product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"ADC1CB34DC84B5EB_8CAA480913C25746_6006_UN" | "C2(=CC1=NC(=N[N]1C=N2)C3=CC=CC=C3)C4=CC=NC=C4" | 21 | "C74BDFD77A67E657" |
"650AC55039217C08_0B9FA1A8C9ACD5A0_6003_UN" | "O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C3=CC=C(C=C3)C#N" | 21 | "C74FCD882AFD76AC" |
"709D8C9CF51C267A_34BF5BA088346881_6003_UN" | "O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C3=CC=CC=C3[N+]#[C-]" | 21 | "C74FCD882AFD76AC" |
"8E198C7513CF587D_33E8AED2E9795523_6003_UN" | "O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C3=CC=CC=C3C#N" | 21 | "C74FCD882AFD76AC" |
"484718D23AA40B8B_DB680CB677877C5F_6003_UN" | "O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "C74FCD882AFD76AC" |
"E347A3256AB6DF9C_55538954C8AAAB21_6003_UN" | "O(C1=C(C2=C(C=C1)[NH]C=C2)[N](=O)=O)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "C74FCD882AFD76AC" |
"A02BB9C02043D7F6_0B88EB9CE57F29C4_6003_UN" | "O(C1=C(C=CN=C1)C2=CC=CC=C2)C3=CC=C(C=C3)C#N" | 21 | "C75887BC062E8AC8" |
"B34EC66781B9831D_34A81194A4E794E5_6003_UN" | "O(C1=C(C=CN=C1)C2=CC=CC=C2)C3=CC=CC=C3[N+]#[C-]" | 21 | "C75887BC062E8AC8" |
"6048A264CEF44796_33FFE4E6C5AAA947_6003_UN" | "O(C1=C(C=CN=C1)C2=CC=CC=C2)C3=CC=CC=C3C#N" | 21 | "C75887BC062E8AC8" |
"BC78A84F17C34D13_DB7F46825B54803B_6003_UN" | "O(C1=C(C=CN=C1)C2=CC=CC=C2)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "C75887BC062E8AC8" |
"3EF527CB62EBC785_5544C360E4795745_6003_UN" | "O(C1=C(C=CN=C1)C2=CC=CC=C2)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "C75887BC062E8AC8" |
"DFD5D9EB7CE3678B_0BAB629E94F3F85A_6003_UN" | "C[C@@H](OC1=CC=C(C=C1)C#N)C2=CC(=CC=C2)[S](=O)(=O)N" | 21 | "C77B0EBE77A25B56" |
"75B09DA5CD0FDF03_348B9896D56B457B_6003_UN" | "C[C@@H](OC1=CC=CC=C1[N+]#[C-])C2=CC(=CC=C2)[S](=O)(=O)N" | 21 | "C77B0EBE77A25B56" |
"345B0E8F72EBB5DE_33DC6DE4B42678D9_6003_UN" | "C[C@@H](OC1=CC=CC=C1C#N)C2=CC(=CC=C2)[S](=O)(=O)N" | 21 | "C77B0EBE77A25B56" |
"93594473A3758232_DB5CCF802AD851A5_6003_UN" | "C[C@@H](OC1=CC=C(C=C1)[N+]#[C-])C2=CC(=CC=C2)[S](=O)(=O)N" | 21 | "C77B0EBE77A25B56" |
"EC76C15DC985F263_55674A6295F586DB_6003_UN" | "C[C@@H](OC1=CC=CC(=C1)[N+]#[C-])C2=CC(=CC=C2)[S](=O)(=O)N" | 21 | "C77B0EBE77A25B56" |
"4538CAF9356DEE5A_89478B19E8A1D9C0_6006_UN" | "C2(=C1CCCC1=NC(=N2)C3=NC=CC=C3)C4=CC=N[N]4C" | 21 | "C7993F9B1E95CA36" |
"74DC472441F206DC_7B5035055EAC65D9_6006_UN" | "C2(=C1CCCC1=NC(=N2)C3=NC=CC=C3)C4=C[N](C)N=C4" | 21 | "C7993F9B1E95CA36" |
"120CB8BDE9D32C90_BD860F4178414396_6006_UN" | "C2(=C1CCCC1=NC(=N2)C3=NC=CC=C3)C4=CN=CN=C4" | 21 | "C7993F9B1E95CA36" |
"547BC19E150A52DC_C255AB70734C2C53_6006_UN" | "C2(=C1CCCC1=NC(=N2)C3=NC=CC=C3)C4=CC=CC=C4" | 21 | "C7993F9B1E95CA36" |
"0FE322CCD83B0194_8C78A84577307B27_6006_UN" | "C2(=C1CCCC1=NC(=N2)C3=NC=CC=C3)C4=CC=NC=C4" | 21 | "C7993F9B1E95CA36" |
"0D172A105A3F51D4_04D9775EC2684EF6_6003_UN" | "O(C1(CCOCC1)C2=CC=CC=C2)C3=CC=C(C=C3)C#N" | 21 | "C8091B7E2139EDFA" |
"9E8F4DFCF9EBA405_3BF98D5683F0F3D7_6003_UN" | "O(C1(CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3[N+]#[C-]" | 21 | "C8091B7E2139EDFA" |
"A5DE2AA7ED43E967_3CAE7824E2BDCE75_6003_UN" | "O(C1(CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3C#N" | 21 | "C8091B7E2139EDFA" |
"CD5EFEE498E00ED5_D42EDA407C43E709_6003_UN" | "O(C1(CCOCC1)C2=CC=CC=C2)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "C8091B7E2139EDFA" |
"95A88F52853D1E23_5A155FA2C36E3077_6003_UN" | "O(C1(CCOCC1)C2=CC=CC=C2)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "C8091B7E2139EDFA" |
"DEB40E7BDAE5FD01_86A1B2EA5688488E_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2=NC=CS2)C3=CC=N[N]3C" | 21 | "C87F0668A0BC5B78" |
"51CA3B6191F0A2A4_74B60CF6E085F497_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2=NC=CS2)C3=C[N](C)N=C3" | 21 | "C87F0668A0BC5B78" |
"AEB656AA06FF8986_B26036B2C668D2D8_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2=NC=CS2)C3=CN=CN=C3" | 21 | "C87F0668A0BC5B78" |
"060991F41F5396E5_CDB39283CD65BD1D_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2=NC=CS2)C3=CC=CC=C3" | 21 | "C87F0668A0BC5B78" |
"EF6F55F304D5018C_839E91B6C919EA69_6006_UN" | "C1(=NC=C(C=C1)[S](=O)(=O)NC2=NC=CS2)C3=CC=NC=C3" | 21 | "C87F0668A0BC5B78" |
"B1E68099DE728B33_86564C0CD9A9C54E_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CC=N[N]2C)N3CCOCC3" | 21 | "C888F88E2F9DD6B8" |
"68DB03C740E1AE25_7441F2106FA47957_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=C[N](C)N=C2)N3CCOCC3" | 21 | "C888F88E2F9DD6B8" |
"63C16D92BD9904BF_B297C85449495F18_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CN=CN=C2)N3CCOCC3" | 21 | "C888F88E2F9DD6B8" |
"D035935D790CE55D_CD446C65424430DD_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CC=CC=C2)N3CCOCC3" | 21 | "C888F88E2F9DD6B8" |
"4B634C88D8D197DC_83696F50463867A9_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CC=NC=C2)N3CCOCC3" | 21 | "C888F88E2F9DD6B8" |
"20F97DFF9651D7EB_862C59A6C810A67B_6006_DP" | "COC(=O)C1=C(N=C(S1)N2CCNCC2)C3=CC=N[N]3C" | 21 | "C8F2ED243E24B58D" |
"D3C9D0B55766C2BB_743BE7BA7E1D1A62_6006_DP" | "COC(=O)C1=C(N=C(S1)N2CCNCC2)C3=C[N](C)N=C3" | 21 | "C8F2ED243E24B58D" |
"324131650482C8AA_B2EDDDFE58F03C2D_6006_DP" | "COC(=O)C1=C(N=C(S1)N2CCNCC2)C3=CN=CN=C3" | 21 | "C8F2ED243E24B58D" |
"C38BD91C430CFAD8_CD3E79CF53FD53E8_6006_DP" | "COC(=O)C1=C(N=C(S1)N2CCNCC2)C3=CC=CC=C3" | 21 | "C8F2ED243E24B58D" |
"E6716DB0A764DFEA_83137AFA5781049C_6006_DP" | "COC(=O)C1=C(N=C(S1)N2CCNCC2)C3=CC=NC=C3" | 21 | "C8F2ED243E24B58D" |
"EF0EC2C3EC42AF2D_0426BF7257442333_6003_UN" | "O(C1=CC=C(C=C1)[N]2N=NN=C2S)C3=CC=C(C=C3)C#N" | 21 | "C8F6D352B415803F" |
"46805148A839454C_3B06457A16DC9E12_6003_UN" | "O(C1=CC=C(C=C1)[N]2N=NN=C2S)C3=CC=CC=C3[N+]#[C-]" | 21 | "C8F6D352B415803F" |
"05698D3823D76EF7_3C51B0087791A3B0_6003_UN" | "O(C1=CC=C(C=C1)[N]2N=NN=C2S)C3=CC=CC=C3C#N" | 21 | "C8F6D352B415803F" |
"2F4A4CBC84E14F97_D4D1126CE96F8ACC_6003_UN" | "O(C1=CC=C(C=C1)[N]2N=NN=C2S)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "C8F6D352B415803F" |
"BC25BB82A9BC0E47_5AEA978E56425DB2_6003_UN" | "O(C1=CC=C(C=C1)[N]2N=NN=C2S)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "C8F6D352B415803F" |
"F1685328C6489460_057D2C6A96B0C692_6003_UN" | "CC(=O)C1=CC=C(C=C1)C(C)(C)OC2=CC=C(C=C2)C#N" | 21 | "C9AD404A75E1659E" |
"A3CB6911232F918B_3A5DD662D7287BB3_6003_UN" | "CC(=O)C1=CC=C(C=C1)C(C)(C)OC2=CC=CC=C2[N+]#[C-]" | 21 | "C9AD404A75E1659E" |
"1C4D050F9F19EC07_3D0A2310B6654611_6003_UN" | "CC(=O)C1=CC=C(C=C1)C(C)(C)OC2=CC=CC=C2C#N" | 21 | "C9AD404A75E1659E" |
"F93AD5BFD661D8BE_D58A8174289B6F6D_6003_UN" | "CC(=O)C1=CC=C(C=C1)C(C)(C)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "C9AD404A75E1659E" |
"138788C784610D16_5BB1049697B6B813_6003_UN" | "CC(=O)C1=CC=C(C=C1)C(C)(C)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "C9AD404A75E1659E" |
"17EC1CB72FA85F2F_871848C3B8C58142_6006_UN" | "COC(=O)C1=C(C=C(C(=C1)N)C2=CC=N[N]2C)NC(=O)C" | 21 | "C9C6FC414EF192B4" |
"AE1F82FDDF9A6BAF_750FF6DF0EC83D5B_6006_UN" | "COC(=O)C1=C(C=C(C(=C1)N)C2=C[N](C)N=C2)NC(=O)C" | 21 | "C9C6FC414EF192B4" |
"B9FF24C20A10A846_B3D9CC9B28251B14_6006_UN" | "COC(=O)C1=C(C=C(C(=C1)N)C2=CN=CN=C2)NC(=O)C" | 21 | "C9C6FC414EF192B4" |
"C07AAF93E7D50D5B_CC0A68AA232874D1_6006_UN" | "COC(=O)C1=C(C=C(C(=C1)N)C2=CC=CC=C2)NC(=O)C" | 21 | "C9C6FC414EF192B4" |
"6A67B4115DB5F05D_82276B9F275423A5_6006_UN" | "COC(=O)C1=C(C=C(C(=C1)N)C2=CC=NC=C2)NC(=O)C" | 21 | "C9C6FC414EF192B4" |
"49CE3351536719BC_845FDAD3EF7DB6B5_6006_UN" | "CC1=NC3=C(C(=N1)C2=CC=N[N]2C)C(=CS3)C4=CC=CS4" | 21 | "CA816E511949A543" |
"D9A3BD4FE5577A8E_764864CF59700AAC_6006_UN" | "CC1=NC3=C(C(=N1)C2=C[N](C)N=C2)C(=CS3)C4=CC=CS4" | 21 | "CA816E511949A543" |
"1304846C3D3546B9_B09E5E8B7F9D2CE3_6006_UN" | "CC1=NC3=C(C(=N1)C2=CN=CN=C2)C(=CS3)C4=CC=CS4" | 21 | "CA816E511949A543" |
