product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"040DD283E62728E8_26D31E9A6CBC1F5D_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C(=CC=C2)Cl)[NH]3" | 21 | "C7C39F2BA1295965" |
"3F6C788BD837A89D_E8618E625571391F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(CCC)[N](N=N2)CC" | 21 | "C7C39F2BA1295965" |
"F25BA10BEA4D9A8E_1AC13117F0036A55_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=CS2)CC(OC)=O" | 21 | "C7C39F2BA1295965" |
"520FF2DFC54CD6E4_73D555EBCF5BDBF9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C[N]2CC(F)(F)F" | 21 | "C7C39F2BA1295965" |
"2FD2E0CE671A2021_26E19C084D9D3D7C_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)CC2=CC=NC=C2" | 21 | "C7C39F2BA1295965" |
"F0FD3E38D15B52A2_0A125B4F22A670F7_6031_UN" | "O(C(=O)CC1CNCCC1)CC2ON=C(C(OCC)=O)C2" | 21 | "C7C39F2BA1295965" |
"B3940751C38E5C9B_059A67AC13D692DC_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@]2(CCC[C@@H](N(C)C)C2)N" | 21 | "C7C39F2BA1295965" |
"85D349EE91600DF9_E639C4F57B9F6793_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C(C=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"F0B544192F8EB2CA_CCA5BFF95306EE8E_6031_UN" | "O(C(=O)CC1CNCCC1)CCC3=C[N]2CCCCC2=N3" | 21 | "C7C39F2BA1295965" |
"531BA76B3E434942_F2DEE21F5B72557E_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC2=CC=CC(=C2)C)N" | 21 | "C7C39F2BA1295965" |
"CA1C7884F94082AA_49BE3ABC76B3EA8A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2)C(C)(C)C" | 21 | "C7C39F2BA1295965" |
"28606379490B4FEA_2FDDC45E3058FE08_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CC2)C3=C(C=CC=C3)Br" | 21 | "C7C39F2BA1295965" |
"6EEA2F7F5D3579EF_FFB54F269D31002C_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=C[NH]C3=C2C=CC=N3" | 21 | "C7C39F2BA1295965" |
"E8797D81252089A9_480333DC8B9C5DEB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(C=C2)[N](=O)=O)F" | 21 | "C7C39F2BA1295965" |
"E3538F378DA0C304_48B6A1751EE9A5B3_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(F)(F)C(F)(F)C(F)F" | 21 | "C7C39F2BA1295965" |
"6A441DEBA48513B6_A5D477F42AC9BB15_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CC=CCO2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"78B95EE2140885A5_CD5B8432C4C5C29E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=N[NH]C3=C2C=C(C=C3)Cl" | 21 | "C7C39F2BA1295965" |
"DEE11AB6C283DCEA_57AE2DB620ECF3F5_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@]2(C)COC[C@@H]3CCCN23" | 21 | "C7C39F2BA1295965" |
"51246D9DE581BC38_8ECB4781B251D99C_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)(F)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"7557423C48199B31_6D3FE88FDE947775_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C[N]2C(=CC=CC2=N3)Cl" | 21 | "C7C39F2BA1295965" |
"EE889A5C1A520854_B7026B8090609747_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(OCC)C=C(C=C2)Cl" | 21 | "C7C39F2BA1295965" |
"86080B0438EB0C14_B0AAE36CF666AF19_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(C2=C(C)C=CC=C2)N" | 21 | "C7C39F2BA1295965" |
"3C7FCA8E706BA9BA_9404B682AF32526D_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CSC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"CF1C21E6B8593E19_C3FFDFE27004B36F_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=C(C=CC=C2)Cl" | 21 | "C7C39F2BA1295965" |
