PC-Compounds ::= { { id { id cid 4617778 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 16, 5, 5, 17, 10, 16, 17, 24, 17, 25, 26, 9, 11, 12, 10, 18, 13, 14, 19, 15, 20, 14, 21, 22, 16, 23 }, order { double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 20, right 15, rtop 16, rbottom 23, parity any, type planar } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -595, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -2095, 10, -3 }, { 3405, 10, -3 }, { -2095, 10, -3 }, { -3595, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { 2215, 10, -3 }, { -215, 10, -3 }, { 715, 10, -3 }, { 2215, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -2405, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 13 }, aid2 { 9, 11, 10, 13, 14, 15, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 348, 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 2 }, { 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 '00000371C07338000000000000000000000000000000000000003000 00000000000000010000001E00140000000C0881980031C082D040008902255253008200002002 002888000064CA88202280919180200060952208C9871080000E00000040000000000000008000 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 "N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide" }, { 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 "N-carbamoyl-3-(3-nitrophenyl)-2-propenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-aminocarbonyl-3-(3-nitrophenyl)prop-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-carbamoyl-3-(3-nitrophenyl)acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H9N3O4/c11-10(15)12-9(14)5-4-7-2-1-3-8(6-7)13( 16)17/h1-6H,(H3,11,12,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CVAPZRXTONIIRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "235.05930578" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H9N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "235.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC(=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 { 118, 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 "235.05930578" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }