PC-Compounds ::= { { id { id cid 56695427 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 14, 15, 16, 6, 7, 24, 8, 14, 25, 13, 9, 10, 11, 12, 11, 20, 12, 21, 22, 23, 15, 16, 17, 18, 19, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { double, double, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 } }, y { { 275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -156, 10, -2 }, { 306, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10 }, aid2 { 9, 10, 11, 12, 11, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 38, 10, 1 } }, { 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 5 }, { 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 5 }, { 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 '00000371C07330000000000000000000000000000000000000003000 00000000000000010000001E0018000000080C81900032C082E20000A801A57250009204002102 00188801206488082032C89191842008609C00C8C8071000000000008000000000000001000000 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-[4-[2-(1-acetyl-2-oxo-propylidene)hydrazino]phenyl]aceta mide" }, { 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-[4-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]aceta mide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]pheny l]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]aceta mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-[2,4-bis(oxidanylidene)pentan-3-ylidene]hydrazinyl ]phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[N '-(1-acetyl-2-keto-propylidene)hydrazino]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H15N3O3/c1-8(17)13(9(2)18)16-15-12-6-4-11(5-7- 12)14-10(3)19/h4-7,15H,1-3H3,(H,14,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZJHLNKNAPWVOCV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 13, 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 "261.11134135" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H15N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C(=NNC1=CC=C(C=C1)NC(=O)C)C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C(=NNC1=CC=C(C=C1)NC(=O)C)C(=O)C" }, { 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 { 876, 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 "261.11134135" } }, count { heavy-atom 19, 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 } } }