PC-Compounds ::= { { id { id cid 61030629 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 8, 10, 20, 7, 9, 25, 9, 19, 15, 33, 34, 20, 35, 36, 8, 21, 22, 23, 24, 11, 13, 14, 12, 26, 16, 20, 15, 27, 17, 28, 18, 19, 29, 18, 30, 31, 32 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 85991, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 85991, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 80622, 10, -4 }, { 85991, 10, -4 } }, y { { -1655, 10, -3 }, { 4345, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { -4655, 10, -3 }, { 4345, 10, -3 }, { -155, 10, -3 }, { -655, 10, -3 }, { 1345, 10, -3 }, { -2155, 10, -3 }, { 2345, 10, -3 }, { 2845, 10, -3 }, { -3155, 10, -3 }, { -1655, 10, -3 }, { -3655, 10, -3 }, { 2345, 10, -3 }, { -2155, 10, -3 }, { -3155, 10, -3 }, { 1345, 10, -3 }, { 3845, 10, -3 }, { -7376, 10, -4 }, { -473, 10, -4 }, { -724, 10, -4 }, { -7627, 10, -4 }, { 1155, 10, -3 }, { 2655, 10, -3 }, { -3465, 10, -3 }, { -1035, 10, -3 }, { 2655, 10, -3 }, { -1845, 10, -3 }, { -3465, 10, -3 }, { 1035, 10, -3 }, { -4965, 10, -3 }, { -4965, 10, -3 }, { 4965, 10, -3 }, { 4035, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17 }, aid2 { 9, 19, 11, 13, 14, 12, 16, 15, 17, 18, 19, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 314, 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 3 }, { 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 6 }, { 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 '00000371E073B0000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C0CE19A063DF692C81400A802377774008288293522 2009D8A13E6CD88E2672C4BD9B873928EED01BD8E9A79450010A00000002000000000000000400 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide" }, { 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 "2-[2-(3-aminophenoxy)ethylamino]-4-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(3-azanylphenoxy)ethylamino]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(3-aminophenoxy)ethylamino]isonicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H16N4O2/c15-11-2-1-3-12(9-11)20-7-6-18-13-8-10 (14(16)19)4-5-17-13/h1-5,8-9H,6-7,15H2,(H2,16,19)(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WIJVRGHSNYIKMP-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 { 1, 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 "272.12732577" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H16N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)OCCNC2=NC=CC(=C2)C(=O)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)OCCNC2=NC=CC(=C2)C(=O)N)N" }, { 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 { 103, 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 "272.12732577" } }, count { heavy-atom 20, 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 } } }