product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"97ED680EEF2D0F84_433B527E53A21C2F_1171_UN" | "COC1=C(SC(=N1)C2=NC(=C(C(=O)OCC)S2)CCC)C" | 21 | "86D14CF4AC85AF26" |
"732B7B8FE54DD5EF_C9CF3C8AF8758ED8_6006_UN" | "OC(=O)C1CCCN1C(=O)C2=CC=C(S2)C3=CC=N[N]3C" | 21 | "871188080E419D2E" |
"084F3DB5C19754C6_3BD882964E7832C1_6006_UN" | "OC(=O)C1CCCN1C(=O)C2=CC=C(S2)C3=C[N](C)N=C3" | 21 | "871188080E419D2E" |
"96FCB2FA23645285_FD0EB8D26895148E_6006_UN" | "OC(=O)C1CCCN1C(=O)C2=CC=C(S2)C3=CN=CN=C3" | 21 | "871188080E419D2E" |
"5373B9EBF37532E1_82DD1CE363987B4B_6006_UN" | "OC(=O)C1CCCN1C(=O)C2=CC=C(S2)C3=CC=CC=C3" | 21 | "871188080E419D2E" |
"FAFAC5BADB480DAF_CCF01FD667E42C3F_6006_UN" | "OC(=O)C1CCCN1C(=O)C2=CC=C(S2)C3=CC=NC=C3" | 21 | "871188080E419D2E" |
"DA24C3B7A8FCEB96_4BEC31120B54863E_6003_UN" | "COC1=C(C=CC(=C1)CN(C)C)OC2=CC=C(C=C2)C#N" | 21 | "873C5D32E8052532" |
"C83AE4FA461A3749_74CCCB1A4ACC3B1F_6003_UN" | "COC1=C(C=CC(=C1)CN(C)C)OC2=CC=CC=C2[N+]#[C-]" | 21 | "873C5D32E8052532" |
"1C962B0FD9AA9246_739B3E682B8106BD_6003_UN" | "COC1=C(C=CC(=C1)CN(C)C)OC2=CC=CC=C2C#N" | 21 | "873C5D32E8052532" |
"78A7231AEE55E323_9B1B9C0CB57F2FC1_6003_UN" | "COC1=C(C=CC(=C1)CN(C)C)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "873C5D32E8052532" |
"E5C2A548951BAB0D_152019EE0A52F8BF_6003_UN" | "COC1=C(C=CC(=C1)CN(C)C)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "873C5D32E8052532" |
"492D25AB9120700A_C6C77AFFF12A6216_6006_UN" | "FC1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C3=CC=N[N]3C" | 21 | "8819CE7D071E71E0" |
"535141ED9FA47C15_34D0C4E34727DE0F_6006_UN" | "FC1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C3=C[N](C)N=C3" | 21 | "8819CE7D071E71E0" |
"FDEB421EF58B201E_F206FEA761CAF840_6006_UN" | "FC1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C3=CN=CN=C3" | 21 | "8819CE7D071E71E0" |
"FF2B86A164F8619F_8DD55A966AC79785_6006_UN" | "FC1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C3=CC=CC=C3" | 21 | "8819CE7D071E71E0" |
"B9362000CFD1D47A_C3F859A36EBBC0F1_6006_UN" | "FC1=CC=C(C=C1)C(=O)C2=C(C=CC=C2)C3=CC=NC=C3" | 21 | "8819CE7D071E71E0" |
"88923B2A18357CE0_C70C5210B9C3DECA_6006_UN" | "FC1=C(C=C(C=C1)C2=CC=N[N]2C)C(=O)N3CCNCC3" | 21 | "89D2E6924FF7CD3C" |
"304AFCB065E859E4_351BEC0C0FCE62D3_6006_UN" | "FC1=C(C=C(C=C1)C2=C[N](C)N=C2)C(=O)N3CCNCC3" | 21 | "89D2E6924FF7CD3C" |
"D6F3FF81D140477D_F3CDD6482923449C_6006_UN" | "FC1=C(C=C(C=C1)C2=CN=CN=C2)C(=O)N3CCNCC3" | 21 | "89D2E6924FF7CD3C" |
"4EDB422698B3DC2C_8C1E7279222E2B59_6006_UN" | "FC1=C(C=C(C=C1)C2=CC=CC=C2)C(=O)N3CCNCC3" | 21 | "89D2E6924FF7CD3C" |
