PC-Compounds ::= { { id { id cid 46324782 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 12, 33, 17, 21, 9, 10, 17, 7, 21, 41, 13, 22, 8, 12, 34, 11, 35, 36, 13, 15, 14, 37, 38, 25, 39, 40, 28, 19, 23, 24, 16, 42, 18, 29, 22, 19, 30, 43, 21, 26, 27, 31, 26, 44, 27, 45, 46, 47, 48, 49, 50, 32, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 34, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 106693, 10, -4 }, { 72622, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 55301, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 115923, 10, -4 }, { 98602, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 28641, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 124583, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 90512, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 93602, 10, -4 }, { 103603, 10, -4 }, { 98602, 10, -4 }, { 111248, 10, -4 }, { 103278, 10, -4 }, { 49196, 10, -4 }, { 53181, 10, -4 }, { 111938, 10, -4 }, { 119908, 10, -4 }, { 84573, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 58592, 10, -4 }, { 72622, 10, -4 }, { 127683, 10, -4 }, { 129953, 10, -4 }, { 121483, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 84616, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 75722, 10, -4 }, { 77991, 10, -4 }, { 69522, 10, -4 }, { 89958, 10, -4 }, { 107247, 10, -4 } }, y { { -35857, 10, -4 }, { 25021, 10, -4 }, { 21, 10, -4 }, { 25021, 10, -4 }, { -14979, 10, -4 }, { 45021, 10, -4 }, { -19979, 10, -4 }, { -14979, 10, -4 }, { 30021, 10, -4 }, { 15021, 10, -4 }, { -19979, 10, -4 }, { -29979, 10, -4 }, { 40021, 10, -4 }, { 10021, 10, -4 }, { 24674, 10, -4 }, { 29813, 10, -4 }, { 30021, 10, -4 }, { 40229, 10, -4 }, { 45367, 10, -4 }, { 21, 10, -4 }, { -4979, 10, -4 }, { 40021, 10, -4 }, { 21, 10, -4 }, { 15021, 10, -4 }, { -14979, 10, -4 }, { -4979, 10, -4 }, { 10021, 10, -4 }, { -35857, 10, -4 }, { 24779, 10, -4 }, { 45262, 10, -4 }, { 45021, 10, -4 }, { -45367, 10, -4 }, { -45367, 10, -4 }, { -13779, 10, -4 }, { -1023, 10, -3 }, { -1023, 10, -3 }, { 16098, 10, -4 }, { 9195, 10, -4 }, { -24729, 10, -4 }, { -24729, 10, -4 }, { -18079, 10, -4 }, { 18475, 10, -4 }, { 51567, 10, -4 }, { -3079, 10, -4 }, { 21221, 10, -4 }, { -20348, 10, -4 }, { -11879, 10, -4 }, { -961, 10, -3 }, { -11179, 10, -4 }, { 13121, 10, -4 }, { -33941, 10, -4 }, { 30137, 10, -4 }, { 21659, 10, -4 }, { 19422, 10, -4 }, { 5062, 10, -3 }, { 48383, 10, -4 }, { 39905, 10, -4 }, { 39652, 10, -4 }, { 48121, 10, -4 }, { 5039, 10, -3 }, { -50383, 10, -4 }, { -50383, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 6, 7, 9, 9, 12, 13, 14, 14, 15, 16, 17, 18, 20, 20, 23, 24, 28, 32 }, aid2 { 12, 33, 9, 17, 13, 22, 8, 13, 15, 28, 19, 23, 24, 16, 18, 22, 19, 26, 27, 26, 27, 32, 33 } } } } } }, 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 { 733, 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 4 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C28C5D804B2C183C00008AC0325725400830080250A 104888991874C8086032E09591942108609600E8C9871888808EC8000040001000209000008000 200040000000000000'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-(2-thienyl)butyl]-4-[(3,6,7-trimethyl-2-oxo-quinoxali n-1-yl)methyl]benzamide" }, { 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-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxo-1-quino xalinyl)methyl]benzamide" }, { 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-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxoq uinoxalin-1-yl)methyl]benzamide" }, { 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-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxoquinoxal in-1-yl)methyl]benzamide" }, { 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-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxidanylide ne-quinoxalin-1-yl)methyl]benzamide" }, { 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-[(2-keto-3,6,7-trimethyl-quinoxalin-1-yl)methyl]-N-[1-(2 -thienyl)butyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H29N3O2S/c1-5-7-22(25-8-6-13-33-25)29-26(31)21 -11-9-20(10-12-21)16-30-24-15-18(3)17(2)14-23(24)28-19(4)27(30)32/h6,8-15,22H, 5,7,16H2,1-4H3,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KCSVKMALYIGXJW-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 { 49, 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 "459.19804835" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C1=CC=CS1)NC(=O)C2=CC=C(C=C2)CN3C4=C(C=C(C(=C4)C)C)N= C(C3=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C1=CC=CS1)NC(=O)C2=CC=C(C=C2)CN3C4=C(C=C(C(=C4)C)C)N= C(C3=O)C" }, { 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 { 9, 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 "459.19804835" } }, count { heavy-atom 33, 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 } } }