product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"F37EB9D28410626A_4B961DB49DDD19F8_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1CC=CC[C@H]1C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"12FFCEFB9BBA7E29_8AB0B139CF4AFF47_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCCCC1C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"2939F1461E3CED5E_FBB02C08C8CD4CB3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1)SCCC" | 21 | "2E471FBA68EACE92" |
"D21873DC12224187_B55EFA14D669DBD9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(CCOC)CC1OC1C2" | 21 | "2E471FBA68EACE92" |
"F66F01E9EC4CF949_CA916E618F56BDE0_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC23OC1(CNC1)C(C2)(N)C3" | 21 | "2E471FBA68EACE92" |
"3501536D77C8D5C0_6677F23049CE83FF_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[CH]2CC[C]1(C[CH](N)C1)CC2" | 21 | "2E471FBA68EACE92" |
"0726EA4ACF09AAC6_0C9D4F35D8E0BACF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C(CN)N)C=C1" | 21 | "2E471FBA68EACE92" |
"05B9C85C8E547443_0EAE483EC71D563A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(C1=CN=C[N]1C)CN" | 21 | "2E471FBA68EACE92" |
"DE99094E8FE110D9_049C82947B5C414F_6031_DP" | "O(C(=O)CNCC(F)(F)F)C[C@@]12CCCN[C@H]1CCCC2" | 21 | "2E471FBA68EACE92" |
"202D5F3CF4E77DEB_6DC4B1F16BB1DC8B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC2=C1N=N[N]2C" | 21 | "2E471FBA68EACE92" |
"E0D74460D6BC6C74_9F81B3092FC10435_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[N](C)C2=C1CCNC2" | 21 | "2E471FBA68EACE92" |
"824ACEE213723522_2DDFC3B710D5D543_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=N1)C(C)(F)F" | 21 | "2E471FBA68EACE92" |
"A55EA575A08DEDB2_CA958D525A40C4EF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC(C(C)(C)C)CN1" | 21 | "2E471FBA68EACE92" |
"2EC1C7DE608116E9_506A2FCFB02BD2FF_6031_DP" | "O(C(=O)CNCC(F)(F)F)CCC1(N)CCC(F)(F)CC1" | 21 | "2E471FBA68EACE92" |
"CC9EF48A1390F1E7_5ED42C58E43F11F5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CCC(CN)(CC1)CO2" | 21 | "2E471FBA68EACE92" |
"2E54BD9A73B48F34_8C13D82C12CF7E89_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[N](C)C2=C1CNCC2" | 21 | "2E471FBA68EACE92" |
"C848E3FA44905A15_8711AF7C006624A4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CC(N)(C1)C3(O2)CCC3" | 21 | "2E471FBA68EACE92" |
"8D62092F02A2E6DE_3CD786E78FB00864_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)OC(=N2)S" | 21 | "2E471FBA68EACE92" |
"89BDFFC9C8B1FF05_D050A080D9568474_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2C[N]1N=CC=C1CNC2" | 21 | "2E471FBA68EACE92" |
"D518F581311346C3_8F6735A14C167C3F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CC(N)(C1)C3(O2)COC3" | 21 | "2E471FBA68EACE92" |
"D9BC79766EB89DCD_7DC6C4829785C6C0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NN=C(OC(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"14A55A2498805BEA_D0987AF9F59865E9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CNCC(O1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"4DA7628E24C3E38F_422A8D3EB1795405_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C2C(=CC=C1)NCCO2" | 21 | "2E471FBA68EACE92" |
"F489E919BF4A3C1B_E829E6B749FD225D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN1C(N=C(C)C=C1C)=O" | 21 | "2E471FBA68EACE92" |
"D6EDA41CEEFEF6EC_01F3B5A57AB93F3D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCCCO1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"9ECAA6B1E544B55B_6D1BE2C70C7C2C46_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1(CC12CCNCC2)CN" | 21 | "2E471FBA68EACE92" |
"DE99094E8FE110D9_4A93D2567AF77DDB_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@]12CCCC[C@@H]1NCCC2" | 21 | "2E471FBA68EACE92" |
"5EA14B254503E5F0_08AC77080EC08C05_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C([N](C)N=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"FC19AE9E60334465_8A6882CC585175B6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NOC(=C1)C2CCCC2" | 21 | "2E471FBA68EACE92" |
"7299C9BFD2FA2751_012B8DDE6BD615C5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(OC)C=C1Cl)Cl" | 21 | "2E471FBA68EACE92" |
"4284FB30543195DE_1B79FA13A3CC0EC3_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@]1(COC[C@@H](C)N1C)CN" | 21 | "2E471FBA68EACE92" |
"9979FFA9CA40EFC0_60F4888DC398BCDB_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H]1[C@@H](N)C2=C(C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"4B797913EED3083B_BF3CFB97A4B0B8CB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCOCC1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"5E71073B2D17A77C_8C533F510CDA8B4B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC2=C(C=C1)OCCN2" | 21 | "2E471FBA68EACE92" |
"3A4F6A510E1970EA_9622024125AF386F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1NCC2(C1)CCSCC2" | 21 | "2E471FBA68EACE92" |
"E07F06716B0F187B_23102E6CBD8AB351_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CNCCC12CN(C)C2" | 21 | "2E471FBA68EACE92" |
"413CD4402E93756A_3AF036D1EAFAD5C8_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H]1[C@@H](CN1)C2=CC=CC=C2" | 21 | "2E471FBA68EACE92" |
"B948A34C9DC51F27_E5EB24C8B316DD0D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCN(CC1CC1)CC2" | 21 | "2E471FBA68EACE92" |
"A8B86A24D6D389A5_C736AB32E593A836_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"6C5FE5E48215E821_0E78BA5F4734C05A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(C(OC)=O)CC=CCO1" | 21 | "2E471FBA68EACE92" |
"974EFF807369B681_8A2C2FA83E6BE2F2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(C=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"00F4B746E0161446_BDD68B5FA739EAA0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(C)CNC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"3064B4DA1BA312FD_B6F99651C07F76C7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNC(=O)N1CCCC1" | 21 | "2E471FBA68EACE92" |
"F1F9D562E790F4F0_5FE438F2D821E387_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(C1=CC=C(N)C=C1)CC2" | 21 | "2E471FBA68EACE92" |
"45A1A3C5314F7A82_75F4E5B3BFAB8D65_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CNC2(C1)CCOCC2" | 21 | "2E471FBA68EACE92" |
"F965BCED3F5B09DC_796EF4E0E6727155_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC=C1)OC(F)F" | 21 | "2E471FBA68EACE92" |
"D7E79754A4A19671_ADE591C9DD583213_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1(CC(OC)(C1)OC)CN" | 21 | "2E471FBA68EACE92" |
"92655554C8343778_AF3359018A6E9DB5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC(=O)N1CCCCC1" | 21 | "2E471FBA68EACE92" |
"5B476440A25D9A44_9E88ECD64F450BBD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1=CC(=CC(=C1)Cl)Cl" | 21 | "2E471FBA68EACE92" |
"A40E370257D8EA90_F1ED2D988DFE6714_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNC1CCCCCC1" | 21 | "2E471FBA68EACE92" |
"154607C45F36C9A2_FD336FC8A353034A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)CCCN2" | 21 | "2E471FBA68EACE92" |
"5864828661A6D486_86861A3ECB0138BE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(CN)C1=CC=NC=C1" | 21 | "2E471FBA68EACE92" |
"AF660A0391C850C4_0EBA69892C4D8887_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1)[S](C)(=N)=O" | 21 | "2E471FBA68EACE92" |
"969051CE5F8877CA_C4DCDB51BB8014BA_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)CNCC2" | 21 | "2E471FBA68EACE92" |
"4EA6F36E455209D6_084CABB7A017510D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=C(C=C1C)C)OC" | 21 | "2E471FBA68EACE92" |
"02FC80CF0453E826_3EF59B06645DEFD1_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[N]1C(=CN=C1C)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"F26A7A148CBD40CB_86DFD0C75F8BB596_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCN1C[C@H](C)O[C@@H](C1)C" | 21 | "2E471FBA68EACE92" |
"8CBD20DC66461858_73EAC256163BC828_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2C[N]1C=CN=C1CNC2" | 21 | "2E471FBA68EACE92" |
"49184D3485F14024_3852B332D488A8B8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC12CCC(F)(F)CC2" | 21 | "2E471FBA68EACE92" |
"123005F0237B2602_172DBEB0FB0A5294_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "2E471FBA68EACE92" |
"A045A7F78858A6C1_613A81EB10B8B65B_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "2E471FBA68EACE92" |
"88A65D89F9A6F59D_BD9ECA3FA18183D2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1C2CCN(C1)CC2" | 21 | "2E471FBA68EACE92" |
"D81F3CA86D6E95FD_8012D5F6A9F4BCB3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1C2=C(CNC1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"EBFE7E1837D4F4AA_273EB5C51CB94772_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1COCCC1C2" | 21 | "2E471FBA68EACE92" |
"9A3A60AFC294AD1B_5FAF9448D35097FE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCO[Si](C(C)(C)C)(C)C" | 21 | "2E471FBA68EACE92" |
"77E86B577C617F12_06FD4138EEE69260_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H](N)C1=CC(=CC(=C1)Cl)Br" | 21 | "2E471FBA68EACE92" |