"0A82CA73ACC9D4F1_C233714C26527C2D_6006_UN" | "FC1=C(C=C(C=C1)C2=CC=NC=C2)C(=O)N3CCNCC3" | 21 | "89D2E6924FF7CD3C" |
"3D554B40221B38C1_C4BE497E06DC4A09_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=NC=C3)C4=CC=N[N]4C" | 21 | "8A60FDFCF0E859FF" |
"816A80F7802335DD_36A9F762B0D1F610_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=NC=C3)C4=C[N](C)N=C4" | 21 | "8A60FDFCF0E859FF" |
"E51069FF64F28BED_F07FCD26963CD05F_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=NC=C3)C4=CN=CN=C4" | 21 | "8A60FDFCF0E859FF" |
"78F49FB983ABB49E_8FAC69179D31BF9A_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=NC=C3)C4=CC=CC=C4" | 21 | "8A60FDFCF0E859FF" |
"FE6A34E1D65E6C7D_C1816A22994DE8EE_6006_DP" | "N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=NC=C3)C4=CC=NC=C4" | 21 | "8A60FDFCF0E859FF" |
"7B5F8B5E26934D54_C45C247204063F14_6006_UN" | "FC(F)(F)OC1=CC2=C(C=C1)C(=CC=N2)C3=CC=N[N]3C" | 21 | "8A8290F0F2322CE2" |
"5DF058F25ED60CAC_364B9A6EB20B830D_6006_UN" | "FC(F)(F)OC1=CC2=C(C=C1)C(=CC=N2)C3=C[N](C)N=C3" | 21 | "8A8290F0F2322CE2" |
"157DA00269FC08EA_F09DA02A94E6A542_6006_UN" | "FC(F)(F)OC1=CC2=C(C=C1)C(=CC=N2)C3=CN=CN=C3" | 21 | "8A8290F0F2322CE2" |
"52B41E785DD69149_8F4E041B9FEBCA87_6006_UN" | "FC(F)(F)OC1=CC2=C(C=C1)C(=CC=N2)C3=CC=CC=C3" | 21 | "8A8290F0F2322CE2" |
"CF37A7C6C129A7D0_C163072E9B979DF3_6006_UN" | "FC(F)(F)OC1=CC2=C(C=C1)C(=CC=N2)C3=CC=NC=C3" | 21 | "8A8290F0F2322CE2" |
"C12B1FC9A419CF0D_C452B75351E8D7F8_6006_UN" | "OC(=O)C=CC1=CC(=C(C=C1)C2=CC=N[N]2C)C(F)(F)F" | 21 | "8A8C03D1A7DCC40E" |
"C052A1BFBAD09477_3645094FE7E56BE1_6006_UN" | "OC(=O)C=CC1=CC(=C(C=C1)C2=C[N](C)N=C2)C(F)(F)F" | 21 | "8A8C03D1A7DCC40E" |
"A7D60EFF8B2D8E4A_F093330BC1084DAE_6006_UN" | "OC(=O)C=CC1=CC(=C(C=C1)C2=CN=CN=C2)C(F)(F)F" | 21 | "8A8C03D1A7DCC40E" |
"D6DC58C5F78A4483_8F40973ACA05226B_6006_UN" | "OC(=O)C=CC1=CC(=C(C=C1)C2=CC=CC=C2)C(F)(F)F" | 21 | "8A8C03D1A7DCC40E" |
"AB7B02385456652B_C16D940FCE79751F_6006_UN" | "OC(=O)C=CC1=CC(=C(C=C1)C2=CC=NC=C2)C(F)(F)F" | 21 | "8A8C03D1A7DCC40E" |
"3F5214F60E9A5954_46788386C84C9B3E_6003_UN" | "CC1=NC3=C(C(=C1)OC2=CC=C(C=C2)C#N)C=CC=C3F" | 21 | "8AA8EFA62B1D3832" |
"2D002C94BBBE1DDE_7958798E89D4261F_6003_UN" | "CC1=NC3=C(C(=C1)OC2=CC=CC=C2[N+]#[C-])C=CC=C3F" | 21 | "8AA8EFA62B1D3832" |
"E767349F204E0800_7E0F8CFCE8991BBD_6003_UN" | "CC1=NC3=C(C(=C1)OC2=CC=CC=C2C#N)C=CC=C3F" | 21 | "8AA8EFA62B1D3832" |
"74ACE16D6E0DE1D1_968F2E98766732C1_6003_UN" | "CC1=NC3=C(C(=C1)OC2=CC=C(C=C2)[N+]#[C-])C=CC=C3F" | 21 | "8AA8EFA62B1D3832" |
