product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"8A4C025125BDEB80_14EAC63762BBDEAE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC=C(O2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"85ED36DBA8E017F2_1BC33651BD5BAF3E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@H]2[C@@H](CNC2)C3CCOCC3" | 21 | "9E768903BCCBB37F" |
"DD17F9ACEBC0E548_7B1C5C3A8483CA85_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC3=C(C(=C2)Br)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"5E14C28D519D419A_4C3763DAE1744DD9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OCC)C=C2)OC" | 21 | "9E768903BCCBB37F" |
"7ADBBBC2501A34F6_235FF234285341D6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCOCCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"79B8442821FAF948_A11012C9374A0AA8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC3=C([N]2C)C=CC(=C3)Br" | 21 | "9E768903BCCBB37F" |
"31F8315513A9970D_665F197EAD8070EF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC(=O)N2C=CC=CC2=N3" | 21 | "9E768903BCCBB37F" |
"5646AD1B071B683C_538D29E214379476_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=CC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"52A4D5B45D880396_E51B5E5FE5B117AD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CN=C([S](C)(=O)=O)N=C2" | 21 | "9E768903BCCBB37F" |
"3FC00C19CAF2C422_7B4A7EC0B077DC12_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(C)NCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"6DB2D082A8E8FD18_9BF8DBE35ECC13BE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(OC(C)C)C=C2)Cl" | 21 | "9E768903BCCBB37F" |
"0B42253FDF9C6A82_068017AD5CF226A3_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCN2CCC(N(C)C)CC2" | 21 | "9E768903BCCBB37F" |
"89C7175D7A69B27C_4678DA81FDC4B24E_6031_DP" | "O(C(=O)C1=C(C=N[NH]1)Br)CC#CC2=C[NH]C3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"4DB22968D77B8C3F_C09404B91B80FCC4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOC2=C(C=C(C=C2Cl)Cl)Cl" | 21 | "9E768903BCCBB37F" |
"5CEC734F4056DA6B_B4E62DE44A7B84A7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(OC)(OC)C2=CC=NC=C2" | 21 | "9E768903BCCBB37F" |
"D4CBF22C6947408B_3C5B0F0F4C90DB0D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C[N](N=N2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"11FB08FDEE126637_54E7BF7E257358E0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CCCCC)CCCCC2" | 21 | "9E768903BCCBB37F" |
"2771A62377B49D42_833E9C11FC987B3A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(C=C2)C)C(OC)=O" | 21 | "9E768903BCCBB37F" |
"2AF42086F06CFC43_5B379D70C1DF030D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CCCCCCCC)CC" | 21 | "9E768903BCCBB37F" |
"5B878B0D15E40B7C_A9D013125112CC2C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CC=C2)C3=CSC=N3" | 21 | "9E768903BCCBB37F" |
"EBF433E3C6CB2B32_EA913559EDC7D1FA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(C(OC)=O)C=N2)Cl" | 21 | "9E768903BCCBB37F" |
"E6DCB1E358718140_F92E9DD3F6C7AF88_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOCCOCCOCCN" | 21 | "9E768903BCCBB37F" |
"1CBADEB4C687A2BC_BAB4280C5C55FD20_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOCCOCCOCCCl" | 21 | "9E768903BCCBB37F" |
"837C975BB46951A2_B6D8F8BFB1E68768_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCC=C" | 21 | "AE29E477A0B4DA78" |
"0D4A68F306CEE6C1_819FEA529CEACA60_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC3CC3" | 21 | "AE29E477A0B4DA78" |
"B4DCC7D9E59738E5_6660480F9864AE1A_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3CC3C" | 21 | "AE29E477A0B4DA78" |
"1496FF3B8BCE1744_D67F97BFC7F2FC9A_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC[N](=O)=O" | 21 | "AE29E477A0B4DA78" |
"4013D0E268927411_608215661DD95E4C_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3CCC3" | 21 | "AE29E477A0B4DA78" |
"ED355A9EDFB77691_2C0EEF2AAF410384_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)CN" | 21 | "AE29E477A0B4DA78" |
"57B0741159AB6844_776F9B198E3EAF1C_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCOC" | 21 | "AE29E477A0B4DA78" |
"35CA34EBAC98E244_67CB741534A7EBE4_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCC#N" | 21 | "AE29E477A0B4DA78" |
"EAC15801B56576E9_02E39180BAA4A252_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(C)N" | 21 | "AE29E477A0B4DA78" |
