PC-Compounds ::= { { id { id cid 58900164 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 17, 18, 6, 7, 10, 8, 9, 11, 16, 17, 42, 17, 21, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 13, 35, 36, 37, 14, 38, 15, 39, 16, 40, 16, 41, 19, 21, 20, 23, 22, 43, 44, 24, 26, 25, 45, 25, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 38366, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 46456, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 48147, 10, -4 }, { 52215, 10, -4 }, { 6216, 10, -3 }, { 53147, 10, -4 }, { 66227, 10, -4 }, { 46337, 10, -4 }, { 60349, 10, -4 }, { 50404, 10, -4 }, { 76172, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 65804, 10, -4 }, { 59313, 10, -4 }, { 40171, 10, -4 }, { 62871, 10, -4 }, { 4676, 10, -3 }, { 7682, 10, -3 }, { 82338, 10, -4 }, { 75524, 10, -4 } }, y { { 2773, 10, -3 }, { -27215, 10, -4 }, { -47215, 10, -4 }, { 12785, 10, -4 }, { 13717, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { -42215, 10, -4 }, { -42215, 10, -4 }, { -17215, 10, -4 }, { -57215, 10, -4 }, { -12215, 10, -4 }, { -12215, 10, -4 }, { -2215, 10, -4 }, { -2215, 10, -4 }, { 2785, 10, -4 }, { 17785, 10, -4 }, { 29809, 10, -4 }, { 38944, 10, -4 }, { 3999, 10, -3 }, { 21149, 10, -4 }, { 49125, 10, -4 }, { 47035, 10, -4 }, { 57215, 10, -4 }, { 5617, 10, -3 }, { 5017, 10, -3 }, { -33292, 10, -4 }, { -26389, 10, -4 }, { -26389, 10, -4 }, { -33292, 10, -4 }, { -48041, 10, -4 }, { -41139, 10, -4 }, { -41139, 10, -4 }, { -48041, 10, -4 }, { -57215, 10, -4 }, { -63415, 10, -4 }, { -57215, 10, -4 }, { -15315, 10, -4 }, { -15315, 10, -4 }, { 885, 10, -4 }, { 885, 10, -4 }, { 15885, 10, -4 }, { 34974, 10, -4 }, { 20501, 10, -4 }, { 46386, 10, -4 }, { 62879, 10, -4 }, { 61186, 10, -4 }, { 44004, 10, -4 }, { 50818, 10, -4 }, { 56336, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 10, 12, 13, 14, 15, 18, 19, 19, 20, 22, 23, 24 }, aid2 { 17, 18, 17, 21, 12, 13, 14, 15, 16, 16, 21, 20, 23, 22, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 432, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000001600000003C60 8000000000000001D000001E00100000000C0CC19A043FD493C81440A802B47774048288293F42 2009D801AB6CC98E6632C0BDB99D31086CD603D8E9A798C8E08E00008200000000000001040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(m-tolyl)oxazol-2-a mine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(3-methylphenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2- oxazolamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phe nyl]-1,3-oxazol-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1, 3-oxazol-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1, 3-oxazol-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(4-methylpiperazino)phenyl]-[5-(m-tolyl)oxazol-2-yl]ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24N4O/c1-16-4-3-5-17(14-16)20-15-22-21(26-20) 23-18-6-8-19(9-7-18)25-12-10-24(2)11-13-25/h3-9,14-15H,10-13H2,1-2H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SCAURDPPRMZWPZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.19501140" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)C2=CN=C(O2)NC3=CC=C(C=C3)N4CCN(CC4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)C2=CN=C(O2)NC3=CC=C(C=C3)N4CCN(CC4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 445, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.19501140" } }, count { heavy-atom 26, 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 } } }