"359EFAE94C9B6D85_18B4AB7AC94AE5BF_6003_UN" | "CC1=NC3=C(C(=C1)OC2=CC=CC(=C2)[N+]#[C-])C=CC=C3F" | 21 | "8AA8EFA62B1D3832" |
"5518CD865F7EF67F_C5D10E25AB59C861_6006_DP" | "N1CC2(C1)CCN(CC2)C3=NC(=NC=C3)C4=CC=N[N]4C" | 21 | "8B0FBAA75D6DDB97" |
"F43F6198D0126B93_37C6B0391D547478_6006_DP" | "N1CC2(C1)CCN(CC2)C3=NC(=NC=C3)C4=C[N](C)N=C4" | 21 | "8B0FBAA75D6DDB97" |
"F17D54DFF5D0A48F_F1108A7D3BB95237_6006_DP" | "N1CC2(C1)CCN(CC2)C3=NC(=NC=C3)C4=CN=CN=C4" | 21 | "8B0FBAA75D6DDB97" |
"A8672D1DDAC19023_8EC32E4C30B43DF2_6006_DP" | "N1CC2(C1)CCN(CC2)C3=NC(=NC=C3)C4=CC=CC=C4" | 21 | "8B0FBAA75D6DDB97" |
"1EDCFDBB20587376_C0EE2D7934C86A86_6006_DP" | "N1CC2(C1)CCN(CC2)C3=NC(=NC=C3)C4=CC=NC=C4" | 21 | "8B0FBAA75D6DDB97" |
"C69CE58E318E81CE_47C29B96B762FDB3_6003_UN" | "O(C2=C(C=C1C(C(NC1=C2)=O)=O)F)C3=CC=C(C=C3)C#N" | 21 | "8B12F7B654335EBF" |
"618D19FECB63E51A_78E2619EF6FA4092_6003_UN" | "O(C2=C(C=C1C(C(NC1=C2)=O)=O)F)C3=CC=CC=C3[N+]#[C-]" | 21 | "8B12F7B654335EBF" |
"4FAB74E72EBDB69E_7FB594EC97B77D30_6003_UN" | "O(C2=C(C=C1C(C(NC1=C2)=O)=O)F)C3=CC=CC=C3C#N" | 21 | "8B12F7B654335EBF" |
"1799CC4DA820BCB3_973536880949544C_6003_UN" | "O(C2=C(C=C1C(C(NC1=C2)=O)=O)F)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "8B12F7B654335EBF" |
"2C5520BB4150A616_190EB36AB6648332_6003_UN" | "O(C2=C(C=C1C(C(NC1=C2)=O)=O)F)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "8B12F7B654335EBF" |
"EB1E9500A25C9E71_4731149CCD24F5A2_6003_UN" | "CC3(C)CCC1=C(C=CC=C1OC2=CC=C(C=C2)C#N)O3" | 21 | "8BE178BC2E7556AE" |
"4CAB9A3D1A553F10_7811EE948CBC4883_6003_UN" | "CC3(C)CCC1=C(C=CC=C1OC2=CC=CC=C2[N+]#[C-])O3" | 21 | "8BE178BC2E7556AE" |
"FE9468CA832CA3D5_7F461BE6EDF17521_6003_UN" | "CC3(C)CCC1=C(C=CC=C1OC2=CC=CC=C2C#N)O3" | 21 | "8BE178BC2E7556AE" |
"CD7DB45DDAEE6CE2_97C6B982730F5C5D_6003_UN" | "CC3(C)CCC1=C(C=CC=C1OC2=CC=C(C=C2)[N+]#[C-])O3" | 21 | "8BE178BC2E7556AE" |
"B827BEFA652FDF6E_19FD3C60CC228B23_6003_UN" | "CC3(C)CCC1=C(C=CC=C1OC2=CC=CC(=C2)[N+]#[C-])O3" | 21 | "8BE178BC2E7556AE" |
"64879F829768902B_C538B22AD80DC2A4_6006_UN" | "NC1=C(C=N[NH]1)[S](=O)(=O)C2=CC=C(C=C2)C3=CC=N[N]3C" | 21 | "8BE606A82E39D152" |
"1CB66B778EA91911_372F0C366E007EBD_6006_UN" | "NC1=C(C=N[NH]1)[S](=O)(=O)C2=CC=C(C=C2)C3=C[N](C)N=C3" | 21 | "8BE606A82E39D152" |
"8D71556E94180648_F1F9367248ED58F2_6006_UN" | "NC1=C(C=N[NH]1)[S](=O)(=O)C2=CC=C(C=C2)C3=CN=CN=C3" | 21 | "8BE606A82E39D152" |
"8A276764AABE81BF_8E2A924343E03737_6006_UN" | "NC1=C(C=N[NH]1)[S](=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3" | 21 | "8BE606A82E39D152" |
