PC-Compounds ::= { { id { id cid 644464 }, 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 }, element { o, o, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 12, 16, 13, 17, 6, 7, 18, 5, 6, 8, 7, 9, 10, 11, 12, 19, 13, 20, 14, 21, 15, 22, 14, 15, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 29789, 10, -4 }, { 87224, 10, -4 }, { 58507, 10, -4 }, { 53507, 10, -4 }, { 63507, 10, -4 }, { 50417, 10, -4 }, { 66597, 10, -4 }, { 46657, 10, -4 }, { 70356, 10, -4 }, { 40263, 10, -4 }, { 76751, 10, -4 }, { 36452, 10, -4 }, { 80562, 10, -4 }, { 33233, 10, -4 }, { 8378, 10, -3 }, { 2, 10, 0 }, { 97014, 10, -4 }, { 58507, 10, -4 }, { 48641, 10, -4 }, { 68372, 10, -4 }, { 38415, 10, -4 }, { 78599, 10, -4 }, { 27174, 10, -4 }, { 8984, 10, -3 }, { 21266, 10, -4 }, { 13931, 10, -4 }, { 18734, 10, -4 }, { 98279, 10, -4 }, { 103083, 10, -4 }, { 95748, 10, -4 } }, y { { -17403, 10, -4 }, { -17403, 10, -4 }, { 11203, 10, -4 }, { -4185, 10, -4 }, { -4185, 10, -4 }, { 5325, 10, -4 }, { 5325, 10, -4 }, { -12033, 10, -4 }, { -12033, 10, -4 }, { 7648, 10, -4 }, { 7648, 10, -4 }, { -9946, 10, -4 }, { -9946, 10, -4 }, { -39, 10, -4 }, { -39, 10, -4 }, { -15362, 10, -4 }, { -15362, 10, -4 }, { 17403, 10, -4 }, { -17907, 10, -4 }, { -17907, 10, -4 }, { 13566, 10, -4 }, { 13566, 10, -4 }, { 1273, 10, -4 }, { 1273, 10, -4 }, { -9292, 10, -4 }, { -14096, 10, -4 }, { -21431, 10, -4 }, { -21431, 10, -4 }, { -14096, 10, -4 }, { -9292, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, aid2 { 6, 7, 5, 6, 8, 7, 9, 10, 11, 12, 13, 14, 15, 14, 15 } } } } } }, 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 { 245, 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 2 }, { 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 2 }, { 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 '00000371C07230000000000000000000000000000001600000003060 0000000000005801FC00001E00100000000C0C819E0232C6F2C99400A003246244008288202122 20089920366C980C26E2C4B19B84302864D011C8E807B0D0F30E80400100000200000080020000 040000000000000000'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 "3,6-dimethoxy-9H-carbazole" }, { 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 "3,6-dimethoxy-9H-carbazole" }, { 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 "3,6-dimethoxy-9H-carbazole" }, { 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 "3,6-dimethoxy-9H-carbazole" }, { 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 "3,6-dimethoxy-9H-carbazole" }, { 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 "3,6-dimethoxy-9H-carbazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6- 14(12)15-13/h3-8,15H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YQKMWXHJSIEAEX-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 { 33, 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 "227.094628657" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H13NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "227.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)NC3=C2C=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)NC3=C2C=C(C=C3)OC" }, { 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 { 342, 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 "227.094628657" } }, count { heavy-atom 17, 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 } } }