"D4DA7BEC80D00F36_0C1DC4F1BCA1C738_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(OC)C" | 21 | "AE29E477A0B4DA78" |
"E1127420FDE55531_EEA22BB9EFEA0378_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)C#N" | 21 | "AE29E477A0B4DA78" |
"9C620844354B13AA_84F5FCB9E7F52DB6_6031_DP" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(N)(C)C" | 21 | "AE29E477A0B4DA78" |
"6D029E82AF1CE70F_D3B78CC67775EE99_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(N)=N" | 21 | "AE29E477A0B4DA78" |
"5FBD6446E5F2280E_7FBFC8294E9EF851_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(C)=C" | 21 | "AE29E477A0B4DA78" |
"92646352AEF7CCA3_9CF69073920170E5_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(C)S" | 21 | "AE29E477A0B4DA78" |
"8DF0A51974B87106_E857A2A272AF10D1_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(Cl)(Cl)Cl" | 21 | "AE29E477A0B4DA78" |
"889FDFD67E898990_9E4A844DE16B4160_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)CBr" | 21 | "AE29E477A0B4DA78" |
"BA44C9638D3B31B9_B318703302CEC383_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3CC3Cl" | 21 | "AE29E477A0B4DA78" |
"74F8DB1E55E4C1F8_81B01CF43842E550_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@@H](CC)N" | 21 | "AE29E477A0B4DA78" |
"60B50B33E5FBEDA7_855BA9F48E2B6D8B_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(CC)C" | 21 | "AE29E477A0B4DA78" |
"ED86C24F5562E517_4C41B20F8FE6C950_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC=C(C)C" | 21 | "AE29E477A0B4DA78" |
"5F38D1B0199A0AE7_2E4F90A04E7DF52C_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(NC)C" | 21 | "AE29E477A0B4DA78" |
"EE0553A537FFFB66_5CBCF1E173BE4858_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC[C@H](C)N" | 21 | "AE29E477A0B4DA78" |
"A14AB678FB2930E8_6721339C61DF9AAE_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@H](CN)N" | 21 | "AE29E477A0B4DA78" |
"A3951CD030054429_9F1F50C5BB00C174_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(N)C#N" | 21 | "AE29E477A0B4DA78" |
"027BF969210094C9_A9956E19C72107E8_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC#CC" | 21 | "AE29E477A0B4DA78" |
"8D10CA08C5814B25_4057C5993D2BA434_6031_DP" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3(N)CC3" | 21 | "AE29E477A0B4DA78" |
"6FDF62305376E88E_A8DF84ACC3659C5E_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCSC" | 21 | "AE29E477A0B4DA78" |
"083A78056C6D9C0C_02C7418F6C50DD88_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(=C)CBr" | 21 | "AE29E477A0B4DA78" |
"4E284FE70442F039_65D2D030080DE212_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(F)(F)F" | 21 | "AE29E477A0B4DA78" |
"E5C11BBD89EE6505_3469B29A7AC8ED10_6031_DP" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3CCN3" | 21 | "AE29E477A0B4DA78" |
"2367E682BEAC5933_6710A22038D0C51D_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3(F)CC3" | 21 | "AE29E477A0B4DA78" |
"7D35845834321EC1_665837E9D1BB6FE0_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCNOC" | 21 | "AE29E477A0B4DA78" |
"81CFEF9B947786B3_5E6E6C5A4BEE624F_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCNCC" | 21 | "AE29E477A0B4DA78" |
"E356EC602C60F212_0B6AA9ABE7D893D0_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@H](CC)N" | 21 | "AE29E477A0B4DA78" |
"EF00B1DFBADE4A82_C25DDF6F12B0407F_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)(C)F" | 21 | "AE29E477A0B4DA78" |
"EAE56E1AC7C71003_18DF0D2FED1FF284_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC=CCN" | 21 | "AE29E477A0B4DA78" |
"A7F3A85B648B390A_2DA10F53DDC15B6B_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@@H](NC)C" | 21 | "AE29E477A0B4DA78" |
"710B83D0085401CD_2AB34C95990F8ED0_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(CC)Br" | 21 | "AE29E477A0B4DA78" |
"103122F54EEE72F5_76D24D012EE320A0_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC#CBr" | 21 | "AE29E477A0B4DA78" |
"906FAE795C9A586C_95866D2680A089FF_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3(Br)CC3" | 21 | "AE29E477A0B4DA78" |
"EAF2B098158BAC8C_940CA0E560F69342_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)(C)S" | 21 | "AE29E477A0B4DA78" |
"9E5F560C1D5C205F_A083EFDC7E72D737_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(F)(F)Cl" | 21 | "AE29E477A0B4DA78" |