"06757400DEBC0DD3_C0079176479C6043_6006_UN" | "NC1=C(C=N[NH]1)[S](=O)(=O)C2=CC=C(C=C2)C3=CC=NC=C3" | 21 | "8BE606A82E39D152" |
"328FEF8DD31F6674_E4DC56F93E57880E_1171_DP" | "CC(N1CCNCC1)C3=NC(=C(C2=CC=C(C=C2)F)S3)C" | 21 | "8BFC684CCC67EF74" |
"27A4D62D8A8C7308_C289304754B630D7_1171_DP" | "CC(N1CCNCC1)C3=NC(=C(CC2=CC=CC=C2)S3)C" | 21 | "8BFC684CCC67EF74" |
"3702EEB448E22EFD_E53612CBE470A10B_1171_DP" | "CC(N1CCNCC1)C2=NC(=C(C)S2)CCCC(OC)=O" | 21 | "8BFC684CCC67EF74" |
"5AE2595F851ABF8F_56FCB0958196E878_1171_DP" | "CC(N1CCNCC1)C3=NC(=C(C2=CC=C(C=C2)C)S3)C" | 21 | "8BFC684CCC67EF74" |
"3E6CD24CEE37611F_4E1676C633405C7D_1171_DP" | "CC(N1CCNCC1)C2=NC(=C(C(=O)OCC)S2)CCC" | 21 | "8BFC684CCC67EF74" |
"5BE4ED68AED935C4_4089096646114160_6003_UN" | "OC(=O)C1=CC3=C(C(=C1)OC2=CC=C(C=C2)C#N)C=CS3" | 21 | "8C596546A540E26C" |
"0AD4A1024BC394ED_7FA9F36E0789FC41_6003_UN" | "OC(=O)C1=CC3=C(C(=C1)OC2=CC=CC=C2[N+]#[C-])C=CS3" | 21 | "8C596546A540E26C" |
"63BCF4DD152AA802_78FE061C66C4C1E3_6003_UN" | "OC(=O)C1=CC3=C(C(=C1)OC2=CC=CC=C2C#N)C=CS3" | 21 | "8C596546A540E26C" |
"EDB39D411D340308_907EA478F83AE89F_6003_UN" | "OC(=O)C1=CC3=C(C(=C1)OC2=CC=C(C=C2)[N+]#[C-])C=CS3" | 21 | "8C596546A540E26C" |
"A412BCB422F324B4_1E45219A47173FE1_6003_UN" | "OC(=O)C1=CC3=C(C(=C1)OC2=CC=CC(=C2)[N+]#[C-])C=CS3" | 21 | "8C596546A540E26C" |
"AD0B2F7F6E0A936A_C2B9341A46414C79_6006_UN" | "C1(=CC(=CC=C1)C(=O)C=C2NC(=O)CS2)C3=CC=N[N]3C" | 21 | "8C678098B0755F8F" |
"44BBAE9531995C68_30AE8A06F04CF060_6006_UN" | "C1(=CC(=CC=C1)C(=O)C=C2NC(=O)CS2)C3=C[N](C)N=C3" | 21 | "8C678098B0755F8F" |
"1F9055ECD1E133BC_F678B042D6A1D62F_6006_UN" | "C1(=CC(=CC=C1)C(=O)C=C2NC(=O)CS2)C3=CN=CN=C3" | 21 | "8C678098B0755F8F" |
"44D965034622AB76_89AB1473DDACB9EA_6006_UN" | "C1(=CC(=CC=C1)C(=O)C=C2NC(=O)CS2)C3=CC=CC=C3" | 21 | "8C678098B0755F8F" |
"D27885ECD9E40752_C7861746D9D0EE9E_6006_UN" | "C1(=CC(=CC=C1)C(=O)C=C2NC(=O)CS2)C3=CC=NC=C3" | 21 | "8C678098B0755F8F" |
"1C22B9291E066180_C25447140BFD2A08_6006_UN" | "CCOC(=O)C1=C(N=C(C=C1)C2=CC=N[N]2C)NCC#C" | 21 | "8C8AF396FDC939FE" |
"3EA63E1901B591BF_3043F908BDF09611_6006_UN" | "CCOC(=O)C1=C(N=C(C=C1)C2=C[N](C)N=C2)NCC#C" | 21 | "8C8AF396FDC939FE" |
"2CBEB3F0E32873D7_F695C34C9B1DB05E_6006_UN" | "CCOC(=O)C1=C(N=C(C=C1)C2=CN=CN=C2)NCC#C" | 21 | "8C8AF396FDC939FE" |
"B4CEBD5E6A3B579D_8946677D9010DF9B_6006_UN" | "CCOC(=O)C1=C(N=C(C=C1)C2=CC=CC=C2)NCC#C" | 21 | "8C8AF396FDC939FE" |
"667ED4712BB21292_C76B6448946C88EF_6006_UN" | "CCOC(=O)C1=C(N=C(C=C1)C2=CC=NC=C2)NCC#C" | 21 | "8C8AF396FDC939FE" |
