PC-Compounds ::= { { id { id cid 53301680 }, 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 }, element { o, o, n, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 16, 23, 8, 11, 13, 6, 12, 17, 7, 12, 7, 9, 12, 32, 10, 14, 11, 15, 16, 33, 34, 18, 35, 19, 36, 37, 38, 20, 39, 40, 19, 41, 42, 21, 22, 24, 43, 25, 44, 27, 28, 26, 45, 26, 46, 47, 29, 48, 30, 49, 31, 50, 31, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 12, below 32, 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 }, conformers { { x { { 55834, 10, -4 }, { 83563, 10, -4 }, { 58563, 10, -4 }, { 4997, 10, -3 }, { 6535, 10, -3 }, { 55862, 10, -4 }, { 65367, 10, -4 }, { 52727, 10, -4 }, { 43265, 10, -4 }, { 43265, 10, -4 }, { 52727, 10, -4 }, { 55834, 10, -4 }, { 68563, 10, -4 }, { 34605, 10, -4 }, { 34605, 10, -4 }, { 73563, 10, -4 }, { 3997, 10, -3 }, { 25944, 10, -4 }, { 25944, 10, -4 }, { 34985, 10, -4 }, { 4, 10, 0 }, { 24985, 10, -4 }, { 88563, 10, -4 }, { 35015, 10, -4 }, { 2, 10, 0 }, { 25015, 10, -4 }, { 83563, 10, -4 }, { 98563, 10, -4 }, { 88563, 10, -4 }, { 103563, 10, -4 }, { 98563, 10, -4 }, { 58852, 10, -4 }, { 74389, 10, -4 }, { 67487, 10, -4 }, { 34605, 10, -4 }, { 34605, 10, -4 }, { 67737, 10, -4 }, { 7464, 10, -3 }, { 3414, 10, -3 }, { 41036, 10, -4 }, { 20575, 10, -4 }, { 20575, 10, -4 }, { 462, 10, -2 }, { 21876, 10, -4 }, { 38124, 10, -4 }, { 138, 10, -2 }, { 21924, 10, -4 }, { 77363, 10, -4 }, { 101663, 10, -4 }, { 85463, 10, -4 }, { 109763, 10, -4 }, { 101663, 10, -4 } }, y { { -2607, 10, -3 }, { -17178, 10, -4 }, { -8518, 10, -4 }, { 17135, 10, -4 }, { 12108, 10, -4 }, { 25215, 10, -4 }, { 22108, 10, -4 }, { -471, 10, -4 }, { -3518, 10, -4 }, { -13518, 10, -4 }, { -16565, 10, -4 }, { 9035, 10, -4 }, { -8518, 10, -4 }, { 1482, 10, -4 }, { -18518, 10, -4 }, { -17178, 10, -4 }, { 17152, 10, -4 }, { -3518, 10, -4 }, { -13518, 10, -4 }, { 25821, 10, -4 }, { 34473, 10, -4 }, { 25838, 10, -4 }, { -25838, 10, -4 }, { 43142, 10, -4 }, { 34507, 10, -4 }, { 43159, 10, -4 }, { -34499, 10, -4 }, { -25838, 10, -4 }, { -43159, 10, -4 }, { -34499, 10, -4 }, { -43159, 10, -4 }, { 491, 10, -4 }, { -6397, 10, -4 }, { -2412, 10, -4 }, { 7682, 10, -4 }, { -24718, 10, -4 }, { -19299, 10, -4 }, { -23284, 10, -4 }, { 15042, 10, -4 }, { 11045, 10, -4 }, { -418, 10, -4 }, { -16618, 10, -4 }, { 34462, 10, -4 }, { 20474, 10, -4 }, { 48506, 10, -4 }, { 34518, 10, -4 }, { 48534, 10, -4 }, { -34499, 10, -4 }, { -20469, 10, -4 }, { -48528, 10, -4 }, { -34499, 10, -4 }, { -48528, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 8, 9, 9, 10, 14, 15, 18, 20, 20, 21, 22, 23, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 6, 12, 7, 12, 7, 12, 10, 14, 15, 18, 19, 19, 21, 22, 24, 25, 27, 28, 26, 26, 29, 30, 31, 31 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 593, 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 5 }, { 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 0 }, { 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 '00000371E07BB000000000000000000000000000000162C000003060 C000000000005801D400001E00080000000C2CE19B06311687080400AA022372340082080324A0 801DC8013E0CC88E663284BD1B973928E4C61398A9879CC9808E80000000001000000000000000 200000000000000000'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 "3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)isoindolin-1-o ne" }, { 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-(2-phenoxyethyl)-3-[1-(phenylmethyl)-5-tetrazolyl]-3H-is oindol-1-one" }, { 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 "3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-iso indol-1-one" }, { 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 "3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1 -one" }, { 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-(2-phenoxyethyl)-3-[1-(phenylmethyl)-1,2,3,4-tetrazol-5- yl]-3H-isoindol-1-one" }, { 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 "3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)isoindolin-1-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H21N5O2/c30-24-21-14-8-7-13-20(21)22(28(24)15- 16-31-19-11-5-2-6-12-19)23-25-26-27-29(23)17-18-9-3-1-4-10-18/h1-14,22H,15-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AWGVHBOXXVRNBD-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 { 36, 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 "411.16952493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CN2C(=NN=N2)C3C4=CC=CC=C4C(=O)N3CCOC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CN2C(=NN=N2)C3C4=CC=CC=C4C(=O)N3CCOC5=CC=CC=C5" }, { 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 { 731, 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 "411.16952493" } }, count { heavy-atom 31, 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 } } }