PC-Compounds ::= { { id { id cid 56642880 }, 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 }, element { cl, cl, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 37, 10, 11, 13, 8, 9, 12, 7, 12, 15, 32, 10, 21, 22, 11, 23, 24, 25, 26, 27, 28, 13, 14, 29, 30, 31, 16, 17, 18, 33, 19, 34, 20, 20, 35, 36 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 12, rtop 13, rbottom 5, parity opposite, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 36106, 10, -4 }, { 0, 10, 0 }, { 36106, 10, -4 }, { 70747, 10, -4 }, { 53426, 10, -4 }, { 62087, 10, -4 }, { 53426, 10, -4 }, { 44766, 10, -4 }, { 53426, 10, -4 }, { 36106, 10, -4 }, { 44766, 10, -4 }, { 62087, 10, -4 }, { 70747, 10, -4 }, { 79407, 10, -4 }, { 53426, 10, -4 }, { 44766, 10, -4 }, { 62087, 10, -4 }, { 44766, 10, -4 }, { 62087, 10, -4 }, { 53426, 10, -4 }, { 40781, 10, -4 }, { 48751, 10, -4 }, { 59532, 10, -4 }, { 55547, 10, -4 }, { 3, 10, 0 }, { 33985, 10, -4 }, { 48751, 10, -4 }, { 40781, 10, -4 }, { 76307, 10, -4 }, { 84776, 10, -4 }, { 82507, 10, -4 }, { 48057, 10, -4 }, { 39397, 10, -4 }, { 67456, 10, -4 }, { 67456, 10, -4 }, { 53426, 10, -4 }, { 1, 10, 0 } }, y { { 62, 10, -2 }, { 35475, 10, -4 }, { 662, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 512, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 4645, 10, -3 }, { 4645, 10, -3 }, { 65123, 10, -4 }, { 72026, 10, -4 }, { 57277, 10, -4 }, { 50374, 10, -4 }, { 7595, 10, -3 }, { 7595, 10, -3 }, { 45831, 10, -4 }, { 481, 10, -2 }, { 56569, 10, -4 }, { 393, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 35475, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 343, 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 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 '00000371E07330000600000000000000000000000000000000003C40 00000000000000010000001E0218000000080EE1902633C083620400A800A67260009204002007 00198800A866880A2022819BB187200060980098C8071000000000000000020000000000000004 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 "(1Z)-1-[(3-chlorophenyl)hydrazono]-1-morpholino-propan-2-o ne;hydrochloride" }, { 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 "(1Z)-1-[(3-chlorophenyl)hydrazinylidene]-1-(4-morpholinyl) -2-propanone;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(3-chlorophenyl)hydrazinylidene]-1-morpholi n-4-ylpropan-2-one;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(3-chlorophenyl)hydrazinylidene]-1-morpholin-4-ylp ropan-2-one;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(3-chlorophenyl)hydrazinylidene]-1-morpholin-4-yl- propan-2-one;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(3-chlorophenyl)hydrazono]-1-morpholino-acetone;hy drochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H16ClN3O2.ClH/c1-10(18)13(17-5-7-19-8-6-17)16- 15-12-4-2-3-11(14)9-12;/h2-4,9,15H,5-8H2,1H3;1H/b16-13-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LCEKMYCWKGBIKW-UNVLYCKESA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.0697822" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H17Cl2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.20" }, { 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(=CC=C1)Cl)N2CCOCC2.Cl" }, { 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(=N/NC1=CC(=CC=C1)Cl)/N2CCOCC2.Cl" }, { 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 { 539, 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 "317.0697822" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }