PC-Compounds ::= { { id { id cid 62541766 }, 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 }, element { s, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 13, 17, 20, 19, 21, 6, 10, 31, 11, 12, 7, 11, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 29, 30, 13, 14, 32, 15, 16, 17, 33, 18, 34, 19, 19, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 40981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 54071, 10, -4 }, { 56859, 10, -4 }, { 66804, 10, -4 }, { 72682, 10, -4 }, { 68614, 10, -4 }, { 58669, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 5938, 10, -3 }, { 65095, 10, -4 }, { 72376, 10, -4 }, { 76989, 10, -4 }, { 77822, 10, -4 }, { 7463, 10, -3 }, { 68182, 10, -4 }, { 60378, 10, -4 }, { 53097, 10, -4 }, { 46625, 10, -4 }, { 31994, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 17536, 10, -4 }, { -27852, 10, -4 }, { -37852, 10, -4 }, { 34762, 10, -4 }, { 8026, 10, -4 }, { 25626, 10, -4 }, { 24581, 10, -4 }, { 32671, 10, -4 }, { 41807, 10, -4 }, { 42852, 10, -4 }, { 17536, 10, -4 }, { 2148, 10, -4 }, { 8026, 10, -4 }, { -7852, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { -27852, 10, -4 }, { -22852, 10, -4 }, { -42852, 10, -4 }, { 19962, 10, -4 }, { 18621, 10, -4 }, { 21863, 10, -4 }, { 28212, 10, -4 }, { 36138, 10, -4 }, { 43307, 10, -4 }, { 47992, 10, -4 }, { 48812, 10, -4 }, { 4557, 10, -3 }, { 3541, 10, -3 }, { 611, 10, -3 }, { -9752, 10, -4 }, { -9752, 10, -4 }, { -25952, 10, -4 }, { -17483, 10, -4 }, { -19752, 10, -4 }, { -28222, 10, -4 }, { -48222, 10, -4 }, { -45952, 10, -4 }, { -37483, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 12, 14, 14, 15, 16, 17, 18 }, aid2 { 11, 13, 11, 12, 11, 13, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 331, 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 '00000371E07B30004000000000000000000000000001600000003C40 0000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A 380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0B30E20000100000040004000020000 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 "4-(3,4-dimethoxyphenyl)-2-(2-piperidyl)thiazole" }, { 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 "4-(3,4-dimethoxyphenyl)-2-(2-piperidinyl)thiazole" }, { 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 "4-(3,4-dimethoxyphenyl)-2-piperidin-2-yl-1,3-thiazole" }, { 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 "4-(3,4-dimethoxyphenyl)-2-piperidin-2-yl-1,3-thiazole" }, { 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 "4-(3,4-dimethoxyphenyl)-2-piperidin-2-yl-1,3-thiazole" }, { 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 "4-(3,4-dimethoxyphenyl)-2-(2-piperidyl)thiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H20N2O2S/c1-19-14-7-6-11(9-15(14)20-2)13-10-21 -16(18-13)12-5-3-4-8-17-12/h6-7,9-10,12,17H,3-5,8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CNMMVLNZJQRBEX-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 { 28, 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 "304.12454906" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)C3CCCCN3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)C3CCCCN3)OC" }, { 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 "304.12454906" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }