PC-Compounds ::= { { id { id cid 46947967 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 6, 12, 3, 5, 12, 6, 7, 9, 8, 18, 8, 19, 20, 11, 21, 11, 13, 14, 22, 23, 15, 24, 16, 25, 17, 26, 17, 27, 28 }, order { single, single, single, single, double, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 4, lbottom 21, right 11, rtop 22, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 90084, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 9201, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -25, 10, -2 }, { -15547, 10, -4 }, { -75, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 547, 10, -4 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 87, 10, -2 }, { -156, 10, -2 }, { -237, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { 6441, 10, -4 }, { 156, 10, -2 }, { -87, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 7, 10, 10, 13, 14, 15, 16 }, aid2 { 5, 6, 12, 3, 5, 12, 6, 7, 8, 8, 13, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 271, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07300000000000000000000000000000001600000003C40 0000000000005801F000001C00080000000C00C11B043DB09F0C1800A2023267640092842B3182 A01DD8203864988828E2C0999184A008608802C8C8271080000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(E)-styryl]-[1,2,4]triazolo[4,3-a]pyridine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyrid ine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(E)-styryl]-[1,2,4]triazolo[4,3-a]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H11N3/c1-2-4-12(5-3-1)6-7-13-8-9-14-16-15-11-1 7(14)10-13/h1-11H/b7-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CIJNYVJFHDTRLO-VOTSOKGWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "221.095297364" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H11N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "221.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C=CC2=CN3C=NN=C3C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)/C=C/C2=CN3C=NN=C3C=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 302, 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 "221.095297364" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }