PC-Compounds ::= { { id { id cid 56642896 }, 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, 42, 43, 44 }, element { cl, o, n, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 44, 18, 20, 6, 7, 10, 5, 8, 9, 14, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 31, 32, 12, 13, 15, 33, 16, 34, 18, 35, 17, 36, 17, 37, 38, 19, 21, 39, 21, 22, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 14, rtop 18, rbottom 35, parity same, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 73997, 10, -4 }, { 22077, 10, -4 }, { 22647, 10, -4 }, { 22647, 10, -4 }, { 22647, 10, -4 }, { 13987, 10, -4 }, { 31307, 10, -4 }, { 13987, 10, -4 }, { 31307, 10, -4 }, { 22647, 10, -4 }, { 31307, 10, -4 }, { 39968, 10, -4 }, { 31307, 10, -4 }, { 13987, 10, -4 }, { 48628, 10, -4 }, { 39968, 10, -4 }, { 48628, 10, -4 }, { 13987, 10, -4 }, { 5897, 10, -4 }, { 18987, 10, -4 }, { 8987, 10, -4 }, { 24865, 10, -4 }, { 11866, 10, -4 }, { 7881, 10, -4 }, { 37413, 10, -4 }, { 33428, 10, -4 }, { 7881, 10, -4 }, { 11866, 10, -4 }, { 33428, 10, -4 }, { 37413, 10, -4 }, { 20526, 10, -4 }, { 16541, 10, -4 }, { 39968, 10, -4 }, { 25938, 10, -4 }, { 8617, 10, -4 }, { 53997, 10, -4 }, { 39968, 10, -4 }, { 53997, 10, -4 }, { 0, 10, 0 }, { 5342, 10, -4 }, { 19849, 10, -4 }, { 28509, 10, -4 }, { 2988, 10, -3 }, { 83997, 10, -4 } }, y { { 52347, 10, -4 }, { 22617, 10, -4 }, { 73494, 10, -4 }, { 53494, 10, -4 }, { 43494, 10, -4 }, { 68494, 10, -4 }, { 68494, 10, -4 }, { 58494, 10, -4 }, { 58494, 10, -4 }, { 83494, 10, -4 }, { 88494, 10, -4 }, { 83494, 10, -4 }, { 98494, 10, -4 }, { 38494, 10, -4 }, { 88494, 10, -4 }, { 103494, 10, -4 }, { 98494, 10, -4 }, { 28494, 10, -4 }, { 22617, 10, -4 }, { 13106, 10, -4 }, { 13106, 10, -4 }, { 5016, 10, -4 }, { 74321, 10, -4 }, { 67418, 10, -4 }, { 67418, 10, -4 }, { 74321, 10, -4 }, { 59571, 10, -4 }, { 52668, 10, -4 }, { 52668, 10, -4 }, { 59571, 10, -4 }, { 89321, 10, -4 }, { 82418, 10, -4 }, { 77294, 10, -4 }, { 101594, 10, -4 }, { 41594, 10, -4 }, { 85394, 10, -4 }, { 109694, 10, -4 }, { 101594, 10, -4 }, { 24532, 10, -4 }, { 809, 10, -3 }, { 1372, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 52347, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 12, 13, 15, 16, 18, 19, 20 }, aid2 { 18, 20, 12, 13, 15, 16, 17, 17, 19, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 333, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B20000400000000000000000000000001200000003C40 0000000000000001C000001E00080000000C04C19804320483000440A802B07300049208002420 001888012E0CD80C66B284B51B963928E4C81188A9879880000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methyl-2-furyl)methani mine;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-methyl-2-furanyl)-N-[4-(phenylmethyl)-1-piperazin yl]methanimine;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfu ran-2-yl)methanimine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)metha nimine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-methylfuran-2-yl)-N-[4-(phenylmethyl)piperazin-1- yl]methanimine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-(4-benzylpiperazino)-[(5-methyl-2-furyl)methylene]amin e;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H21N3O.ClH/c1-15-7-8-17(21-15)13-18-20-11-9-19 (10-12-20)14-16-5-3-2-4-6-16;/h2-8,13H,9-12,14H2,1H3;1H/b18-13+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SAFQKALFEHUANQ-PUBYZPQMSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.1451400" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H22ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(O1)C=NN2CCN(CC2)CC3=CC=CC=C3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(O1)/C=N/N2CCN(CC2)CC3=CC=CC=C3.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 32, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.1451400" } }, count { heavy-atom 22, 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 } } }