"FF82519EC2D7D5A7_D86CA92DD2B6FEE1_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=CC(=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"BCA0060790D2B5F6_0AA2376E139E43C9_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)C2=CC=C(C=C2)Br" | 21 | "C7C39F2BA1295965" |
"DCB22313DC862C33_8E30AFA8B1239EE2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC(CC2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"E47899ED4F214BD5_04B6E6D77DF48361_6031_UN" | "O(C(=O)CC1CNCCC1)CC2COCCC2(OC)OC" | 21 | "C7C39F2BA1295965" |
"201DBF00F8F0E032_35D633C6B5649499_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NOC3=C2CCCCC3" | 21 | "C7C39F2BA1295965" |
"CEEBD44A14029DA9_50B65813B11423CD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(C3(C2)CCNCC3)C#N" | 21 | "C7C39F2BA1295965" |
"D7D1CF70D96FD573_CE4851736309FFFB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2C3(CNC2)CCOCC3" | 21 | "C7C39F2BA1295965" |
"DC31761132FB2007_0D4D1B2D99AB6CA3_6031_DP" | "O(C(=O)CC1CNCCC1)CC2=CC=CC3=C2CCNC3" | 21 | "C7C39F2BA1295965" |
"23A016C7486D73C1_0035B9710B94F580_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=N[N]2CCCNCC2=C3" | 21 | "C7C39F2BA1295965" |
"CEEBD44A14029DA9_B6124657B64798CE_6031_DP" | "O(C(=O)CC1CNCCC1)CC2(CC23CCNCC3)C#N" | 21 | "C7C39F2BA1295965" |
"E2A868356EC5CE6B_8BD753D4341D2FC1_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(N=C(N)O2)C=C3" | 21 | "C7C39F2BA1295965" |
"8797EF188BEA2324_8CECCF3BCED01F3C_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCCN2CCNCC2" | 21 | "C7C39F2BA1295965" |
"5643B68B75A4CF63_D5A31F3F3AD925E6_6031_UN" | "O(C(=O)CC1CNCCC1)CCCN(CC(N(C)C)=O)C" | 21 | "C7C39F2BA1295965" |
"2B663BEC637C1F18_6863899714A74372_6031_UN" | "O(C(=O)CC1CNCCC1)CCN(CCCC)CCCC" | 21 | "C7C39F2BA1295965" |
"E9A2BC3339DA599B_D85A4E2AEDE1AAEA_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)C2=CC(=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"E2E6DADA496BAF59_7C87B8FFC87888EE_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=NN=C3[N]2CCNC3" | 21 | "C7C39F2BA1295965" |
"132EACAD059202FF_F8428E25AC60B173_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2(COC(C)(C)OC2)C" | 21 | "C7C39F2BA1295965" |
"D613C6A0C63258DE_323F05ACD17E2641_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC3(CN2)CCCCC3" | 21 | "C7C39F2BA1295965" |
"09254056F8111C2E_F0ADE644CD6B07A1_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)CCOC3" | 21 | "C7C39F2BA1295965" |
"82AE12CB40767352_230E3A423C3D1EA5_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=N[N]2CC(F)(F)F" | 21 | "C7C39F2BA1295965" |
"3178126B45AB92BF_267534837732B4BE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC=C2)C3CCC3" | 21 | "C7C39F2BA1295965" |
"7FDD372447172E3B_A6A3ED2548A63ADB_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@]23CNC[C@H]2CN(C)CC3" | 21 | "C7C39F2BA1295965" |
"78186170F76DEFDB_7E58D749C8C92C21_6031_UN" | "O(C(=O)CC1CNCCC1)C2=C(N(CCC)C=CC2=O)C" | 21 | "C7C39F2BA1295965" |
"1A0C9D357B1CF264_29520F72E2685DA1_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)(C(F)(F)F)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"48389BF062BA084A_3AB3570E5AC4ADA4_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CC(C)C)CCCCC2" | 21 | "C7C39F2BA1295965" |
"BDB48CFA70530DBC_8CD83FE6E802324B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC3=C2OC(=N3)C" | 21 | "C7C39F2BA1295965" |
