PC-Compounds ::= { { id { id cid 68832 }, 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 }, element { cl, cl, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 17, 19, 8, 11, 15, 10, 12, 9, 19, 7, 11, 15, 9, 14, 10, 13, 12, 23, 24, 17, 18, 16, 25, 26, 19, 27, 20, 21, 28, 22, 29, 22, 30, 31 }, order { single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 64641, 10, -4 }, { 2, 10, 0 }, { 58374, 10, -4 }, { 63374, 10, -4 }, { 37234, 10, -4 }, { 74235, 10, -4 }, { 69517, 10, -4 }, { 49365, 10, -4 }, { 47139, 10, -4 }, { 53374, 10, -4 }, { 67384, 10, -4 }, { 69609, 10, -4 }, { 49036, 10, -4 }, { 41839, 10, -4 }, { 59734, 10, -4 }, { 31862, 10, -4 }, { 54669, 10, -4 }, { 39063, 10, -4 }, { 29544, 10, -4 }, { 5033, 10, -3 }, { 34725, 10, -4 }, { 40358, 10, -4 }, { 75195, 10, -4 }, { 73475, 10, -4 }, { 43288, 10, -4 }, { 5526, 10, -3 }, { 27334, 10, -4 }, { 35571, 10, -4 }, { 53822, 10, -4 }, { 28542, 10, -4 }, { 37668, 10, -4 } }, y { { 1977, 10, -3 }, { -5391, 10, -4 }, { -18661, 10, -4 }, { 3246, 10, -4 }, { -1349, 10, -4 }, { -21525, 10, -4 }, { -30275, 10, -4 }, { -14322, 10, -4 }, { -4573, 10, -4 }, { 3246, 10, -4 }, { -14322, 10, -4 }, { -4573, 10, -4 }, { 12255, 10, -4 }, { -21524, 10, -4 }, { -28508, 10, -4 }, { -1853, 10, -3 }, { 20518, 10, -4 }, { 13003, 10, -4 }, { -8375, 10, -4 }, { 29527, 10, -4 }, { 22012, 10, -4 }, { 30275, 10, -4 }, { -7263, 10, -4 }, { 275, 10, -4 }, { -27552, 10, -4 }, { -328, 10, -2 }, { -22765, 10, -4 }, { 788, 10, -3 }, { 3465, 10, -3 }, { 22476, 10, -4 }, { 35861, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 7, 8, 8, 13, 13, 14, 16, 17, 18, 20, 21 }, aid2 { 11, 15, 9, 19, 7, 11, 15, 9, 14, 17, 18, 16, 19, 20, 21, 22, 22 } } } } } }, 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 { 446, 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 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 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 '00000371C07380000600000000000000000000000001600000003C40 0000040000000081F000001C02080000000C0AC11F2435D0970C1000A2032663640092802B3197 A01DD8203876988868E2C19B91942008608802C8C8271080C00E00000000000100000000000000 020000000000000000'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 "12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8. 4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene" }, { 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 "12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8. 4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene" }, { 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 "12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8. 4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene" }, { 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 "12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8. 4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene" }, { 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 "12-chloranyl-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo [8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene" }, { 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 "12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8. 4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H9Cl2N5/c16-10-4-2-1-3-9(10)14-15-11(5-6-12(17 )20-15)22-8-19-21-13(22)7-18-14/h1-6,8H,7H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FOWABKOXWTZAKY-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 { 31, 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 "329.0235007" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H9Cl2N5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=NN=CN2C3=C(C(=N1)C4=CC=CC=C4Cl)N=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=NN=CN2C3=C(C(=N1)C4=CC=CC=C4Cl)N=C(C=C3)Cl" }, { 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 { 56, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.0235007" } }, count { heavy-atom 22, 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 } } }