PC-Compounds ::= { { id { id cid 61281867 }, 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 { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19 }, aid2 { 11, 12, 14, 19, 16, 19, 6, 9, 25, 10, 12, 7, 8, 20, 8, 21, 22, 23, 24, 10, 26, 27, 11, 28, 13, 15, 17, 15, 16, 29, 18, 18, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, 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 }, conformers { { x { { 47861, 10, -4 }, { 9244, 10, -3 }, { 9244, 10, -3 }, { 32158, 10, -4 }, { 55952, 10, -4 }, { 2809, 10, -3 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 42103, 10, -4 }, { 4617, 10, -3 }, { 4117, 10, -3 }, { 56997, 10, -4 }, { 65657, 10, -4 }, { 82978, 10, -4 }, { 74317, 10, -4 }, { 82978, 10, -4 }, { 65657, 10, -4 }, { 74317, 10, -4 }, { 98276, 10, -4 }, { 34214, 10, -4 }, { 3532, 10, -3 }, { 27636, 10, -4 }, { 16533, 10, -4 }, { 1554, 10, -3 }, { 28513, 10, -4 }, { 48119, 10, -4 }, { 4167, 10, -3 }, { 35004, 10, -4 }, { 74317, 10, -4 }, { 60288, 10, -4 }, { 74317, 10, -4 }, { 102885, 10, -4 }, { 102885, 10, -4 } }, y { { -1471, 10, -3 }, { -12596, 10, -4 }, { -2869, 10, -3 }, { 11562, 10, -4 }, { -698, 10, -4 }, { 20698, 10, -4 }, { 30643, 10, -4 }, { 26576, 10, -4 }, { 10517, 10, -4 }, { 1381, 10, -4 }, { -7279, 10, -4 }, { -10643, 10, -4 }, { -15643, 10, -4 }, { -15643, 10, -4 }, { -10643, 10, -4 }, { -25643, 10, -4 }, { -25643, 10, -4 }, { -30643, 10, -4 }, { -20643, 10, -4 }, { 21668, 10, -4 }, { 31075, 10, -4 }, { 36659, 10, -4 }, { 31716, 10, -4 }, { 22269, 10, -4 }, { 6546, 10, -4 }, { 12017, 10, -4 }, { 16702, 10, -4 }, { -7927, 10, -4 }, { -4443, 10, -4 }, { -28743, 10, -4 }, { -36843, 10, -4 }, { -2479, 10, -3 }, { -16496, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 13, 13, 14, 14, 16, 17 }, aid2 { 11, 12, 10, 12, 11, 15, 17, 15, 16, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 327, 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 1 }, { 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 4 }, { 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 '00000371C07330004000000000000000000018000001624000003000 0000000000004801C000001E04100000000C2CC5DE07B08F92C81408A4032462440082F8A0612A 380888B43EAC981D66A2A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000 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 "N-[[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl]cyclopropa namine" }, { 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-[[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]methyl]cyclopropa namine" }, { 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-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methy l]cyclopropanamine" }, { 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-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclo propanamine" }, { 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-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclo propanamine" }, { 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-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-cyclopropyl-a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14N2O2S/c1-4-12-13(18-8-17-12)5-9(1)14-16-11( 7-19-14)6-15-10-2-3-10/h1,4-5,7,10,15H,2-3,6,8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FLUIUZDBRHYYTH-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 { 24, 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 "274.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1NCC2=CSC(=N2)C3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1NCC2=CSC(=N2)C3=CC4=C(C=C3)OCO4" }, { 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 { 716, 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 "274.07759887" } }, count { heavy-atom 19, 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 } } }