PC-Compounds ::= { { id { id cid 16189509 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 44, 16, 53, 5, 7, 10, 6, 8, 11, 6, 9, 26, 27, 28, 8, 29, 30, 31, 32, 13, 33, 34, 12, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 16, 17, 18, 19, 20, 21, 43, 23, 45, 24, 46, 22, 47, 22, 48, 49, 25, 50, 25, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 26, parity any, type tetrahedral } }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 25369, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 9136, 10, -3 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 } }, y { { -25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -37, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 456, 10, -2 }, { 6, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 144, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 9, 16, 17, 18, 19, 20, 21, 23, 24, 22, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 373, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 80000000000000014000001E00000800000C2CE198063006830002008002204200008200002020 000888000E0C8808762282911394700866C011889807B0C0A00E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]met hyl]phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]met hyl]phenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]met hyl]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]met hyl]phenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]met hyl]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[3-(2-hydroxyethyl)-4-phenethyl-piperazino]methyl]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H28N2O2/c24-15-11-20-17-22(16-19-8-4-5-9-21(19 )25)13-14-23(20)12-10-18-6-2-1-3-7-18/h1-9,20,24-25H,10-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NAEHUUGKOQIUMO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "340.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(C(CN1CC2=CC=CC=C2O)CCO)CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(C(CN1CC2=CC=CC=C2O)CCO)CCC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 469, 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 "340.215078140" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }