PC-Compounds ::= { { id { id cid 60210722 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 3, 8, 9, 7, 11, 5, 8, 18, 31, 18, 32, 33, 10, 12, 10, 13, 14, 19, 20, 21, 22, 23, 24, 25, 15, 26, 16, 27, 17, 28, 17, 29, 30 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 8, rtop 10, rbottom 2, 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, 29, 30, 31, 32, 33 }, conformers { { x { { 6887, 10, -3 }, { 37601, 10, -4 }, { 29511, 10, -4 }, { 55202, 10, -4 }, { 57281, 10, -4 }, { 74223, 10, -4 }, { 32601, 10, -4 }, { 45691, 10, -4 }, { 37601, 10, -4 }, { 42601, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 66791, 10, -4 }, { 46245, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 31739, 10, -4 }, { 23079, 10, -4 }, { 21707, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 37601, 10, -4 }, { 52673, 10, -4 }, { 80119, 10, -4 }, { 72934, 10, -4 } }, y { { -16605, 10, -4 }, { 3261, 10, -4 }, { 9139, 10, -4 }, { 6048, 10, -4 }, { -3733, 10, -4 }, { -132, 10, -4 }, { 18649, 10, -4 }, { 9139, 10, -4 }, { -6739, 10, -4 }, { 18649, 10, -4 }, { 6048, 10, -4 }, { 26739, 10, -4 }, { -11739, 10, -4 }, { -11739, 10, -4 }, { -21739, 10, -4 }, { -21739, 10, -4 }, { -26739, 10, -4 }, { -6823, 10, -4 }, { 23665, 10, -4 }, { 11945, 10, -4 }, { 4132, 10, -4 }, { 152, 10, -4 }, { 30384, 10, -4 }, { 31755, 10, -4 }, { 23095, 10, -4 }, { -8639, 10, -4 }, { -8639, 10, -4 }, { -24839, 10, -4 }, { -24839, 10, -4 }, { -32939, 10, -4 }, { -7882, 10, -4 }, { -2048, 10, -4 }, { 5933, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 7, 8, 9, 9, 13, 14, 15, 16 }, aid2 { 3, 8, 7, 10, 10, 13, 14, 15, 16, 17, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 384, 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 3 }, { 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 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 '00000371C073A0000000000000000000000000000001000000003000 00000000000000010000001E0018000000080881100433C082620000A800266270009204002102 001F8800186498082022C09991842008708800C8C8071000000000000000000000000000000000 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 "[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea" }, { 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 "[(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolylidene)amino]urea" }, { 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 "[(Z)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino] urea" }, { 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 "[(Z)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino]urea" }, { 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 "1-[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea" }, { 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 "[(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolin-3-ylidene)amino]ur ea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H15N5O/c1-9-8-11(14-15-12(13)18)17(16(9)2)10-6 -4-3-5-7-10/h3-8H,1-2H3,(H3,13,15,18)/b14-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QWZJTQTXIQKBRQ-KAMYIIQDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -4, 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 "245.12766012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H15N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "245.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NNC(=O)N)N(N1C)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C/C(=N/NC(=O)N)/N(N1C)C2=CC=CC=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 { 74, 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 "245.12766012" } }, count { heavy-atom 18, 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 } } }