product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"9D2BD80BCB188C56_B8FBBAF69181F340_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC2=C(N=C1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"86EE5C8045617920_667FB2336829B688_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)C1=CC(=C(C=C1)Br)F" | 21 | "3AB2C7FECB759A98" |
"A2CD77CC9A7E4210_5DCE773765D6B265_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N=CC=C1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"15BE290AFFB0C65B_FEBDADE1B4FD8BBF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C(C(=C1C)OC)C" | 21 | "3AB2C7FECB759A98" |
"938750AE03144C94_0502DA891E048C54_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=CC(=C1)Cl)S2" | 21 | "3AB2C7FECB759A98" |
"63D054AD6D95F4A7_55F17281512286B1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCCC2=C1N=CC=C2" | 21 | "3AB2C7FECB759A98" |
"7C1268778784DE5D_D19D92DBC2CC8F9E_6031_UN" | "CCSC(C(C)C)C(=O)OCC2(C)CC1=C(C=CC=C1)N2" | 21 | "3AB2C7FECB759A98" |
"D503FFA439DF2E36_FD9A024AA793E423_6031_UN" | "CCSC(C(C)C)C(=O)OCC(NC)C1=CC(=CC=C1)F" | 21 | "3AB2C7FECB759A98" |
"7E440BFDE534EAA4_3096E3D184EA5D59_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC=N[N]1CC" | 21 | "3AB2C7FECB759A98" |
"0D95BDAB69AE440E_3D6C915EE51660AF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=C1)OC(C)C" | 21 | "3AB2C7FECB759A98" |
"5CD134A549949286_C93485A8F93A4C19_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC1=C[N](C)N=C1)CN" | 21 | "3AB2C7FECB759A98" |
"FF79D6191419A067_3C4E84FCFC2D0233_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C(OC)C=C1OC" | 21 | "3AB2C7FECB759A98" |
"3C0A5ECE9FC0B07E_9577494054129723_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N(C)C)N=CC(=C1)Br" | 21 | "3AB2C7FECB759A98" |
"5348FFCFEEA6D546_67A60347761D303D_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)C1=C(C=CC=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"FEC3D5CB00BF041E_1CE7B9816670C2F3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(OC)C=C1)OC" | 21 | "3AB2C7FECB759A98" |
"E8788472B2AE83AE_42DE82CED82AEC17_6031_DP" | "CCSC(C(C)C)C(=O)OCC1CNCC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"69E4CF303DD45A65_ABCE506FA1CE6DA1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(OC(C)C)C=CN=C1" | 21 | "3AB2C7FECB759A98" |
"CC9259A22297D60B_5174EC75A548A58A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N=C(C)S1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"D155764C90AA3FD9_C159EA7A7EE5AD83_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C(OC(C)C)N=C1" | 21 | "3AB2C7FECB759A98" |
"14869C81774354F5_744F8CF989EFC430_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C(C)(C)C)C=CC=C1" | 21 | "3AB2C7FECB759A98" |
"458FF290C2F62BFD_50B4795B840A7752_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=NC(=CC=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"E0D2AAB982FD56C2_3EA6005D1FDA4FD7_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(CC)C=CC=C1OC" | 21 | "3AB2C7FECB759A98" |
"42DDC7A4E652241E_736D4714FCBCD904_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=COC2=C1C(CCC2)=O" | 21 | "3AB2C7FECB759A98" |
"A2C06784136CAECE_9DFA84B23C8357FF_6031_UN" | "CCSC(C(C)C)C(=O)OCC3CN1CC2CC1(C2)CO3" | 21 | "3AB2C7FECB759A98" |
"3D342F517869FF79_B0081C225D742253_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"A29E81002276763F_47E547E7FD271E99_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C=C1)C#CCF" | 21 | "3AB2C7FECB759A98" |
"54FF9B68F8B8DEB4_CAE01B6FDF470047_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N=CC(=C1)C(C)C)Cl" | 21 | "3AB2C7FECB759A98" |
"31FCB35DF3897C8A_CB3B88DFB0C72B13_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)C1=CC(=C(C=C1)Cl)F" | 21 | "3AB2C7FECB759A98" |
"2F344DD8CA9817B4_D90C28DD95B900DD_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C2C=CC(=N[N]12)Cl" | 21 | "3AB2C7FECB759A98" |
"30F5EBE3F625F5AE_7EBBC4E126E38E9A_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H]1NCC[C@@H](C(C)(C)C)C1" | 21 | "3AB2C7FECB759A98" |
"7ADE934DAB44CEC5_646F75B72FBC97CA_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC=C(C)C=C1" | 21 | "3AB2C7FECB759A98" |
"06399090A7CFF670_448DD9C43F9E0C25_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N)C1=CC=C(C=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"B800DD1D601A5E7A_BD7D68B37822DCEE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=CC=C1)OC(F)F" | 21 | "3AB2C7FECB759A98" |
"C0B323A46ECF78BC_3B055A25AE971A86_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(OC(=C1)C)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"0BBB2346020BB9A5_383A56E492783597_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@]1(C)COC[C@H]2CCCN12" | 21 | "3AB2C7FECB759A98" |
"442B4BC05FBABFC7_2B56A21ABF116B7F_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C1=CC(=CC(=C1)C)C)N" | 21 | "3AB2C7FECB759A98" |
"2C70F2AF073359A6_A60AA5CF3DAF39DC_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC(OC(C)C)CC1" | 21 | "3AB2C7FECB759A98" |
"F2DDC15C34C1E8A6_36C3D9548FE9FA83_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=C(OC)C=C1)OC" | 21 | "3AB2C7FECB759A98" |
"B38705E4BCA630F2_2C8C8EC9BA505AF1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=CC=N1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"1CB696A5D29224E7_A18F858BCB6E781A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC(=C1)N=[N]#N)F" | 21 | "3AB2C7FECB759A98" |
"EBCAF332315032DA_B1681ECFA551CD53_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCNC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"C7BFA37839C9F20A_C81938CF7A2F88EE_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCCC2" | 21 | "49DD8CBBE8A4AED6" |
"83BE1D7A06DF2DDF_FC53972FB257AEE0_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCOCCCC" | 21 | "49DD8CBBE8A4AED6" |
"454E7237832A500A_AC341A8B2344C210_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(OC)=O)C" | 21 | "49DD8CBBE8A4AED6" |
"0B17BB216458539A_4ED02D0EB115BC79_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=CSC=C2" | 21 | "49DD8CBBE8A4AED6" |
"E805502420388027_22A1BAB236172421_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CCCC2" | 21 | "49DD8CBBE8A4AED6" |
"95C771F6415AD687_EC46ABA7C9F8414E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCN2C" | 21 | "49DD8CBBE8A4AED6" |
"442E0B97AD406135_E2E179BEA735AE97_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCOCC2" | 21 | "49DD8CBBE8A4AED6" |
"CFAA59185029E1C3_7FA931BC3385B836_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)[NH]C=N2" | 21 | "49DD8CBBE8A4AED6" |
"1426AFB56564B236_FB95C4AC0A947CDF_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C(OC)=O)N" | 21 | "49DD8CBBE8A4AED6" |
"CB81C3246CF6B33C_858DCB5B3CB15EC5_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCNCC2" | 21 | "49DD8CBBE8A4AED6" |
"8C7DE57C44026F3D_64D07541BF75F692_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCOC2" | 21 | "49DD8CBBE8A4AED6" |
"341176F322031300_7388FCF02CDBB058_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[N]2C=NC=N2" | 21 | "49DD8CBBE8A4AED6" |
"32E3011309B4A6F7_7203AE8AD473AA5D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC[N]2C=CC=N2" | 21 | "49DD8CBBE8A4AED6" |
"014B7E47B0FF4D04_9DD5A8524B3D04A8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(OCC)=O" | 21 | "49DD8CBBE8A4AED6" |
"CF9F1F15617BCEF5_42D8F8EF793E4225_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(N(C)C)=O" | 21 | "49DD8CBBE8A4AED6" |
"C1F1E47E42CCE19F_B07C41980C2EBA2B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CN=C(C)S2" | 21 | "49DD8CBBE8A4AED6" |
"D93C504B68B293F3_D59D2C78803A7EA7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(NCC)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"F94C9CBD41FEFB1D_3D20E87A9FDB6A19_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCOC(C)C" | 21 | "49DD8CBBE8A4AED6" |
"AF43000AFD3504F4_1A129A464386524B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=C(C)N=CS2" | 21 | "49DD8CBBE8A4AED6" |
"5AED5CC554287D50_56E2915E9B838EB8_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NC(=NO2)C" | 21 | "49DD8CBBE8A4AED6" |
"1C0A06AACDCE5C89_30E59B370F509234_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NN=C(C)O2" | 21 | "49DD8CBBE8A4AED6" |
"0711A636CABBDC27_691EB1733DFA24CB_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"4818A17E27B9101A_B42B6FD2F4E7B74D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCSCCN" | 21 | "49DD8CBBE8A4AED6" |
"535F5D0F40ABCB54_6B2BD8B5F4D51530_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC=C(C)S2" | 21 | "49DD8CBBE8A4AED6" |
"E4D6528FD81EC36F_E26F5459C822D488_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2CCCN2C" | 21 | "49DD8CBBE8A4AED6" |
"212B125D0701922C_1C710582EDD19E23_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCNC(N)=O" | 21 | "49DD8CBBE8A4AED6" |
"E549344C15899DF8_271D3527D1D782D5_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNCCOC" | 21 | "49DD8CBBE8A4AED6" |
"0C9FF4A64FDDF860_3B5DF057532E2F32_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCN(C)CC#C" | 21 | "49DD8CBBE8A4AED6" |
"3C180B8975D284E6_C7F3C0E70ECEC2AC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(N)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"8810D1CA478572FC_5C7618E51879DB2A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCSC(C)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"AF7D082750BA01C0_406866C34861A56A_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=NON=C2C" | 21 | "49DD8CBBE8A4AED6" |
"3E0099610DDD3157_41D3F64B0ED3BD49_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCNC2CC2" | 21 | "49DD8CBBE8A4AED6" |
"E5FB29383DA43C55_AC450A1DE8971410_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=C[NH]N=N2" | 21 | "49DD8CBBE8A4AED6" |
"776A4E539680FAAB_510194429F294162_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CCC)(C)N" | 21 | "49DD8CBBE8A4AED6" |
"30BC641CFA4FA2CC_F3AB653C4EC966C1_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2=CC(=CS2)Br" | 21 | "49DD8CBBE8A4AED6" |
"C744DAB8C348F272_75A587291D25819D_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCOCC" | 21 | "49DD8CBBE8A4AED6" |
"83328979C5EC9261_1C2850C8402BFF51_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(COC)N" | 21 | "49DD8CBBE8A4AED6" |
"41EB6BBD98C1F137_81BF6DC10122EF9B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CC)CN" | 21 | "49DD8CBBE8A4AED6" |
"58E4AD19CA4801C1_FA843699B4E30D9C_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCSCC2" | 21 | "49DD8CBBE8A4AED6" |
"9855AD4BE927D629_2F6ACE22F52B97BC_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(CC)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"28FC56FDB21C3B80_D9519287D4948E41_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C)(C)CN" | 21 | "49DD8CBBE8A4AED6" |
"C1CDB3C6C7963BB3_42789465241FF13E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OC[C@H]2C=C[C@@H](N)C2" | 21 | "49DD8CBBE8A4AED6" |
"D4EF3A90D6A79057_D60D3BEA997EC780_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(NC)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"E12E5A6FABD47EA3_6274272F4A391C02_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2CCCO2" | 21 | "49DD8CBBE8A4AED6" |
"BD3358770EA37DCD_68FE129AE75B67F7_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(N(C)C)(C)C" | 21 | "49DD8CBBE8A4AED6" |
"E2C4701584C7BEB3_4E59EADD5C0B3076_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CC)COC2" | 21 | "49DD8CBBE8A4AED6" |
"AE16AFFCBD472A9F_0F777878F643A6B2_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CNCCO2" | 21 | "49DD8CBBE8A4AED6" |
"40AC03123526196D_017DBD4100948E3F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC2=C[NH]N=C2" | 21 | "49DD8CBBE8A4AED6" |
"98F97B01D7AE5201_F4C44EFC52F121DC_6031_DP" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2NCCNC2" | 21 | "49DD8CBBE8A4AED6" |
"172C7E6E599FB35B_54F70FCA94E16B93_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCCCCCCl" | 21 | "49DD8CBBE8A4AED6" |
"0EA995669DA2CA1E_08F476ABA3064512_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(C)(N)C2CC2" | 21 | "49DD8CBBE8A4AED6" |
"2754F56637B8AE2E_749DCBA46862421F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNCC2CC2" | 21 | "49DD8CBBE8A4AED6" |
"BA2640052DB168A4_1DB2A0AE8110452B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCNC(OC)=O" | 21 | "49DD8CBBE8A4AED6" |
"4862ACDD81006601_CACA14FF1376E25E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C(C)C)N" | 21 | "49DD8CBBE8A4AED6" |
"9206F2286CDEABDB_B3777EDAE6BA530B_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCCC(C(C)C)=O" | 21 | "49DD8CBBE8A4AED6" |
"F4F2BF85AD47B602_4287CC2047D1AD93_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(CN)COC2" | 21 | "49DD8CBBE8A4AED6" |
"6BD6EC8389234F00_F5D3CA0BFF197051_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2(C)CCCO2" | 21 | "49DD8CBBE8A4AED6" |
"80E2DD0BDEBBB286_F3793063CCACBD3E_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC2CCCCS2" | 21 | "49DD8CBBE8A4AED6" |
"38A67ADEC31C1DC1_0C14B8040ACB530F_6031_UN" | "CC(C)C(SC1=CC=CC=C1)C(=O)OCC(CCSC)N" | 21 | "49DD8CBBE8A4AED6" |
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