PC-Compounds ::= { { id { id cid 62236252 }, 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, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 11, 10, 7, 10, 25, 14, 17, 6, 14, 34, 35, 36, 8, 21, 22, 23, 24, 10, 12, 13, 15, 16, 14, 26, 17, 27, 18, 28, 19, 29, 30, 20, 31, 20, 32, 33 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 5672, 10, -3 }, { 9136, 10, -3 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 30739, 10, -4 } }, y { { 2655, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { -3345, 10, -3 }, { -3345, 10, -3 }, { -4345, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { -1345, 10, -3 }, { -345, 10, -3 }, { 3155, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -2845, 10, -3 }, { 2655, 10, -3 }, { 4155, 10, -3 }, { -2845, 10, -3 }, { 3155, 10, -3 }, { 4655, 10, -3 }, { 4155, 10, -3 }, { 17376, 10, -4 }, { 10473, 10, -4 }, { 10724, 10, -4 }, { 17627, 10, -4 }, { -155, 10, -3 }, { -1535, 10, -3 }, { -1535, 10, -3 }, { 2035, 10, -3 }, { 4465, 10, -3 }, { -3155, 10, -3 }, { 2845, 10, -3 }, { 5275, 10, -3 }, { 4465, 10, -3 }, { -3035, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 11, 11, 12, 13, 15, 16, 18, 19 }, aid2 { 14, 17, 12, 13, 15, 16, 14, 17, 18, 19, 20, 20 } } } } } }, 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 { 295, 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 0000000000000001C000001E00180000000C04E19A063DB692EA1400A80233777400828C293522 221CF8A13E6CD88E2672C4B59B873928E4D613D8E9A79440000A00000000000000000000000000 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-hydrazino-N-(2-phenoxyethyl)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-hydrazinyl-N-(2-phenoxyethyl)-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-hydrazinyl-N-(2-phenoxyethyl)pyridine-4-carboxami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydrazinyl-N-(2-phenoxyethyl)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-diazanyl-N-(2-phenoxyethyl)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-hydrazino-N-(2-phenoxyethyl)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/c15-18-13-10-11(6-7-16-13)14(19)17-8-9 -20-12-4-2-1-3-5-12/h1-7,10H,8-9,15H2,(H,16,18)(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SYZLYNWTHGAKJB-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 { 14, 10, -1 } }, { 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=C(C=C1)OCCNC(=O)C2=CC(=NC=C2)NN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)OCCNC(=O)C2=CC(=NC=C2)NN" }, { 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 { 893, 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 "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 } } }