"FA2B3724AA1A1E2F_41BB876950BA8B5A_6003_UN" | "COC(=O)C1=C(C=C(C=C1)OC2=CC=C(C=C2)C#N)OC" | 21 | "8D6BEB49B3EB2856" |
"8504B0FCB6D3CC01_7E9B7D611122367B_6003_UN" | "COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2[N+]#[C-])OC" | 21 | "8D6BEB49B3EB2856" |
"C56EDCD4640A80E7_79CC8813706F0BD9_6003_UN" | "COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2C#N)OC" | 21 | "8D6BEB49B3EB2856" |
"DC8E3A1775E7A0FB_914C2A77EE9122A5_6003_UN" | "COC(=O)C1=C(C=C(C=C1)OC2=CC=C(C=C2)[N+]#[C-])OC" | 21 | "8D6BEB49B3EB2856" |
"EE6B8480DC9E62FE_1F77AF9551BCF5DB_6003_UN" | "COC(=O)C1=C(C=C(C=C1)OC2=CC=CC(=C2)[N+]#[C-])OC" | 21 | "8D6BEB49B3EB2856" |
"F962DC38BB74F85B_C353791E8D99D4B5_6006_UN" | "OC(=O)C1=C(C=NC(=N1)C2=CC=CC=C2)C3=CC=N[N]3C" | 21 | "8D8DCD9C7BADC743" |
"9B95A0A810A90B78_3144C7023B9468AC_6006_UN" | "OC(=O)C1=C(C=NC(=N1)C2=CC=CC=C2)C3=C[N](C)N=C3" | 21 | "8D8DCD9C7BADC743" |
"45B5358CFFC881C8_F792FD461D794EE3_6006_UN" | "OC(=O)C1=C(C=NC(=N1)C2=CC=CC=C2)C3=CN=CN=C3" | 21 | "8D8DCD9C7BADC743" |
"FD59B1520A16D4FB_8841597716742126_6006_UN" | "OC(=O)C1=C(C=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3" | 21 | "8D8DCD9C7BADC743" |
"DAE65AB29F8B8D63_C66C5A4212087652_6006_UN" | "OC(=O)C1=C(C=NC(=N1)C2=CC=CC=C2)C3=CC=NC=C3" | 21 | "8D8DCD9C7BADC743" |
"ABC64D24F213BA1D_42F1F83F9682C8F8_6003_DP" | "N2CCC(OC1=CC=C(C=C1)C#N)CC2C3=CC=CC=C3" | 21 | "8E21941F75D36BF4" |
"0CB77876DC837BF9_7DD10237D71A75D9_6003_DP" | "N2CCC(OC1=CC=CC=C1[N+]#[C-])CC2C3=CC=CC=C3" | 21 | "8E21941F75D36BF4" |
"A790AA99F044F964_7A86F745B657487B_6003_DP" | "N2CCC(OC1=CC=CC=C1C#N)CC2C3=CC=CC=C3" | 21 | "8E21941F75D36BF4" |
"4E12D90BBC12C690_9206552128A96107_6003_DP" | "N2CCC(OC1=CC=C(C=C1)[N+]#[C-])CC2C3=CC=CC=C3" | 21 | "8E21941F75D36BF4" |
"F16413E0B5E981AB_1C3DD0C39784B679_6003_DP" | "N2CCC(OC1=CC=CC(=C1)[N+]#[C-])CC2C3=CC=CC=C3" | 21 | "8E21941F75D36BF4" |
"A732EC5EEC36F902_427598F6439D4DD7_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)F)CCl)OC2=CC=C(C=C2)C#N" | 21 | "8EA5F4D6A0CCEEDB" |
"8BD641C36F7D8C88_7D5562FE0205F0F6_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)F)CCl)OC2=CC=CC=C2[N+]#[C-]" | 21 | "8EA5F4D6A0CCEEDB" |
"A6DD53BA35FAF756_7A02978C6348CD54_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)F)CCl)OC2=CC=CC=C2C#N" | 21 | "8EA5F4D6A0CCEEDB" |
"3893CE9FD246D394_928235E8FDB6E428_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)F)CCl)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "8EA5F4D6A0CCEEDB" |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.