PC-Compounds ::= { { id { id cid 54766079 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 18, 17, 21, 12, 17, 7, 12, 24, 15, 20, 10, 11, 12, 15, 16, 13, 14, 17, 13, 25, 14, 26, 27, 28, 19, 29, 22, 30, 31, 20, 32, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 275, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 294, 10, -2 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 456, 10, -2 }, { 537, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 16, 19 }, aid2 { 15, 20, 10, 11, 15, 16, 13, 14, 13, 14, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.01.05" }, 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 { 397, 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 5 }, { 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 1 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000000000000003C40 0000000000000001C000001E04100000000C08E5DA06BEC992C81408A80235F75C0082D020750A 3008D831386CD80826FAE0F59986318864D401E8E9C798D9239E08000000000000001000000000 000000000000000000'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 4-[(2-ethylsulfanylpyridine-3-carbonyl)amino]benzoate" }, { 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 "4-[[[2-(ethylthio)-3-pyridinyl]-oxomethyl]amino]benzoic 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 4-[(2-ethylsulfanylpyridine-3-carbonyl)amino]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-[(2-ethylsulfanylpyridine-3-carbonyl)amino]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-[(2-ethylsulfanylpyridin-3-yl)carbonylamino]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2-(ethylthio)nicotinoyl]amino]benzoic 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/C17H18N2O3S/c1-3-22-17(21)12-7-9-13(10-8-12)19-15 (20)14-6-5-11-18-16(14)23-4-2/h5-11H,3-4H2,1-2H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KFQAZTGJXKDLRK-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 { 31, 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 "330.10381361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SCC" }, { 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 { 936, 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 "330.10381361" } }, count { heavy-atom 23, 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 } } }