"3488E2E0114C4168_CCE0AC777DAD6E11_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=N[NH]1)C(OCC)=O" | 21 | "2E471FBA68EACE92" |
"9FB621FA690362D4_759818E5C87DC224_6031_DP" | "O(C(=O)CNCC(F)(F)F)CCC1=CC(=NC=C1N)OC" | 21 | "2E471FBA68EACE92" |
"17B0035A5492BDFA_F7B2FDA9841659F0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCNC12CCOCC2" | 21 | "2E471FBA68EACE92" |
"7411C0AFF1964580_9C2DD57321C6E554_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=CC=C1)[S](=O)(=O)F" | 21 | "2E471FBA68EACE92" |
"BB69DC406C70577D_B1C954DE270FE6FF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(C)CNC1CCNC1" | 21 | "2E471FBA68EACE92" |
"E268931521F0FD45_3FDAC702CBFDCBE4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC=C1)CCC=C" | 21 | "2E471FBA68EACE92" |
"EB59CA010C288511_3F6287AF32068E20_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC1C2=CC=CC=C2" | 21 | "2E471FBA68EACE92" |
"4BF0D0B4E752B997_55C309B8BDD763F9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC=C(C(C)(F)F)C=C1" | 21 | "2E471FBA68EACE92" |
"84D91337EB20CE14_5B04648B80CC767B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN2CCC1(COC1)CC2" | 21 | "2E471FBA68EACE92" |
"4BC75639AFE8265F_0894A01227048CDC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CCCCN1CCCC2" | 21 | "2E471FBA68EACE92" |
"A8B875E430173A51_D82581BC4305A2B5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N1CCN(C)CC1)=O" | 21 | "2E471FBA68EACE92" |
"018221DB8E2E1095_B2C35650E0E3D018_6031_DP" | "O(C(=O)CNCC(F)(F)F)CCCCCC1CCNCC1" | 21 | "2E471FBA68EACE92" |
"CE8839F4F1747525_3F5F41743CB966BE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1OCCN(CC(C)C)C1" | 21 | "2E471FBA68EACE92" |
"DCD1868E6306D48F_169D88773A4D7F55_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCCCCCCC=C" | 21 | "2E471FBA68EACE92" |
"54C88C45D6D01197_DC5FC6E8E68BC8FB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)CC1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"327580DCCF760924_70F38F07BD2F7E8D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCSC1=C(N)C=NC=C1" | 21 | "2E471FBA68EACE92" |
"AE8058C91836D7C0_25721A2ADB6D265A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=C(C=CC(=C1)Br)Cl" | 21 | "2E471FBA68EACE92" |
"7AB78221556D6F21_AC0E62B2321EA74A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(N=C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"FE2074A670AB7459_728A6A77CBB6E282_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=CC(=C(C=C1)Br)F" | 21 | "2E471FBA68EACE92" |
"9AD571B6860E97EA_493BAF73C649E66F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N=CC=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"E127C0F138F79A65_EA4875A51762DFB5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC=C(C(=C1C)OC)C" | 21 | "2E471FBA68EACE92" |
"A66BFF41502564A8_11F702CDBD9BD85E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=CC(=C1)Cl)S2" | 21 | "2E471FBA68EACE92" |
"08FA11070E904A45_4104AAC5F2BDD2BB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCCC2=C1N=CC=C2" | 21 | "2E471FBA68EACE92" |
"D3338868E4555AA2_C5684A9F6153DB94_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(C)CC1=C(C=CC=C1)N2" | 21 | "2E471FBA68EACE92" |
"BE4F88599886FCC0_E96FDA0E040CB029_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NC)C1=CC(=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"DB115E9082627DEF_24633B9527750953_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC=N[N]1CC" | 21 | "2E471FBA68EACE92" |
"33B51C4AC291F9D8_2999491A468934A5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1)OC(C)C" | 21 | "2E471FBA68EACE92" |
"B67268F81701280B_DDC15DEC5AA51813_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CC1=C[N](C)N=C1)CN" | 21 | "2E471FBA68EACE92" |
"67C7EED443070B96_28BB5CB85FB25639_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(OC)C=C1OC" | 21 | "2E471FBA68EACE92" |
"9620295CA2487E00_81829104F78DC329_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N(C)C)N=CC(=C1)Br" | 21 | "2E471FBA68EACE92" |
"3C9003BBCC681C00_7353DB03D5826437_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=C(C=CC=C1)Cl" | 21 | "2E471FBA68EACE92" |
"24FD880E9D0B7A5E_081261C5C5EF96F9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(OC)C=C1)OC" | 21 | "2E471FBA68EACE92" |
"D81F3CA86D6E95FD_562B5A8A7BB5B81D_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1CNCC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"36C4669E13460674_BF3B882B025139AB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OC(C)C)C=CN=C1" | 21 | "2E471FBA68EACE92" |
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