PC-Compounds ::= { { id { id cid 80946 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 15 }, aid2 { 12, 26, 14, 6, 14, 21, 5, 6, 7, 8, 10, 9, 12, 16, 11, 17, 11, 18, 13, 19, 20, 13, 22, 15, 23, 24, 25 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 72622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 5492, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 54848, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 69338, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 78003, 10, -4 } }, y { { 2085, 10, -4 }, { -7673, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { 17327, 10, -4 }, { 2327, 10, -4 }, { 198, 10, -3 }, { 22327, 10, -4 }, { 7327, 10, -4 }, { 22673, 10, -4 }, { 17327, 10, -4 }, { 7119, 10, -4 }, { 17535, 10, -4 }, { -12673, 10, -4 }, { -22673, 10, -4 }, { -422, 10, -3 }, { 28527, 10, -4 }, { 4227, 10, -4 }, { 28873, 10, -4 }, { 20427, 10, -4 }, { -10773, 10, -4 }, { 20656, 10, -4 }, { -22673, 10, -4 }, { -28873, 10, -4 }, { -22673, 10, -4 }, { 5164, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 6, 7, 8, 9, 10, 12 }, aid2 { 5, 6, 7, 8, 10, 9, 12, 11, 11, 13, 13 } } } } } }, 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 { 242, 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 2 }, { 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 2 }, { 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 1 }, { 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 '00000371C07230000000000000000000000000000000000000003060 00000000000000C15000001E00100800000C0C81980032C6C2C002008802255250008200002122 00088800066C88082622C2919384700864D411C8D807B0C0B00EA0000140001200004000028000 240000000000000000'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-(7-hydroxy-1-naphthyl)acetamide" }, { 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 "N-(7-hydroxy-1-naphthalenyl)acetamide" }, { 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 "N-(7-hydroxynaphthalen-1-yl)acetamide" }, { 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 "N-(7-hydroxynaphthalen-1-yl)acetamide" }, { 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 "N-(7-oxidanylnaphthalen-1-yl)ethanamide" }, { 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 "N-(7-hydroxy-1-naphthyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H11NO2/c1-8(14)13-12-4-2-3-9-5-6-10(15)7-11(9) 12/h2-7,15H,1H3,(H,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ALNWQAFPXMGLTJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "201.078978594" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H11NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "201.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=CC2=C1C=C(C=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=CC2=C1C=C(C=C2)O" }, { 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 { 493, 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 "201.078978594" } }, count { heavy-atom 15, 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 } } }