"DFCDC2AAF24B2852_2E05C24BBF20A424_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CN(C)C)CCCCC2" | 21 | "C7C39F2BA1295965" |
"BC87D47E38261331_EE2D0857DC9969AF_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N(CCC)CCC)(C)C" | 21 | "C7C39F2BA1295965" |
"BA276579E486F08F_58DECEBF576A09A3_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]2C[C@H](C(C)(C)C)CNC2" | 21 | "C7C39F2BA1295965" |
"01166CDF67727723_2D3710DAD5EB350B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C(C=C2)OCCF" | 21 | "C7C39F2BA1295965" |
"D311C4A497A9E910_1E2345FFEB8C69AD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCCCC2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"75F376CF4AACABF2_7B81C553198CB777_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCN(CC2)C(=O)C=C" | 21 | "C7C39F2BA1295965" |
"E2AE5895452E52DA_A1208585924B9A2D_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN(CC(C)C)C)(C)C" | 21 | "C7C39F2BA1295965" |
"95D88FD6ECE14B18_81C9062703C19631_6031_UN" | "O(C(=O)CC1CNCCC1)CC34CC2CC(CC(C2)O3)C4" | 21 | "C7C39F2BA1295965" |
"1838D6EDF87E727E_DF3027006CDF1F88_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=NO2)C(N(C)C)=O" | 21 | "C7C39F2BA1295965" |
"74536E73911E4972_34F31AB3468A557B_6031_DP" | "O(C(=O)CC1CNCCC1)C[C@@]23CCN(C)C[C@H]2CNC3" | 21 | "C7C39F2BA1295965" |
"3B63D03BA673CBD8_3E119302263EBDA3_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCCC2)C3=N[NH]C=C3" | 21 | "C7C39F2BA1295965" |
"BFB01F9D43235098_D7854BC9D574BD96_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H]3CC2=C(C=CC=C2)CN3" | 21 | "C7C39F2BA1295965" |
"05FDFF593FF35B2F_38B5F629035BB633_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(CC(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"BDCCD3BEA1D4449F_A30A37D3895531B4_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CC(CN)(OC2)CCC3" | 21 | "C7C39F2BA1295965" |
"9D29D8347DA85163_A2129D25541E8E0F_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]2CC=CC[C@H]2C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"69852158FAFED7E8_633431A8068968B0_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCCCC2C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"45A46B022C4CD72B_1234AC99010EDB44_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2)SCCC" | 21 | "C7C39F2BA1295965" |
"D38583E7753D455A_5CDA7A851FAA4C2E_6031_UN" | "O(C(=O)CC1CNCCC1)CC3(CCOC)CC2OC2C3" | 21 | "C7C39F2BA1295965" |
"75467A43AAB3B96E_2315EEF046952A17_6031_DP" | "O(C(=O)CC1CNCCC1)CC34OC2(CNC2)C(C3)(N)C4" | 21 | "C7C39F2BA1295965" |
"952E0C8BB301FC22_8FF372A1800D1408_6031_UN" | "O(C(=O)CC1CNCCC1)C[CH]3CC[C]2(C[CH](N)C2)CC3" | 21 | "C7C39F2BA1295965" |
"5BCA645B072DB302_E519CFA411232D38_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C(CN)N)C=C2" | 21 | "C7C39F2BA1295965" |
"CCB7DBABF1BEF42E_E72AC8AF0EDEC1CD_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(C2=CN=C[N]2C)CN" | 21 | "C7C39F2BA1295965" |
"9FA86DD13D4D29D5_ED180205B29FD6B8_6031_DP" | "O(C(=O)CC1CNCCC1)C[C@@]23CCCN[C@H]2CCCC3" | 21 | "C7C39F2BA1295965" |
"E35429A124A92E67_84403160A2724B7C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC3=C2N=N[N]3C" | 21 | "C7C39F2BA1295965" |
"232FB7BDB805CAC3_76053398E60293C2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=N[N](C)C3=C2CCNC3" | 21 | "C7C39F2BA1295965" |
