PC-Compounds ::= { { id { id cid 15944878 }, 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 }, element { o, o, o, o, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 14, 21, 8, 8, 11, 13, 14, 13, 16, 19, 21, 39, 25, 10, 11, 28, 29, 12, 30, 31, 32, 33, 13, 34, 35, 15, 16, 17, 18, 19, 36, 20, 37, 20, 38, 22, 23, 24, 25, 40, 26, 41, 27, 27, 42, 43 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 89942, 10, -4 }, { 45923, 10, -4 }, { 20116, 10, -4 }, { 37436, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 54641, 10, -4 }, { 28757, 10, -4 }, { 116602, 10, -4 }, { 116602, 10, -4 }, { 107542, 10, -4 }, { 107542, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72342, 10, -4 }, { 72342, 10, -4 }, { 63282, 10, -4 }, { 63282, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 122711, 10, -4 }, { 118693, 10, -4 }, { 118693, 10, -4 }, { 122711, 10, -4 }, { 111478, 10, -4 }, { 103496, 10, -4 }, { 103496, 10, -4 }, { 111478, 10, -4 }, { 72414, 10, -4 }, { 72414, 10, -4 }, { 57924, 10, -4 }, { 54665, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 } }, y { { 4986, 10, -4 }, { -19739, 10, -4 }, { 25361, 10, -4 }, { 25294, 10, -4 }, { -10014, 10, -4 }, { -25014, 10, -4 }, { -4773, 10, -4 }, { 20327, 10, -4 }, { -9806, 10, -4 }, { -20222, 10, -4 }, { -4667, 10, -4 }, { -25361, 10, -4 }, { -20014, 10, -4 }, { -5014, 10, -4 }, { -10014, 10, -4 }, { -20014, 10, -4 }, { -4667, 10, -4 }, { -25361, 10, -4 }, { -9806, 10, -4 }, { -20222, 10, -4 }, { -9739, 10, -4 }, { -4706, 10, -4 }, { 5294, 10, -4 }, { -9672, 10, -4 }, { 10327, 10, -4 }, { -4639, 10, -4 }, { 5361, 10, -4 }, { -10867, 10, -4 }, { -3969, 10, -4 }, { -26059, 10, -4 }, { -19161, 10, -4 }, { 123, 10, -4 }, { 3, 10, -3 }, { -30059, 10, -4 }, { -30151, 10, -4 }, { 1532, 10, -4 }, { -3156, 10, -3 }, { -23343, 10, -4 }, { 1427, 10, -4 }, { 8373, 10, -4 }, { -15872, 10, -4 }, { -7718, 10, -4 }, { 8482, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 14, 15, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 13, 14, 13, 16, 15, 16, 17, 18, 19, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 659, 10, 0 } }, { 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 5 }, { 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 1 }, { 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 2 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C60 81000000000000814000001E00140000000C08C1980431C083D04000A902277277008200012502 002988013864CA08203AC0DD91842188609600C8C9C71C88008E00008040000200000001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoli n-2-yl)benzamide" }, { 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 "3-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoli n-2-yl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]qu inazolin-2-yl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-nitro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoli n-2-yl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-nitro-N-(11-oxidanylidene-6,7,8,9-tetrahydropyrido[2,1-b ]quinazolin-2-yl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(11-keto-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl) -3-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H16N4O4/c24-18(12-4-3-5-14(10-12)23(26)27)20-1 3-7-8-16-15(11-13)19(25)22-9-2-1-6-17(22)21-16/h3-5,7-8,10-11H,1-2,6,9H2,(H,20 ,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CMEBOQLOPXZYKI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.11715500" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H16N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN2C(=NC3=C(C2=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O -])C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN2C(=NC3=C(C2=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O -])C1" }, { 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 { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.11715500" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }