PC-Compounds ::= { { id { id cid 70357058 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 16, 16, 25, 51, 25, 6, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 44, 15, 16, 18, 17, 20, 19, 22, 21, 25, 21, 45, 23, 46, 47, 24, 48, 24, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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, 51 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 63301, 10, -4 }, { 80829, 10, -4 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 31951, 10, -4 } }, y { { 17327, 10, -4 }, { 17327, 10, -4 }, { 37327, 10, -4 }, { 22327, 10, -4 }, { -22673, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { -7673, 10, -4 }, { -37673, 10, -4 }, { 2327, 10, -4 }, { -42673, 10, -4 }, { 7327, 10, -4 }, { -52673, 10, -4 }, { 32327, 10, -4 }, { 37327, 10, -4 }, { 22327, 10, -4 }, { 47327, 10, -4 }, { 37327, 10, -4 }, { 52327, 10, -4 }, { 3198, 10, -3 }, { 47327, 10, -4 }, { 52673, 10, -4 }, { 37118, 10, -4 }, { 47535, 10, -4 }, { 32327, 10, -4 }, { -28499, 10, -4 }, { -21597, 10, -4 }, { -6847, 10, -4 }, { -1375, 10, -3 }, { -21847, 10, -4 }, { -2875, 10, -3 }, { -13499, 10, -4 }, { -6597, 10, -4 }, { -43499, 10, -4 }, { -36597, 10, -4 }, { 8153, 10, -4 }, { 125, 10, -3 }, { -36847, 10, -4 }, { -4375, 10, -3 }, { 1501, 10, -4 }, { 8403, 10, -4 }, { -52673, 10, -4 }, { -58873, 10, -4 }, { -52673, 10, -4 }, { 58527, 10, -4 }, { 2578, 10, -3 }, { 50427, 10, -4 }, { 58873, 10, -4 }, { 33998, 10, -4 }, { 50656, 10, -4 }, { 34227, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 17, 18, 19, 20, 22, 23 }, aid2 { 15, 18, 17, 20, 19, 22, 21, 21, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 42, 10, 1 } }, { 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 4 }, { 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 11 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000C15000001A00000800000C00A098023208C0000600880220D208000200002400 000888010008C808263280351882710024C00108B987CBC8F08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-nonoxycarbonylnaphthalene-2-carboxylic acid" }, { 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 "1-[nonoxy(oxo)methyl]-2-naphthalenecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-nonoxycarbonylnaphthalene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-nonoxycarbonylnaphthalene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-nonoxycarbonylnaphthalene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-nonoxycarbonyl-2-naphthoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H26O4/c1-2-3-4-5-6-7-10-15-25-21(24)19-17-12-9 -8-11-16(17)13-14-18(19)20(22)23/h8-9,11-14H,2-7,10,15H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BZHHDXIULMSTST-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 { 65, 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 "342.18310931" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H26O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCOC(=O)C1=C(C=CC2=CC=CC=C21)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCOC(=O)C1=C(C=CC2=CC=CC=C21)C(=O)O" }, { 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 { 636, 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 "342.18310931" } }, count { heavy-atom 25, 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 } } }