"655FE8440F86B113_C45B4326D91642B4_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=N2)C(C)(F)F" | 21 | "C7C39F2BA1295965" |
"626F72CB45C0B81B_23110DC393835318_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC(C(C)(C)C)CN2" | 21 | "C7C39F2BA1295965" |
"9E99356BD138DC3E_B9EEAF5E79E84508_6031_DP" | "O(C(=O)CC1CNCCC1)CCC2(N)CCC(F)(F)CC2" | 21 | "C7C39F2BA1295965" |
"30D84D88AD088103_B750ACC92DFC8602_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CCC(CN)(CC2)CO3" | 21 | "C7C39F2BA1295965" |
"8330822D574E1B49_659758BDDB0CE97E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=N[N](C)C3=C2CNCC3" | 21 | "C7C39F2BA1295965" |
"17B05E5B10EDF69E_6E952FEDC9A5B353_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CC(N)(C2)C4(O3)CCC4" | 21 | "C7C39F2BA1295965" |
"B93CA16B88738086_D553067646739F93_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)OC(=N3)S" | 21 | "C7C39F2BA1295965" |
"50ACA806E96834AE_39D4201110951383_6031_UN" | "O(C(=O)CC1CNCCC1)CC3C[N]2N=CC=C2CNC3" | 21 | "C7C39F2BA1295965" |
"513AF460AE284D0B_66E3B53085D5EBC8_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CC(N)(C2)C4(O3)COC4" | 21 | "C7C39F2BA1295965" |
"89925FCCBECC7952_944244135E465137_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NN=C(OC(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"20BA57C418C752BE_391CFA683C5BF21E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CNCC(O2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"7A0E5946D7B00F41_ABAE0DAF78BAC3F2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C3C(=CC=C2)NCCO3" | 21 | "C7C39F2BA1295965" |
"E4A6EEE63EFB7B37_01AD6626803EB5AA_6031_UN" | "O(C(=O)CC1CNCCC1)CCN2C(N=C(C)C=C2C)=O" | 21 | "C7C39F2BA1295965" |
"D573D3A58B5BF27B_E8773534B37AA8CA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCCCO2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"506C4DBB8FE1BDBF_849F6256C5BFBBB1_6031_DP" | "O(C(=O)CC1CNCCC1)CC2(CC23CCNCC3)CN" | 21 | "C7C39F2BA1295965" |
"9FA86DD13D4D29D5_A31752C7B334EA2C_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@]23CCCC[C@@H]2NCCC3" | 21 | "C7C39F2BA1295965" |
"3BE3F3935E2D7E32_E128F799C7031BF2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C([N](C)N=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"68A79C7C3C7C5E81_63EC025D9192E241_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NOC(=C2)C3CCCC3" | 21 | "C7C39F2BA1295965" |
"79CFDF387F101E29_E8AF0D4FA2158232_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(OC)C=C2Cl)Cl" | 21 | "C7C39F2BA1295965" |
"2E5DBC408FC24ED5_F2FD7A826A0F9934_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@]2(COC[C@@H](C)N2C)CN" | 21 | "C7C39F2BA1295965" |
"FA538664BD9D553D_8970081C0A5B2B2C_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H]2[C@@H](N)C3=C(C2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"08AFD542DDC57259_56B87B066D732F3C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCOCC2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"9F25766FDBEDECC3_65D7BFC0C5191CBC_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC3=C(C=C2)OCCN3" | 21 | "C7C39F2BA1295965" |
"A975105B50D4236E_7FA682D0EC6CAF98_6031_UN" | "O(C(=O)CC1CNCCC1)CC2NCC3(C2)CCSCC3" | 21 | "C7C39F2BA1295965" |
"1E9EF4ED1DC06AB7_CA94AEFD744924A6_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CNCCC23CN(C)C3" | 21 | "C7C39F2BA1295965" |
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