PC-Compounds ::= { { id { id cid 176408 }, 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 }, element { o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 20, 26, 4, 9, 10, 7, 13, 15, 14, 10, 15, 13, 17, 17, 15, 34, 35, 12, 27, 28, 11, 13, 14, 16, 29, 30, 31, 18, 19, 20, 21, 32, 22, 33, 23, 24, 36, 24, 37, 25, 38, 39, 26, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 93937, 10, -4 }, { 4889, 10, -3 }, { 75673, 10, -4 }, { 43054, 10, -4 }, { 67012, 10, -4 }, { 69104, 10, -4 }, { 83043, 10, -4 }, { 84333, 10, -4 }, { 45783, 10, -4 }, { 58352, 10, -4 }, { 58352, 10, -4 }, { 35998, 10, -4 }, { 67012, 10, -4 }, { 4889, 10, -3 }, { 75673, 10, -4 }, { 32892, 10, -4 }, { 78992, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 83992, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 79924, 10, -4 }, { 26678, 10, -4 }, { 87356, 10, -4 }, { 96016, 10, -4 }, { 51922, 10, -4 }, { 45989, 10, -4 }, { 2986, 10, -3 }, { 35793, 10, -4 }, { 46964, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 84333, 10, -4 }, { 89702, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 7386, 10, -3 }, { 24752, 10, -4 }, { 86708, 10, -4 }, { 10168, 10, -3 } }, y { { -31902, 10, -4 }, { 66, 10, -2 }, { -6447, 10, -4 }, { -1447, 10, -4 }, { 8553, 10, -4 }, { -21166, 10, -4 }, { -13118, 10, -4 }, { 8553, 10, -4 }, { 16105, 10, -4 }, { 3553, 10, -4 }, { -6447, 10, -4 }, { 18167, 10, -4 }, { -11447, 10, -4 }, { -9495, 10, -4 }, { 3553, 10, -4 }, { 27673, 10, -4 }, { -22196, 10, -4 }, { 29735, 10, -4 }, { 35116, 10, -4 }, { -30856, 10, -4 }, { 3924, 10, -3 }, { 44621, 10, -4 }, { -39992, 10, -4 }, { 46683, 10, -4 }, { -46683, 10, -4 }, { -41683, 10, -4 }, { 16979, 10, -4 }, { 22302, 10, -4 }, { 17294, 10, -4 }, { 11971, 10, -4 }, { -15388, 10, -4 }, { 2512, 10, -3 }, { 33837, 10, -4 }, { 14753, 10, -4 }, { 5453, 10, -4 }, { 40519, 10, -4 }, { 49236, 10, -4 }, { -41281, 10, -4 }, { 52576, 10, -4 }, { -52849, 10, -4 }, { -44205, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 10, 11, 11, 16, 16, 18, 19, 20, 21, 22, 23, 25 }, aid2 { 20, 26, 4, 10, 7, 13, 15, 14, 10, 15, 13, 17, 17, 11, 13, 14, 18, 19, 21, 22, 23, 24, 24, 25, 26 } } } } } }, 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 { 488, 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 6 }, { 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 '00000371C07BA000000000000000000000000000000162C480003C40 0000000000005801FE00001E00180000000C04E19B063DB4DE481440AA02BA77E404928C2B27A0 A01DD821AE4CD88E2EB2C4FD7B87BD28FCC813D8A9A79891820E00000000000000000000000000 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 "4-(2-furyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricycl o[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine" }, { 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 "4-(2-furanyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricy clo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine" }, { 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 "4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatric yclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine" }, { 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 "4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatric yclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine" }, { 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 "4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatric yclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine" }, { 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 "[4-(2-furyl)-10-phenethyl-3,5,6,8,10,11-hexazatricyclo[7.3 .0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2- 1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UTLPKQYUXOEJIL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.13380813" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H15N7O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.13380813" } }, count { heavy-atom 26, 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 } } }