PC-Compounds ::= { { id { id cid 11958768 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 4, 8, 11, 8, 10, 12, 6, 9, 17, 29, 12, 30, 31, 9, 12, 13, 14, 14, 15, 16, 26, 18, 27, 19, 28, 21, 22, 20, 32, 20, 33, 34, 23, 35, 24, 36, 25, 37, 25, 38, 39 }, order { double, 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, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 9, rtop 8, 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 }, conformers { { x { { 54641, 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 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 88762, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98547, 10, -4 }, { 82083, 10, -4 }, { 101653, 10, -4 }, { 8519, 10, -3 }, { 94975, 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 }, { 14631, 10, -4 }, { 102687, 10, -4 }, { 76017, 10, -4 }, { 10772, 10, -3 }, { 81049, 10, -4 }, { 96901, 10, -4 } }, y { { -34065, 10, -4 }, { -19065, 10, -4 }, { -4065, 10, -4 }, { -22112, 10, -4 }, { 3487, 10, -4 }, { 555, 10, -3 }, { -14065, 10, -4 }, { -9065, 10, -4 }, { -6018, 10, -4 }, { -9065, 10, -4 }, { -24065, 10, -4 }, { -14065, 10, -4 }, { -4065, 10, -4 }, { -19065, 10, -4 }, { 5935, 10, -4 }, { -9065, 10, -4 }, { 15055, 10, -4 }, { 10935, 10, -4 }, { -4065, 10, -4 }, { 5935, 10, -4 }, { 17117, 10, -4 }, { 22498, 10, -4 }, { 26622, 10, -4 }, { 32003, 10, -4 }, { 34065, 10, -4 }, { -22165, 10, -4 }, { 9035, 10, -4 }, { -15265, 10, -4 }, { 935, 10, -4 }, { -19434, 10, -4 }, { -8696, 10, -4 }, { 17135, 10, -4 }, { -7165, 10, -4 }, { 9035, 10, -4 }, { 12502, 10, -4 }, { 21219, 10, -4 }, { 27901, 10, -4 }, { 36618, 10, -4 }, { 39958, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 10, 11, 13, 13, 15, 16, 17, 17, 18, 19, 21, 22, 23, 24 }, aid2 { 8, 11, 8, 10, 14, 14, 15, 16, 18, 19, 21, 22, 20, 20, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 665, 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 5 }, { 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 3 }, { 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 '00000371C07BA0000000000000000000000000000001000000003060 80000000000040014000001E00180000000C0881980031C082620000A803277274009204012002 001B88002064C808202280D991842000609C0088C9471080000E00000000000000000000000000 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-5-phenyl-3-(phenylhydrazono)pyrazolo[1,5-a]py rimidin-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-5-phenyl-3-(phenylhydrazinylidene)-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-5-phenyl-3-(phenylhydrazinylidene)pyra zolo[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-5-phenyl-3-(phenylhydrazinylidene)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-5-phenyl-3-(phenylhydrazinylidene)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-5-phenyl-3-(phenylhydrazono)pyrazolo[1,5-a]py rimidin-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/C18H14N6O/c19-17-16(22-21-13-9-5-2-6-10-13)18-20- 14(11-15(25)24(18)23-17)12-7-3-1-4-8-12/h1-11,21H,(H2,19,23)/b22-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RLYCSUZXNOZUQC-CJLVFECKSA-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 "330.12290909" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.3" }, { 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)C2=CC(=O)N3C(=N2)C(=NNC4=CC=CC=C4)C(=N3)N" }, { 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)C2=CC(=O)N3C(=N2)/C(=N/NC4=CC=CC=C4)/C(=N3)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 { 954, 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 "330.12290909" } }, count { heavy-atom 25, 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 } } }