PC-Compounds ::= { { id { id cid 66388746 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 15, 16, 16, 18, 18, 20, 20, 21 }, aid2 { 17, 21, 10, 16, 12, 16, 19, 9, 19, 29, 17, 18, 20, 35, 36, 9, 11, 13, 22, 23, 11, 12, 24, 14, 14, 25, 26, 17, 20, 27, 28, 30, 31, 19, 21, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 39246, 10, -4 }, { 116496, 10, -4 }, { 116496, 10, -4 }, { 63733, 10, -4 }, { 72393, 10, -4 }, { 54028, 10, -4 }, { 26166, 10, -4 }, { 89714, 10, -4 }, { 81054, 10, -4 }, { 107034, 10, -4 }, { 98374, 10, -4 }, { 107034, 10, -4 }, { 89714, 10, -4 }, { 98374, 10, -4 }, { 40179, 10, -4 }, { 122333, 10, -4 }, { 44246, 10, -4 }, { 55073, 10, -4 }, { 63733, 10, -4 }, { 30233, 10, -4 }, { 45937, 10, -4 }, { 85039, 10, -4 }, { 77068, 10, -4 }, { 98374, 10, -4 }, { 84344, 10, -4 }, { 98374, 10, -4 }, { 39746, 10, -4 }, { 46194, 10, -4 }, { 72393, 10, -4 }, { 126941, 10, -4 }, { 126941, 10, -4 }, { 30666, 10, -4 }, { 24218, 10, -4 }, { 44648, 10, -4 }, { 2, 10, 0 }, { 2981, 10, -3 } }, y { { 7314, 10, -4 }, { 13726, 10, -4 }, { -2369, 10, -4 }, { 25678, 10, -4 }, { 10678, 10, -4 }, { 733, 10, -4 }, { -20662, 10, -4 }, { 10678, 10, -4 }, { 15678, 10, -4 }, { 10678, 10, -4 }, { 15678, 10, -4 }, { 678, 10, -4 }, { 678, 10, -4 }, { -4322, 10, -4 }, { -10482, 10, -4 }, { 5678, 10, -4 }, { -1346, 10, -4 }, { 10678, 10, -4 }, { 15678, 10, -4 }, { -11527, 10, -4 }, { 14746, 10, -4 }, { 20428, 10, -4 }, { 20428, 10, -4 }, { 21878, 10, -4 }, { -2422, 10, -4 }, { -10522, 10, -4 }, { -16666, 10, -4 }, { -11982, 10, -4 }, { 4478, 10, -4 }, { 1531, 10, -4 }, { 9826, 10, -4 }, { -5342, 10, -4 }, { -10027, 10, -4 }, { 2081, 10, -3 }, { -2131, 10, -3 }, { -25678, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 10, 10, 12, 13, 18 }, aid2 { 17, 21, 17, 18, 11, 13, 11, 12, 14, 14, 21 } } } } } }, 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 { 371, 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 5 }, { 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 '00000371C07330004000000000000000000000000001624000003000 0000000000004801C000001E04100000000C0CC5DE07B08F92C81408AC032572540082F8A0672A 38088895BEACC81D6622A4F13BB4302A64D611AEA887B0D0120E20000100000040004000020000 008000000000000000'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 "2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiazole-4- carboxamide" }, { 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 "2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-thiazole carboxamide" }, { 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 "2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3 -thiazole-4-carboxamide" }, { 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 "2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazo le-4-carboxamide" }, { 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 "2-(2-azanylethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiaz ole-4-carboxamide" }, { 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 "2-(2-aminoethyl)-N-piperonyl-thiazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H15N3O3S/c15-4-3-13-17-10(7-21-13)14(18)16-6-9 -1-2-11-12(5-9)20-8-19-11/h1-2,5,7H,3-4,6,8,15H2,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BPDVHKFPVYBPAU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "305.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CSC(=N3)CCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CSC(=N3)CCN" }, { 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 { 115, 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 "305.08341252" } }, 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 1, tautomers -1 } } }