D9D_6031_UN" | "CC(N)(C(=O)OCC1=CSN=C1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"5DDB09F03C9FC231_89BCD081D574224A_6031_UN" | "CC(N)(C(=O)OCCCC(CC)N)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"F2F0D0482AFFB3A6_508491ED41F80B25_6031_UN" | "CC(N)(C(=O)OCC1=CN=C[N]1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"88DBFF71A5272430_1D41066C1BE7ED51_6031_UN" | "CC(N)(C(=O)OCC1CCNCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"149FB5DD34F840A4_2B940EF7FE2EBE14_6031_UN" | "CC(N)(C(=O)OC1=COC=CC1=S)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"AA11B117957A5AE9_0599753FA37CF3FA_6031_UN" | "CC(N)(C(=O)OCC1(C)CC=CC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"484407738EC5F4FF_958B7988F797B4C1_6031_UN" | "CC(N)(C(=O)OCC1(CN(C)C1)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"2E4569EFC42CC734_3D0C6A461DA7FEF3_6031_UN" | "CC(N)(C(=O)OCC1CC(C)NC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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"38CFCBD7ABB9A51A_D0628EB085CDEB21_6031_UN" | "CC(N)(C(=O)OC[C@H]1CNC(=O)N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4860F2BE182B8E65_7BEB339B163A2BB7_6031_UN" | "CC(N)(C(=O)OCC1(C)CCC=C1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4C26FA88584454E9_ABB9E3D22894959E_6031_UN" | "CC(N)(C(=O)OC[C@@H]1CNC(=O)N1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"4F3FAB184CC5ED9A_CAFECCBB4FD84509_6031_UN" | "CC(N)(C(=O)OCCC(C)C(F)F)C1=C(C=CC(=C1)F)F" | 21 | "52EEEE9CD8A875FF" |
"DE359E144913C470_51755FF5B14EA66A_6031_UN" | "CC(N)(C(=O)OCC1(OC)CNC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"D6C12CADEF58D78F_24D0D94547F2385E_6031_UN" | "CC(N)(C(=O)OCC1(CCC1)C=C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"C0925841D31ED08E_FA36D43C5C0689A0_6031_UN" | "CC(N)(C(=O)OCC1OCC1(C)C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"1C5D310FDC5CC7DD_6D508794FD6808E5_6031_UN" | "CC(N)(C(=O)OCCCC1CCC1)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
"503BE39636E6AFF8_F4640C531F87DA98_6031_UN" | "CC(N)(C(=O)OCC1=NOC=C1C)C2=C(C=CC(=C2)F)F" | 21 | "52EEEE9CD8A875FF" |
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