PC-Compounds ::= { { id { id cid 70638210 }, 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, 52, 53, 54, 55, 56 }, element { o, o, o, o, n, n, 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, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 19, 26, 26, 13, 39, 40, 41, 53, 54, 55, 56, 8, 9, 10, 27, 11, 12, 28, 29, 30, 31, 32, 33, 14, 34, 15, 35, 17, 18, 36, 16, 37, 16, 38, 19, 42, 43, 44, 45, 46, 47, 21, 22, 26, 23, 48, 24, 49, 25, 50, 25, 51, 52 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 53429, 10, -4 }, { 70749, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 70749, 10, -4 }, { 101488, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 62089, 10, -4 }, { 73849, 10, -4 }, { 76118, 10, -4 }, { 67649, 10, -4 }, { 56529, 10, -4 }, { 48059, 10, -4 }, { 50329, 10, -4 }, { 48059, 10, -4 }, { 76118, 10, -4 }, { 62089, 10, -4 }, { 48059, 10, -4 }, { 76118, 10, -4 }, { 76118, 10, -4 }, { 73849, 10, -4 }, { 67649, 10, -4 }, { 56529, 10, -4 }, { 48059, 10, -4 }, { 50329, 10, -4 }, { 55889, 10, -4 }, { 62089, 10, -4 }, { 68289, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 1403, 10, -3 }, { 106857, 10, -4 }, { 96118, 10, -4 }, { 98388, 10, -4 }, { 104588, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 71569, 10, -4 }, { 71569, 10, -4 }, { 96569, 10, -4 }, { 50969, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 91569, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 96569, 10, -4 }, { 81569, 10, -4 }, { 5, 10, -1 }, { 56569, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 41569, 10, -4 }, { 41569, 10, -4 }, { 36569, 10, -4 }, { 66569, 10, -4 }, { 512, 10, -2 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 55369, 10, -4 }, { 531, 10, -2 }, { 44631, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 97769, 10, -4 }, { 169, 10, -2 }, { 169, 10, -2 }, { 99669, 10, -4 }, { 912, 10, -2 }, { 101939, 10, -4 }, { 101939, 10, -4 }, { 99669, 10, -4 }, { 912, 10, -2 }, { 81569, 10, -4 }, { 75369, 10, -4 }, { 81569, 10, -4 }, { 54669, 10, -4 }, { 54669, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 30369, 10, -4 }, { 54069, 10, -4 }, { 47869, 10, -4 }, { 56339, 10, -4 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 14, 15, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 12, 14, 15, 16, 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 258, 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 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 2 }, { 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 1 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 00000000000000014000001E00100000000D28C19804320880400000880220D208000200002400 000888810008C808263280151080310024D00108898788C8F08EC0000000000000008000000000 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 "ammonium;isopropylammonium;4-isopropylbenzoate;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 "ammonium;propan-2-ylammonium;4-propan-2-ylbenzoate;benzoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ammonium;isopropylammonium;4-isopropylbenzoate;benzoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H12O2.C7H6O2.C3H9N.H3N/c1-7(2)8-3-5-9(6-4-8)10 (11)12;8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h3-7H,1-2H3,(H,11,12);1-5H,(H,8,9);3H,4H2, 1-2H3;1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VERVKIPVZQUISK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.22055744" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H30N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)[NH3+].C1=CC=C(C=C1)C(=O) [O-].[NH4+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)[NH3+].C1=CC=C(C=C1)C(=O) [O-].[NH4+]" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.22055744" } }, 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 4, tautomers -1 } } }