PC-Compounds ::= { { id { id cid 9971511 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 10, 13, 5, 14, 23, 8, 9, 7, 9, 11, 10, 12, 10, 13, 15, 24, 16, 25, 19, 17, 18, 16, 26, 27, 20, 28, 21, 29, 30, 31, 32, 22, 33, 22, 34, 35 }, order { double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { -347, 10, -4 }, { 20347, 10, -4 }, { 2, 10, 0 }, { -1, 10, 0 }, { 4792, 10, -4 }, { 15208, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { 31, 10, -2 }, { -6546, 10, -4 }, { 26546, 10, -4 }, { 1671, 10, -4 }, { 18329, 10, -4 }, { -119, 10, -2 }, { -119, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { -281, 10, -2 }, { -281, 10, -2 }, { -362, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 11, 12, 14, 14, 15, 17, 18, 20, 21 }, aid2 { 7, 11, 12, 15, 16, 17, 18, 16, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 529, 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 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 3 }, { 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 '00000371C07A30000000000000000000000000000000000000003060 80000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502 000888018064C8082032C895B1842108609000C8C9C71989C08E80000000001000000000000000 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 "2-acetyl-3-anilino-naphthalene-1,4-dione" }, { 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-acetyl-3-anilinonaphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetyl-3-anilinonaphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetyl-3-anilinonaphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethanoyl-3-phenylazanyl-naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetyl-3-anilino-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H13NO3/c1-11(20)15-16(19-12-7-3-2-4-8-12)18(22 )14-10-6-5-9-13(14)17(15)21/h2-10,19H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RBIYFXYVEVFLBR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "291.08954328" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H13NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3" }, { 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 { 632, 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 "291.08954328" } }, count { heavy-atom 22, 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 } } }