PC-Compounds ::= { { id { id cid 67648605 }, 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, 44 }, element { s, n, n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 5, 21, 10, 11, 12, 7, 13, 31, 17, 21, 17, 21, 43, 44, 8, 9, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37, 15, 16, 17, 18, 38, 19, 39, 20, 40, 20, 41, 42 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 58562, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 71652, 10, -4 }, { 55472, 10, -4 }, { 7444, 10, -3 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 63562, 10, -4 }, { 54902, 10, -4 }, { 72222, 10, -4 }, { 63562, 10, -4 }, { 54902, 10, -4 }, { 72222, 10, -4 }, { 63562, 10, -4 }, { 68562, 10, -4 }, { 9397, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 9397, 10, -4 }, { 8566, 10, -4 }, { 14766, 10, -4 }, { 20966, 10, -4 }, { 26526, 10, -4 }, { 28796, 10, -4 }, { 20326, 10, -4 }, { 49532, 10, -4 }, { 77591, 10, -4 }, { 49532, 10, -4 }, { 77591, 10, -4 }, { 63562, 10, -4 }, { 71918, 10, -4 }, { 80606, 10, -4 } }, y { { 51588, 10, -4 }, { 20587, 10, -4 }, { 50587, 10, -4 }, { 42078, 10, -4 }, { 42078, 10, -4 }, { 59679, 10, -4 }, { 40587, 10, -4 }, { 35587, 10, -4 }, { 35587, 10, -4 }, { 25587, 10, -4 }, { 25587, 10, -4 }, { 10587, 10, -4 }, { 55587, 10, -4 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 51588, 10, -4 }, { 43687, 10, -4 }, { 41413, 10, -4 }, { 3451, 10, -3 }, { 3451, 10, -3 }, { 41413, 10, -4 }, { 26663, 10, -4 }, { 1976, 10, -3 }, { 1976, 10, -3 }, { 26663, 10, -4 }, { 53687, 10, -4 }, { 10587, 10, -4 }, { 4387, 10, -4 }, { 10587, 10, -4 }, { 50217, 10, -4 }, { 58687, 10, -4 }, { 60956, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 65343, 10, -4 }, { 5903, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 14, 14, 15, 16, 18, 19 }, aid2 { 5, 21, 17, 21, 17, 15, 16, 18, 19, 20, 20 } } } } } }, 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 { 222, 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 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 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 '00000371E07380004000000000000000000000000001600000003C40 0000000000000001C000001C04104000000C28C11B04331087C81000A4022262240082D0092000 A90988A02804988828A280D1118420086090028888071080000E00000000000000000000000000 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 "N,1-dimethylpiperidin-4-amine;3-phenyl-1,2,4-thiadiazol-5- amine" }, { 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 "N,1-dimethyl-4-piperidinamine;3-phenyl-1,2,4-thiadiazol-5- amine" }, { 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 "N,1-dimethylpiperidin-4-amine;3-phenyl-1,2,4-thiadi azol-5-amine" }, { 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 "N,1-dimethylpiperidin-4-amine;3-phenyl-1,2,4-thiadiazol-5- amine" }, { 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 "N,1-dimethylpiperidin-4-amine;3-phenyl-1,2,4-thiadiazol-5- amine" }, { 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 "methyl-(1-methyl-4-piperidyl)amine;(3-phenyl-1,2,4-thiadia zol-5-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C8H7N3S.C7H16N2/c9-8-10-7(11-12-8)6-4-2-1-3-5-6;1 -8-7-3-5-9(2)6-4-7/h1-5H,(H2,9,10,11);7-8H,3-6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BJPOGZQHRTYJPM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.16741693" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H23N5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1CCN(CC1)C.C1=CC=C(C=C1)C2=NSC(=N2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1CCN(CC1)C.C1=CC=C(C=C1)C2=NSC(=N2)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 { 953, 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 "305.16741693" } }, count { heavy-atom 21, 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 2, tautomers -1 } } }