PC-Compounds ::= { { id { id cid 4463 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 14, 6, 9, 10, 11, 14, 26, 9, 17, 10, 18, 7, 8, 21, 8, 22, 23, 24, 25, 11, 12, 13, 14, 15, 16, 19, 20, 27, 17, 28, 29, 20, 30, 31, 32, 33, 34 }, order { double, single, single, single, single, single, single, double, single, single, 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 } }, 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 }, conformers { { x { { 58169, 10, -4 }, { 4883, 10, -3 }, { 4383, 10, -3 }, { 32295, 10, -4 }, { 65365, 10, -4 }, { 4883, 10, -3 }, { 4383, 10, -3 }, { 5383, 10, -3 }, { 3982, 10, -3 }, { 5784, 10, -3 }, { 37595, 10, -4 }, { 60065, 10, -4 }, { 2769, 10, -3 }, { 5383, 10, -3 }, { 6997, 10, -3 }, { 2, 10, 0 }, { 22318, 10, -4 }, { 75342, 10, -4 }, { 25578, 10, -4 }, { 7766, 10, -3 }, { 42841, 10, -4 }, { 38004, 10, -4 }, { 42753, 10, -4 }, { 54906, 10, -4 }, { 59656, 10, -4 }, { 4114, 10, -3 }, { 7128, 10, -3 }, { 14083, 10, -4 }, { 17789, 10, -4 }, { 79871, 10, -4 }, { 31638, 10, -4 }, { 24268, 10, -4 }, { 19518, 10, -4 }, { 83578, 10, -4 } }, y { { 24788, 10, -4 }, { -6128, 10, -4 }, { 15779, 10, -4 }, { -8991, 10, -4 }, { -8991, 10, -4 }, { -16128, 10, -4 }, { -24788, 10, -4 }, { -24788, 10, -4 }, { -1789, 10, -4 }, { -1789, 10, -4 }, { 796, 10, -3 }, { 796, 10, -3 }, { 11184, 10, -4 }, { 15778, 10, -4 }, { 11183, 10, -4 }, { 4158, 10, -4 }, { -5997, 10, -4 }, { -5998, 10, -4 }, { 20958, 10, -4 }, { 4158, 10, -4 }, { -14523, 10, -4 }, { -22668, 10, -4 }, { -30894, 10, -4 }, { -30894, 10, -4 }, { -22668, 10, -4 }, { 21365, 10, -4 }, { 17244, 10, -4 }, { 6008, 10, -4 }, { -10232, 10, -4 }, { -10232, 10, -4 }, { 22268, 10, -4 }, { 27018, 10, -4 }, { 19648, 10, -4 }, { 6008, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 9, 10, 11, 12, 13, 15, 16, 18 }, aid2 { 9, 17, 10, 18, 11, 12, 13, 15, 16, 20, 17, 20 } } } } } }, 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 { 397, 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 1 }, { 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 '00000371C073A0000000000000000000000018000000000000002C58 0000058000000001E000001E00100000000C28C19A043FF093C81000A802377774008280293512 2009D8213874D88860FAC0DD91942188688402C8C9E61801000E00000000000000000000000000 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 "2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8 ]pentadeca-1(11),3,5,7,12,14-hexaen-10-one" }, { 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 "2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8 ]pentadeca-1(11),3,5,7,12,14-hexaen-10-one" }, { 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 "2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one" }, { 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 "2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8 ]pentadeca-1(11),3,5,7,12,14-hexaen-10-one" }, { 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 "2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8 ]pentadeca-1(11),3,5,7,12,14-hexaen-10-one" }, { 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 "2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8 ]pentadeca-1(11),3,5,7,12,14-hexaen-10-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-1 6-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NQDJXKOVJZTUJA-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.11676108" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H14N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4" }, { 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 { 581, 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 "266.11676108" } }, count { heavy-atom 20, 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 2 } } }