PC-Compounds ::= { { id { id cid 10275 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 8, 8, 9, 9, 11, 11, 12, 12, 13 }, aid2 { 6, 10, 7, 10, 7, 19, 20, 10, 21, 22, 6, 8, 9, 7, 11, 14, 12, 15, 13, 16, 13, 17, 18 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 28954, 10, -4 }, { 42044, 10, -4 }, { 54645, 10, -4 }, { 26166, 10, -4 }, { 37044, 10, -4 }, { 37044, 10, -4 }, { 45134, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 32044, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 37044, 10, -4 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 37044, 10, -4 }, { 59252, 10, -4 }, { 55934, 10, -4 }, { 28688, 10, -4 }, { 2, 10, 0 } }, y { { 6307, 10, -4 }, { 15817, 10, -4 }, { 3216, 10, -4 }, { 23907, 10, -4 }, { -9571, 10, -4 }, { 429, 10, -4 }, { 6307, 10, -4 }, { -14571, 10, -4 }, { -14571, 10, -4 }, { 15817, 10, -4 }, { -24571, 10, -4 }, { -24571, 10, -4 }, { -29571, 10, -4 }, { -11471, 10, -4 }, { -11471, 10, -4 }, { -27671, 10, -4 }, { -27671, 10, -4 }, { -35771, 10, -4 }, { 7365, 10, -4 }, { -2848, 10, -4 }, { 29571, 10, -4 }, { 23259, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 8, 9, 11, 12 }, aid2 { 6, 10, 7, 10, 8, 9, 7, 11, 12, 13, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 17, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C07300004000000000000000000000000001600000003000 0000000000000001C000001C04100000000C00815A0031B192481008A4022262640002F0A96108 39089804204088882022E0911184200020800248C8271080800E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenylthiazole-2,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenylthiazole-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-1,3-thiazole-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-1,3-thiazole-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-phenyl-1,3-thiazole-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-amino-5-phenyl-thiazol-4-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H, 10H2,(H2,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UPOYFZYFGWBUKL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "191.05171847" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H9N3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "191.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C(N=C(S2)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C(N=C(S2)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 932, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "191.05171847" } }, count { heavy-atom 13, 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 5 } } }