PC-Compounds ::= { { id { id cid 70618839 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 12, 7, 7, 24, 41, 24, 10, 19, 28, 14, 23, 39, 40, 10, 11, 12, 13, 14, 25, 15, 16, 26, 16, 17, 18, 27, 20, 29, 21, 30, 31, 32, 33, 22, 34, 22, 35, 36, 24, 37, 38 }, order { double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 2269, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 1836, 10, -3 }, { 2702, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 4434, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 3568, 10, -3 }, { 2702, 10, -3 }, { 4538, 10, -3 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 34641, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 627, 10, -2 }, { 48671, 10, -4 }, { 627, 10, -2 }, { 39666, 10, -4 }, { 31695, 10, -4 }, { 4971, 10, -3 }, { 4434, 10, -3 }, { 1299, 10, -3 } }, y { { 8475, 10, -3 }, { 3975, 10, -3 }, { 5475, 10, -3 }, { 15, 10, -1 }, { 0, 10, 0 }, { 6975, 10, -3 }, { 4975, 10, -3 }, { 1, 10, 0 }, { 6975, 10, -3 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 7975, 10, -3 }, { 5475, 10, -3 }, { 5475, 10, -3 }, { 8475, 10, -3 }, { 4975, 10, -3 }, { 7975, 10, -3 }, { 9475, 10, -3 }, { 6475, 10, -3 }, { 8475, 10, -3 }, { 9975, 10, -3 }, { 9475, 10, -3 }, { 15, 10, -1 }, { 1, 10, 0 }, { 6785, 10, -3 }, { 5165, 10, -3 }, { 4355, 10, -3 }, { 7595, 10, -3 }, { 7355, 10, -3 }, { 9785, 10, -3 }, { 70119, 10, -4 }, { 6165, 10, -3 }, { 5938, 10, -3 }, { 81649, 10, -4 }, { 105949, 10, -4 }, { 9785, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 131, 10, -2 }, { 38, 10, -2 }, { 119, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 13, 14, 15, 15, 17, 18, 20, 21 }, aid2 { 10, 11, 13, 14, 16, 16, 17, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 377, 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 7 }, { 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 3 }, { 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 4 }, { 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 00000000000000014000001E00140800000C0CC1980432C882D042008902A4D24B008200002502 002888818864CA0A203AC0959184218860900048C9C71C88C08E00008040000200000001008000 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-aminoacetic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone" }, { 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-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanylethanoic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H12N2O3.C2H5NO2/c1-15-13-8-7-11(16(18)19)9-12( 13)14(17)10-5-3-2-4-6-10;3-1-2(4)5/h2-9,15H,1H3;1,3H2,(H,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ULAPEJBHXDZXEU-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 "331.11682065" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H17N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2.C(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2.C(C(=O)O)N" }, { 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 { 138, 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 "331.11682065" } }, count { heavy-atom 24, 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 2, tautomers -1 } } }