PC-Compounds ::= { { id { id cid 70161311 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { hg, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 4, value -2 } } }, bonds { aid1 { 2, 2, 3, 3, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 16, 18, 19, 25, 14, 15, 17, 21, 26, 24, 26, 24, 30, 27, 30, 56, 30, 66, 67, 12, 13, 16, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 19, 20, 22, 21, 50, 23, 23, 51, 24, 52, 53, 54, 55, 28, 29, 31, 34, 32, 35, 33, 57, 33, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 117583, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 127583, 10, -4 }, { 1403, 10, -3 }, { 74931, 10, -4 }, { 83991, 10, -4 }, { 74815, 10, -4 }, { 83301, 10, -4 }, { 92134, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74931, 10, -4 }, { 4001, 10, -3 }, { 83991, 10, -4 }, { 74584, 10, -4 }, { 65982, 10, -4 }, { 74468, 10, -4 }, { 83417, 10, -4 }, { 57264, 10, -4 }, { 6575, 10, -3 }, { 57149, 10, -4 }, { 66097, 10, -4 }, { 8307, 10, -3 }, { 3135, 10, -3 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 3381, 10, -3 }, { 4001, 10, -3 }, { 4621, 10, -3 }, { 89349, 10, -4 }, { 88634, 10, -4 }, { 51931, 10, -4 }, { 65679, 10, -4 }, { 51744, 10, -4 }, { 72297, 10, -4 }, { 66169, 10, -4 }, { 59898, 10, -4 }, { 79908, 10, -4 }, { 88403, 10, -4 }, { 86232, 10, -4 }, { 97467, 10, -4 }, { 92206, 10, -4 } }, y { { 50892, 10, -4 }, { 71443, 10, -4 }, { 51443, 10, -4 }, { 50892, 10, -4 }, { 96443, 10, -4 }, { 7179, 10, -3 }, { 56235, 10, -4 }, { 41097, 10, -4 }, { 25998, 10, -4 }, { 40897, 10, -4 }, { 86443, 10, -4 }, { 81443, 10, -4 }, { 96443, 10, -4 }, { 86443, 10, -4 }, { 101443, 10, -4 }, { 81443, 10, -4 }, { 101443, 10, -4 }, { 66443, 10, -4 }, { 56443, 10, -4 }, { 71443, 10, -4 }, { 66443, 10, -4 }, { 51443, 10, -4 }, { 56443, 10, -4 }, { 51096, 10, -4 }, { 41443, 10, -4 }, { 66651, 10, -4 }, { 21098, 10, -4 }, { 26198, 10, -4 }, { 11099, 10, -4 }, { 35997, 10, -4 }, { 21299, 10, -4 }, { 62, 10, -2 }, { 11299, 10, -4 }, { 36198, 10, -4 }, { 5999, 10, -4 }, { 80243, 10, -4 }, { 76694, 10, -4 }, { 76694, 10, -4 }, { 95366, 10, -4 }, { 102269, 10, -4 }, { 8752, 10, -3 }, { 80617, 10, -4 }, { 106193, 10, -4 }, { 106193, 10, -4 }, { 80366, 10, -4 }, { 87269, 10, -4 }, { 106812, 10, -4 }, { 104543, 10, -4 }, { 96074, 10, -4 }, { 77643, 10, -4 }, { 45243, 10, -4 }, { 41443, 10, -4 }, { 35243, 10, -4 }, { 41443, 10, -4 }, { 69772, 10, -4 }, { 22836, 10, -4 }, { 24461, 10, -4 }, { 0, 10, 0 }, { 8262, 10, -4 }, { 36126, 10, -4 }, { 42397, 10, -4 }, { 36269, 10, -4 }, { 666, 10, -4 }, { 2837, 10, -4 }, { 11332, 10, -4 }, { 37735, 10, -4 }, { 47096, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 18, 18, 19, 20, 21, 22, 23, 27, 27, 28, 29, 31, 32 }, aid2 { 21, 26, 24, 26, 19, 20, 22, 21, 23, 23, 24, 28, 29, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 63, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB0000000000000000001000000000000000000003C78 81000000000000B1F400001E00100000000D0CE19E0637F6F7C81400A003266364008288293122 A009D8203EEC988D2EA2C4F9DB863C2AEEC01BCAE827B0D0530E20400302000240004080060400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "mercuric;1-(2,6-dimethylphenyl)-2-[6-methoxy-7-[(1-methyl- 4-piperidyl)methoxy]quinazolin-4-yl]guanidine;oxygen(2-)" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,6-dimethylphenyl)-2-[6-methoxy-7-[(1-methyl-4-piperid inyl)methoxy]-4-quinazolinyl]guanidine;mercury(2+);oxygen(2-)" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,6-dimethylphenyl)-2-[6-methoxy-7-[(1-methylpiperidin- 4-yl)methoxy]quinazolin-4-yl]guanidine;mercury(2+);oxygen(2-)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,6-dimethylphenyl)-2-[6-methoxy-7-[(1-methylpiperidin- 4-yl)methoxy]quinazolin-4-yl]guanidine;mercury(2+);oxygen(2-)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,6-dimethylphenyl)-2-[6-methoxy-7-[(1-methylpiperidin- 4-yl)methoxy]quinazolin-4-yl]guanidine;mercury(2+);oxygen(2-)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "mercuric;1-(2,6-dimethylphenyl)-2-[6-methoxy-7-[(1-methyl- 4-piperidyl)methoxy]quinazolin-4-yl]guanidine;oxygen(2-)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H32N6O2.Hg.O/c1-16-6-5-7-17(2)23(16)29-25(26)3 0-24-19-12-21(32-4)22(13-20(19)27-15-28-24)33-14-18-8-10-31(3)11-9-18;;/h5-7,1 2-13,15,18H,8-11,14H2,1-4H3,(H3,26,27,28,29,30);;/q;+2;-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BDQVKXLTOUCPSP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "666.224233" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H32HgN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "665.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=CC=C1)C)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4 )C)N.[O-2].[Hg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=CC=C1)C)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4 )C)N.[O-2].[Hg+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 989, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "666.224233" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }