PC-Compounds ::= { { id { id cid 11958755 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 24, 27, 5, 9, 13, 9, 11, 12, 7, 10, 18, 31, 12, 32, 33, 10, 12, 14, 15, 15, 16, 17, 28, 19, 29, 20, 30, 21, 22, 23, 34, 23, 35, 24, 36, 25, 37, 38, 26, 26, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 10, rtop 9, rbottom 12, parity same, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 54641, 10, -4 }, { 111439, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 7587, 10, -3 }, { 85655, 10, -4 }, { 886, 10, -2 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 88762, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 98547, 10, -4 }, { 82083, 10, -4 }, { 2, 10, 0 }, { 101653, 10, -4 }, { 8519, 10, -3 }, { 94975, 10, -4 }, { 114545, 10, -4 }, { 40611, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 89796, 10, -4 }, { 917, 10, -2 }, { 917, 10, -2 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 102687, 10, -4 }, { 76017, 10, -4 }, { 14631, 10, -4 }, { 81049, 10, -4 }, { 96901, 10, -4 }, { 120438, 10, -4 }, { 116471, 10, -4 }, { 108652, 10, -4 } }, y { { -36127, 10, -4 }, { 26622, 10, -4 }, { -21127, 10, -4 }, { -6127, 10, -4 }, { -24175, 10, -4 }, { 1425, 10, -4 }, { 3487, 10, -4 }, { -16127, 10, -4 }, { -11127, 10, -4 }, { -808, 10, -3 }, { -11127, 10, -4 }, { -16127, 10, -4 }, { -26127, 10, -4 }, { -6127, 10, -4 }, { -21127, 10, -4 }, { 3873, 10, -4 }, { -11127, 10, -4 }, { 12993, 10, -4 }, { 8873, 10, -4 }, { -6127, 10, -4 }, { 15055, 10, -4 }, { 20436, 10, -4 }, { 3873, 10, -4 }, { 2456, 10, -3 }, { 29941, 10, -4 }, { 32003, 10, -4 }, { 36127, 10, -4 }, { -24227, 10, -4 }, { 6973, 10, -4 }, { -17327, 10, -4 }, { -1127, 10, -4 }, { -21497, 10, -4 }, { -10758, 10, -4 }, { 15073, 10, -4 }, { -9227, 10, -4 }, { 1044, 10, -3 }, { 19157, 10, -4 }, { 6973, 10, -4 }, { 34556, 10, -4 }, { 37896, 10, -4 }, { 34201, 10, -4 }, { 42021, 10, -4 }, { 38054, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 11, 13, 14, 14, 16, 17, 18, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 9, 13, 9, 11, 15, 15, 16, 17, 19, 20, 21, 22, 23, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 72, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000001000000003060 80000000000040014000001E00180000000C0C81980233C682620400A80327727400920C012022 001B8800266CC80C262284F99B84302066DC1988E94790D0010E00000002000000000000000400 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 "(3E)-2-amino-3-[(3-methoxyphenyl)hydrazono]-5-phenyl-pyraz olo[1,5-a]pyrimidin-7-one" }, { 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 "(3E)-2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenyl -7-pyrazolo[1,5-a]pyrimidinone" }, { 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 "(3E)-2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5 -phenylpyrazolo[1,5-a]pyrimidin-7-one" }, { 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 "(3E)-2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenyl pyrazolo[1,5-a]pyrimidin-7-one" }, { 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 "(3E)-2-azanyl-3-[(3-methoxyphenyl)hydrazinylidene]-5-pheny l-pyrazolo[1,5-a]pyrimidin-7-one" }, { 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 "(3E)-2-amino-3-[(3-methoxyphenyl)hydrazono]-5-phenyl-pyraz olo[1,5-a]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N6O2/c1-27-14-9-5-8-13(10-14)22-23-17-18(20 )24-25-16(26)11-15(21-19(17)25)12-6-3-2-4-7-12/h2-11,22H,1H3,(H2,20,24)/b23-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KBKZKGBBUGWBJI-HAVVHWLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "360.13347377" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)NN=C2C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)N/N=C/2\C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N" }, { 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 { 105, 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 "360.13347377" } }, count { heavy-atom 27, 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 } } }