PC-Compounds ::= { { id { id cid 55727351 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 17, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 18, 20, 9, 13, 16, 22, 8, 16, 33, 18, 23, 22, 46, 47, 11, 12, 14, 15, 16, 18, 19, 14, 29, 15, 30, 17, 31, 32, 34, 35, 22, 36, 37, 21, 38, 24, 25, 23, 39, 40, 26, 41, 27, 42, 28, 43, 28, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -3405, 10, -3 }, { 2095, 10, -3 }, { -1905, 10, -3 }, { 3595, 10, -3 }, { -1905, 10, -3 }, { -4905, 10, -3 }, { 5095, 10, -3 }, { -905, 10, -3 }, { 1095, 10, -3 }, { -3405, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { -2405, 10, -3 }, { 3595, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { -4905, 10, -3 }, { 4095, 10, -3 }, { -5405, 10, -3 }, { -3405, 10, -3 }, { -4905, 10, -3 }, { -3905, 10, -3 }, { -5405, 10, -3 }, { -4905, 10, -3 }, { -715, 10, -3 }, { -715, 10, -3 }, { 27027, 10, -4 }, { 20124, 10, -4 }, { -2215, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 34873, 10, -4 }, { 41776, 10, -4 }, { -3595, 10, -3 }, { -5215, 10, -3 }, { -6025, 10, -3 }, { -2785, 10, -3 }, { -5215, 10, -3 }, { -3595, 10, -3 }, { -6025, 10, -3 }, { -5215, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 19, 20, 20, 21, 24, 25, 26, 27 }, aid2 { 18, 23, 11, 12, 14, 15, 18, 19, 14, 15, 21, 24, 25, 23, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 505, 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 2 }, { 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 8 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 8000000000000001D000001E04100000000C0CE1DA063CC792C81408A8023577540082D820752A 3008D8393E6CD80C26FEE4F59B8639A8E6F411E8E9C7B841000C00400000000000000080000000 000000000000000000'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-[4-(3-amino-3-oxo-propoxy)phenyl]-2-phenylsulfanyl-pyrid ine-3-carboxamide" }, { 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-[4-(3-amino-3-oxopropoxy)phenyl]-2-(phenylthio)-3-pyridi necarboxamide" }, { 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-[4-(3-amino-3-oxopropoxy)phenyl]-2-phenylsulfanyl pyridine-3-carboxamide" }, { 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-[4-(3-amino-3-oxopropoxy)phenyl]-2-phenylsulfanylpyridin e-3-carboxamide" }, { 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-[4-(3-azanyl-3-oxidanylidene-propoxy)phenyl]-2-phenylsul fanyl-pyridine-3-carboxamide" }, { 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 "N-[4-(3-amino-3-keto-propoxy)phenyl]-2-(phenylthio)nicotin amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N3O3S/c22-19(25)12-14-27-16-10-8-15(9-11-16 )24-20(26)18-7-4-13-23-21(18)28-17-5-2-1-3-6-17/h1-11,13H,12,14H2,(H2,22,25)(H ,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BZWCLYVSFZNISD-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 { 29, 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 "393.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC(=O)N" }, { 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 { 12, 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 "393.11471265" } }, count { heavy-atom 28, 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 } } }