PC-Compounds ::= { { id { id cid 70679364 }, 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, 57, 58, 59, 60, 61, 62 }, element { o, o, 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, 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 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 17, 19, 25, 32, 62, 32, 8, 8, 25, 26, 58, 30, 10, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 53, 20, 21, 22, 54, 23, 55, 24, 25, 24, 56, 57, 27, 28, 29, 32, 31, 59, 30, 60, 31, 61 }, order { single, single, double, single, single, double, 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, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 77331, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 101191, 10, -4 }, { 97206, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 123732, 10, -4 }, { 126002, 10, -4 }, { 117532, 10, -4 }, { 7404, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 } }, y { { 25, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -775, 10, -2 }, { -775, 10, -2 }, { -325, 10, -2 }, { -725, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 575, 10, -2 }, { 275, 10, -2 }, { 625, 10, -2 }, { 175, 10, -2 }, { 725, 10, -2 }, { 125, 10, -2 }, { 775, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -625, 10, -2 }, { -575, 10, -2 }, { -425, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 63326, 10, -4 }, { 56423, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 56674, 10, -4 }, { 63577, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 78326, 10, -4 }, { 71423, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 72131, 10, -4 }, { 806, 10, -2 }, { 82869, 10, -4 }, { -156, 10, -2 }, { 87, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -294, 10, -2 }, { -444, 10, -2 }, { -606, 10, -2 }, { -606, 10, -2 }, { -444, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 22, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 20, 21, 22, 23, 24, 24, 27, 28, 29, 31, 30, 31 } } } } } }, 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 { 594, 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 6 }, { 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 13 }, { 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 00000000000000014000001E00140800000C0CA1980232CE82D04600890225D25B008208002522 00288801066CCA0C263AC4B59B8679A8E6D411C8F9C7BEC8B08E00008140000200000001028000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-decoxybenzoyl)amino]-5-nitro-benzoic 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 "2-[[(3-decoxyphenyl)-oxomethyl]amino]-5-nitrobenzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-decoxybenzoyl)amino]-5-nitrobenzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-decoxybenzoyl)amino]-5-nitrobenzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-decoxyphenyl)carbonylamino]-5-nitro-benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-decoxybenzoyl)amino]-5-nitro-benzoic 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/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-1 8(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2 ,1H3,(H,25,27)(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PZXIQAYPKSOMHD-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 { 71, 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 "442.21038668" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H30N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])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 "CCCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])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 { 121, 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 "442.21038668" } }, count { heavy-atom 32, 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 } } }