"817186273B5931DC_778E435184B36C93_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)(C)Br" | 21 | "AE29E477A0B4DA78" |
"46A5A38DFBE369F6_AF6C87460F6DE55C_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCON" | 21 | "AE29E477A0B4DA78" |
"B7E6EE15135809D8_718E7920ABD3BD2F_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(SC)C" | 21 | "AE29E477A0B4DA78" |
"A684E9B1ECB1A91D_507975C320A71C03_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(CC)=C" | 21 | "AE29E477A0B4DA78" |
"170CA6DB12994438_8BE517D545FFC891_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(=C)Br" | 21 | "AE29E477A0B4DA78" |
"596D1435AD942EFC_A5EC2E6380C5720F_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(N)C#C" | 21 | "AE29E477A0B4DA78" |
"99585BE9EDB56ADD_DF6FAC710EC5A778_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC#CCN" | 21 | "AE29E477A0B4DA78" |
"CFF81A0ADEE4FC74_D42C72EABFB37BAA_6031_DP" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(CC)N" | 21 | "AE29E477A0B4DA78" |
"DCBFB233FCF91736_D594FCF903408671_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC=CBr" | 21 | "AE29E477A0B4DA78" |
"800D648BAC934462_42D5BA57CE1211FA_6031_DP" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(N)CN" | 21 | "AE29E477A0B4DA78" |
"1539F46AC2D1186B_D47ADBC36DEDB1EC_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@H](NC)C" | 21 | "AE29E477A0B4DA78" |
"1DC8E07708AD4526_53EE4466F5A94B69_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3(C)CC3" | 21 | "AE29E477A0B4DA78" |
"8D10CA08C5814B25_93675C52294D15B6_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3(N)CC3" | 21 | "AE29E477A0B4DA78" |
"C6DA885957CA9FEA_8B21BF4AEEDC9FAC_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@@H](CN)N" | 21 | "AE29E477A0B4DA78" |
"5F69A3BB2AECAAC3_148A6C0A0A792804_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCCN" | 21 | "AE29E477A0B4DA78" |
"14731436DCFAD8AD_003D80EF54544EC9_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(C)=O" | 21 | "AE29E477A0B4DA78" |
"6461E5CAF589D02B_39BFDA11DB461588_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(C)Cl" | 21 | "AE29E477A0B4DA78" |
"EEDA6D93148C1011_7995D1E6153C94C6_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)(C)C" | 21 | "AE29E477A0B4DA78" |
"DAE10498E180755F_8342C213DF8C7A61_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3CSC3" | 21 | "AE29E477A0B4DA78" |
"78DBD91B50372A1C_6B58F7B3BACC1915_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3OC3C" | 21 | "AE29E477A0B4DA78" |
"6447A5864D8B579B_463FD6B22C8CE153_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC=C(Cl)Cl" | 21 | "AE29E477A0B4DA78" |
"B59BD54CEEBE3F2E_AB7EB7C4DF104C35_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCN=[N]#N" | 21 | "AE29E477A0B4DA78" |
"35F6C49E3E279120_424108C3034CA9DF_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC=CCC" | 21 | "AE29E477A0B4DA78" |
"CFF81A0ADEE4FC74_EEF8E3EBB8BBA006_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(CC)N" | 21 | "AE29E477A0B4DA78" |
"CA6CB82B9A29B005_B5AF5BAADE943E59_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(F)(F)Br" | 21 | "AE29E477A0B4DA78" |
"C5376967BA7D242E_3EE0F653621C2278_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@H](N)C=C" | 21 | "AE29E477A0B4DA78" |
"E356EC602C60F212_16E6F1C3912DBA11_6031_DP" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OC[C@H](CC)N" | 21 | "AE29E477A0B4DA78" |
"0BB138ECA70E6C67_FB1CA169C380B552_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC3COC3" | 21 | "AE29E477A0B4DA78" |
"E455FD244BABDDEF_B48DC09BA309D029_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC(C)(F)F" | 21 | "AE29E477A0B4DA78" |
"57F3821EA88D5238_D2EBB7102D8EE1E0_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC3CO3" | 21 | "AE29E477A0B4DA78" |
"6A5FF9CE2A47BE6B_7FCA00AD5D85434B_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCC#CCC" | 21 | "AE29E477A0B4DA78" |
"F78DD05449C4F418_9623543BF5643221_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCN(C)C" | 21 | "AE29E477A0B4DA78" |
"1FEFD57E713185D4_14D2284BF424088A_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCCCC" | 21 | "AE29E477A0B4DA78" |
"D5C93B7A192BA92C_26BEACA5ECEEECBB_6031_UN" | "NC1(CCC(CC1)C2=CC=CC=C2)C(=O)OCCC(C)C" | 21 | "AE29E477A0B4DA78" |
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