PC-Compounds ::= { { id { id cid 649353 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 3, 9, 11, 10, 12, 14, 13, 9, 14, 6, 10, 12, 24, 25, 9, 10, 13, 15, 26, 27, 16, 28, 29, 17, 18, 19, 20, 21, 30, 22, 31, 24, 32, 25, 33, 23, 34, 23, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, double, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 52462, 10, -4 }, { 79244, 10, -4 }, { 46626, 10, -4 }, { 70584, 10, -4 }, { 72676, 10, -4 }, { 82564, 10, -4 }, { 11597, 10, -3 }, { 61924, 10, -4 }, { 61924, 10, -4 }, { 70584, 10, -4 }, { 49355, 10, -4 }, { 86615, 10, -4 }, { 52462, 10, -4 }, { 79244, 10, -4 }, { 3957, 10, -3 }, { 964, 10, -2 }, { 36464, 10, -4 }, { 32892, 10, -4 }, { 103078, 10, -4 }, { 99506, 10, -4 }, { 26678, 10, -4 }, { 23107, 10, -4 }, { 2, 10, 0 }, { 112863, 10, -4 }, { 109291, 10, -4 }, { 55493, 10, -4 }, { 49561, 10, -4 }, { 50536, 10, -4 }, { 84614, 10, -4 }, { 40604, 10, -4 }, { 34818, 10, -4 }, { 101152, 10, -4 }, { 95366, 10, -4 }, { 24752, 10, -4 }, { 18966, 10, -4 }, { 13933, 10, -4 }, { 117004, 10, -4 }, { 111218, 10, -4 } }, y { { 2831, 10, -4 }, { -10217, 10, -4 }, { -5217, 10, -4 }, { 4783, 10, -4 }, { -24935, 10, -4 }, { -25965, 10, -4 }, { -10701, 10, -4 }, { -10217, 10, -4 }, { -217, 10, -4 }, { -15217, 10, -4 }, { 12336, 10, -4 }, { -16888, 10, -4 }, { -13264, 10, -4 }, { -217, 10, -4 }, { 14398, 10, -4 }, { -14825, 10, -4 }, { 23903, 10, -4 }, { 6955, 10, -4 }, { -22268, 10, -4 }, { -532, 10, -3 }, { 25965, 10, -4 }, { 9017, 10, -4 }, { 18522, 10, -4 }, { -20206, 10, -4 }, { -3258, 10, -4 }, { 13209, 10, -4 }, { 18532, 10, -4 }, { -19157, 10, -4 }, { 2883, 10, -4 }, { 28518, 10, -4 }, { 1062, 10, -4 }, { -28162, 10, -4 }, { -705, 10, -4 }, { 31859, 10, -4 }, { 4403, 10, -4 }, { 19801, 10, -4 }, { -24821, 10, -4 }, { 2635, 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, aromatic }, aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 3, 9, 10, 12, 14, 13, 9, 14, 6, 10, 12, 24, 25, 9, 10, 13, 17, 18, 19, 20, 21, 22, 24, 25, 23, 23 } } } } } }, 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 { 449, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 '00000371C07B8000000000000000000000000000000162C000003C58 8000000000005801FE00001C00080000000C00C11B043DB0DF0C1800A2023267640092842B3182 A01DD8203864988828E2C0D9D184A408688802C8C8271080000E00000000000000000000000000 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 "10-benzyl-5-(4-pyridyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0 .02,6]dodeca-1(9),2,4,7,11-pentaene" }, { 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 "10-(phenylmethyl)-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricy clo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene" }, { 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 "10-benzyl-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3. 0.02,6]dodeca-1(9),2,4,7,11-pentaene" }, { 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 "10-benzyl-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3. 0.02,6]dodeca-1(9),2,4,7,11-pentaene" }, { 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 "10-(phenylmethyl)-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricy clo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene" }, { 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 "10-benzyl-5-(4-pyridyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0 .02,6]dodeca-1(9),2,4,7,11-pentaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H13N7/c1-2-4-13(5-3-1)11-25-17-15(10-21-25)18- 23-22-16(24(18)12-20-17)14-6-8-19-9-7-14/h1-10,12H,11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JQGMGAWIZLDXIL-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 { 27, 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 "327.12324344" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H13N7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "327.3" }, { 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)CN2C3=C(C=N2)C4=NN=C(N4C=N3)C5=CC=NC=C5" }, { 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)CN2C3=C(C=N2)C4=NN=C(N4C=N3)C5=CC=NC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 738, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "327.12324344" } }, count { heavy-atom 25, 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 } } }