"1DD8899FF4334903_CF4DFABA74904326_6006_UN" | "CC1=NC3=C(C(=N1)C2=CC=CC=C2)C(=CS3)C4=CC=CS4" | 21 | "CA816E511949A543" |
"2A8F136A6A5E61DC_8160F98F70EC1452_6006_UN" | "CC1=NC3=C(C(=N1)C2=CC=NC=C2)C(=CS3)C4=CC=CS4" | 21 | "CA816E511949A543" |
"55C47432F4A1DF57_065601200CA39C46_6003_UN" | "O(C(CC(=O)O)CC1=CC=CC=C1)C2=CC=C(C=C2)C#N" | 21 | "CA866D00EFF23F4A" |
"8C4C7201E28090D6_3976FB284D3B2167_6003_UN" | "O(C(CC(=O)O)CC1=CC=CC=C1)C2=CC=CC=C2[N+]#[C-]" | 21 | "CA866D00EFF23F4A" |
"56C141C6FE67B758_3E210E5A2C761CC5_6003_UN" | "O(C(CC(=O)O)CC1=CC=CC=C1)C2=CC=CC=C2C#N" | 21 | "CA866D00EFF23F4A" |
"B90DEC77646207D0_D6A1AC3EB28835B9_6003_UN" | "O(C(CC(=O)O)CC1=CC=CC=C1)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "CA866D00EFF23F4A" |
"763F499FC6B507D7_589A29DC0DA5E2C7_6003_UN" | "O(C(CC(=O)O)CC1=CC=CC=C1)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "CA866D00EFF23F4A" |
"450E3FC46123019F_85D89F302F3BCE39_6006_UN" | "OC(=O)C1CCN(CC1)C2=NC(=NC=C2)C3=CC=N[N]3C" | 21 | "CB062BB2D90FDDCF" |
"F3727EFF1894A627_77CF212C99367220_6006_UN" | "OC(=O)C1CCN(CC1)C2=NC(=NC=C2)C3=C[N](C)N=C3" | 21 | "CB062BB2D90FDDCF" |
"CD53642C24BC4343_B1191B68BFDB546F_6006_UN" | "OC(=O)C1CCN(CC1)C2=NC(=NC=C2)C3=CN=CN=C3" | 21 | "CB062BB2D90FDDCF" |
"BCCC754CF52728A4_CECABF59B4D63BAA_6006_UN" | "OC(=O)C1CCN(CC1)C2=NC(=NC=C2)C3=CC=CC=C3" | 21 | "CB062BB2D90FDDCF" |
"381A86399600FE04_80E7BC6CB0AA6CDE_6006_UN" | "OC(=O)C1CCN(CC1)C2=NC(=NC=C2)C3=CC=NC=C3" | 21 | "CB062BB2D90FDDCF" |
"712B34614F4AD6D3_07A5AA75015A92C8_6003_UN" | "O(CC[N]1N=CC2=C1N=CNC2=O)C3=CC=C(C=C3)C#N" | 21 | "CB75C655E20B31C4" |
"60A21A554926EDD5_3885507D40C22FE9_6003_UN" | "O(CC[N]1N=CC2=C1N=CNC2=O)C3=CC=CC=C3[N+]#[C-]" | 21 | "CB75C655E20B31C4" |
"9334636608EF3997_3FD2A50F218F124B_6003_UN" | "O(CC[N]1N=CC2=C1N=CNC2=O)C3=CC=CC=C3C#N" | 21 | "CB75C655E20B31C4" |
"FB603909D249D0A0_D752076BBF713B37_6003_UN" | "O(CC[N]1N=CC2=C1N=CNC2=O)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "CB75C655E20B31C4" |
"B128FEF525B8FA1E_59698289005CEC49_6003_UN" | "O(CC[N]1N=CC2=C1N=CNC2=O)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "CB75C655E20B31C4" |
"750269C1065CCFDA_0714E15D58A40B52_6003_UN" | "COC1=C(C=CC(=C1)CC(=O)O)OC2=CC=C(C=C2)C#N" | 21 | "CBC48D7DBBF5A85E" |
"8102FD9BD492AFDB_38341B55193CB673_6003_UN" | "COC1=C(C=CC(=C1)CC(=O)O)OC2=CC=CC=C2[N+]#[C-]" | 21 | "CBC48D7DBBF5A85E" |
"784B46F083063FEA_3F63EE2778718BD1_6003_UN" | "COC1=C(C=CC(=C1)CC(=O)O)OC2=CC=CC=C2C#N" | 21 | "CBC48D7DBBF5A85E" |
"B2B8A53813474837_D7E34C43E68FA2AD_6003_UN" | "COC1=C(C=CC(=C1)CC(=O)O)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "CBC48D7DBBF5A85E" |
"6DE9406B00E6D655_59D8C9A159A275D3_6003_UN" | "COC1=C(C=CC(=C1)CC(=O)O)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "CBC48D7DBBF5A85E" |
"4B21615725031ED7_071850033EA139C4_6003_UN" | "C[N]1N=CN=C1C2=CC=C(C=C2)OC3=CC=C(C=C3)C#N" | 21 | "CBC83C23DDF09AC8" |
"91E838F1B1FE91F4_3838AA0B7F3984E5_6003_UN" | "C[N]1N=CN=C1C2=CC=C(C=C2)OC3=CC=CC=C3[N+]#[C-]" | 21 | "CBC83C23DDF09AC8" |
"4A7DD69DBC3384A6_3F6F5F791E74B947_6003_UN" | "C[N]1N=CN=C1C2=CC=C(C=C2)OC3=CC=CC=C3C#N" | 21 | "CBC83C23DDF09AC8" |
"B76F2D1E03FE3986_D7EFFD1D808A903B_6003_UN" | "C[N]1N=CN=C1C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+]#[C-]" | 21 | "CBC83C23DDF09AC8" |
"E12C8EAC3D4BA88F_59D478FF3FA74745_6003_UN" | "C[N]1N=CN=C1C2=CC=C(C=C2)OC3=CC=CC(=C3)[N+]#[C-]" | 21 | "CBC83C23DDF09AC8" |
"8F89AA5AD9CE2B80_851635C2EE50D753_6006_UN" | "C1(=C(C=CC=C1)C(=O)CN2CCNCC2)C3=CC=N[N]3C" | 21 | "CBC881401864C4A5" |
"664CB4E96C0F104B_77018BDE585D6B4A_6006_UN" | "C1(=C(C=CC=C1)C(=O)CN2CCNCC2)C3=C[N](C)N=C3" | 21 | "CBC881401864C4A5" |
"ABEF5DF706C40666_B1D7B19A7EB04D05_6006_UN" | "C1(=C(C=CC=C1)C(=O)CN2CCNCC2)C3=CN=CN=C3" | 21 | "CBC881401864C4A5" |
"464A8289E7459488_CE0415AB75BD22C0_6006_UN" | "C1(=C(C=CC=C1)C(=O)CN2CCNCC2)C3=CC=CC=C3" | 21 | "CBC881401864C4A5" |
"591A7C7334F2C1F6_8029169E71C175B4_6006_UN" | "C1(=C(C=CC=C1)C(=O)CN2CCNCC2)C3=CC=NC=C3" | 21 | "CBC881401864C4A5" |
"25DF7794C74DC282_A310AB3D435DFD3C_1171_UN" | "COC1=CC(=NC=C1)C3=NC(=C(C2=CC=C(C=C2)F)S3)C" | 21 | "CC309588B16D9A46" |
"0BD5A4B60EE806A3_8545CD8329BC45E5_1171_UN" | "COC1=CC(=NC=C1)C3=NC(=C(CC2=CC=CC=C2)S3)C" | 21 | "CC309588B16D9A46" |
"71A3E567D904A1D2_A2FAEF0F997AD439_1171_UN" | "COC1=CC(=NC=C1)C2=NC(=C(C)S2)CCCC(OC)=O" | 21 | "CC309588B16D9A46" |
"A817245EC85E33A4_11304D51FC9C9D4A_1171_UN" | "COC1=CC(=NC=C1)C3=NC(=C(C2=CC=C(C=C2)C)S3)C" | 21 | "CC309588B16D9A46" |
"E7CA74CC2F37CD65_09DA8B024E4A294F_1171_UN" | "COC1=CC(=NC=C1)C2=NC(=C(C(=O)OCC)S2)CCC" | 21 | "CC309588B16D9A46" |
"6E1DE0F3F943CA5B_8279AF727FD4AA30_6006_UN" | "COC1=C(C=C(C=C1)C2=NOC(=N2)C3=CC=N[N]3C)OC" | 21 | "CCA71BF089E0B9C6" |
"B2D4F03767F66E1C_706E116EC9D91629_6006_UN" | "COC1=C(C=C(C=C1)C2=NOC(=N2)C3=C[N](C)N=C3)OC" | 21 | "CCA71BF089E0B9C6" |
"7B0EAB6C1FB795AF_B6B82B2AEF343066_6006_UN" | "COC1=C(C=C(C=C1)C2=NOC(=N2)C3=CN=CN=C3)OC" | 21 | "CCA71BF089E0B9C6" |
"3B5C293B828D5547_C96B8F1BE4395FA3_6006_UN" | "COC1=C(C=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3)OC" | 21 | "CCA71BF089E0B9C6" |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.