PC-Compounds ::= { { id { id cid 32799473 }, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 21, 12, 20, 11, 27, 28, 27, 9, 11, 14, 14, 15, 21, 26, 10, 30, 31, 12, 32, 33, 13, 34, 35, 15, 16, 17, 18, 36, 19, 37, 19, 38, 39, 22, 40, 41, 23, 42, 43, 44, 24, 45, 25, 46, 26, 27, 47, 29, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 } }, y { { -0, 10, 0 }, { -45, 10, -1 }, { -3, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -20347, 10, -4 }, { 347, 10, -4 }, { -15208, 10, -4 }, { -4792, 10, -4 }, { -5, 10, 0 }, { 1, 10, 0 }, { -6, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { -26546, 10, -4 }, { 6546, 10, -4 }, { -18329, 10, -4 }, { -1671, 10, -4 }, { -51077, 10, -4 }, { -44174, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 119, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 54631, 10, -4 }, { 631, 10, -2 }, { 65369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 11, 13, 13, 15, 16, 17, 18, 21, 23, 24, 25 }, aid2 { 11, 14, 14, 15, 21, 26, 13, 15, 16, 17, 18, 19, 19, 23, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 601, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004000000000000000000000000000000000003C40 8000000000000081C000001E04000000000C08E1DA063FC993081408A80235F77C0082D021750A 3009D839386CD80826FAE0FD9986318866C601C8E9C79899028E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[3-(3-ethoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylpyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[[3-(3-ethoxypropyl)-4-oxo-2-quinazolinyl]thio]-3-pyridi necarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[3-(3-ethoxypropyl)-4-oxidanylidene-quinazolin-2-yl]sulfanylpyridine-3-carb oxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[[3-(3-ethoxypropyl)-4-keto-quinazolin-2-yl]thio]nicotin ic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23N3O4S/c1-3-27-13-7-12-24-19(25)16-8-5-6-9-1 7(16)23-21(24)29-18-11-10-15(14-22-18)20(26)28-4-2/h5-6,8-11,14H,3-4,7,12-13H2 ,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KEKXTICLFJQWCS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "413.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOCCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOCCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 106, 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 "413.14092740" } }, count { heavy-atom 29, 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 } } }