PC-Compounds ::= { { id { id cid 69367168 }, 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 { cl, o, o, 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, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 21, 15, 24, 19, 25, 8, 10, 11, 12, 12, 13, 8, 20, 14, 20, 9, 13, 14, 16, 17, 26, 27, 28, 29, 15, 18, 19, 21, 30, 22, 31, 19, 32, 33, 23, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 8, top 10, bottom 11, below 12, parity any, type tetrahedral } }, 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 { { 4, 10, 0 }, { 75022, 10, -4 }, { 7518, 10, -3 }, { 4, 10, 0 }, { 5732, 10, -3 }, { 31405, 10, -4 }, { 39728, 10, -4 }, { 4, 10, 0 }, { 4866, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 4866, 10, -3 }, { 5732, 10, -3 }, { 485, 10, -2 }, { 6642, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { 5748, 10, -3 }, { 66501, 10, -4 }, { 31271, 10, -4 }, { 35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 8374, 10, -3 }, { 75219, 10, -4 }, { 3, 10, 0 }, { 238, 10, -2 }, { 3, 10, 0 }, { 4866, 10, -3 }, { 462, 10, -2 }, { 219, 10, -2 }, { 57456, 10, -4 }, { 25842, 10, -4 }, { 138, 10, -2 }, { 219, 10, -2 }, { 80702, 10, -4 }, { 89145, 10, -4 }, { 86778, 10, -4 }, { 69019, 10, -4 }, { 75243, 10, -4 }, { 81419, 10, -4 } }, y { { 37546, 10, -4 }, { -7064, 10, -4 }, { -27546, 10, -4 }, { 2905, 10, -4 }, { 2905, 10, -4 }, { -12043, 10, -4 }, { -27138, 10, -4 }, { -7095, 10, -4 }, { -12095, 10, -4 }, { 11565, 10, -4 }, { 2905, 10, -4 }, { 7905, 10, -4 }, { -7095, 10, -4 }, { -2251, 10, -3 }, { -12164, 10, -4 }, { 20226, 10, -4 }, { 11565, 10, -4 }, { -27788, 10, -4 }, { -2258, 10, -3 }, { -21959, 10, -4 }, { 28886, 10, -4 }, { 20226, 10, -4 }, { 28886, 10, -4 }, { -11963, 10, -4 }, { -37546, 10, -4 }, { 9105, 10, -4 }, { 2905, 10, -4 }, { -3295, 10, -4 }, { 14105, 10, -4 }, { 20226, 10, -4 }, { 6196, 10, -4 }, { -33988, 10, -4 }, { -24953, 10, -4 }, { 20226, 10, -4 }, { 34255, 10, -4 }, { -17368, 10, -4 }, { -15001, 10, -4 }, { -6558, 10, -4 }, { -3757, 10, -3 }, { -43746, 10, -4 }, { -37522, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 6, 7, 7, 8, 9, 9, 10, 10, 13, 14, 15, 16, 17, 18, 21, 22 }, aid2 { 11, 8, 20, 14, 20, 9, 13, 14, 16, 17, 15, 18, 19, 21, 22, 19, 23, 23 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 521, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000400000000000000000000000000000000003C60 81000000000000B1F400001E02000000000C0E819E2637F6F7081400A003266364008288293127 A009D8203FEE988F2E62C5FBDB85342A6EC01BCAE827B0D0130E2040010206025000408002040C 04A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-chlorophenyl)-10,11-dimethoxy-6-methyl-2,4,8-triaza-6 -azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-chlorophenyl)-10,11-dimethoxy-6-methyl-2,4,8-triaza-6 -azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-chlorophenyl)-10,11-dimethoxy-6-methyl-2,4,8-triaza-6 -azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-chlorophenyl)-10,11-dimethoxy-6-methyl-2,4,8-triaza-6 -azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-chlorophenyl)-10,11-dimethoxy-6-methyl-2,4,8-triaza-6 -azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-chlorophenyl)-10,11-dimethoxy-6-methyl-2,4,8-triaza-6 -azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H16ClN4O2/c1-23(12-6-4-5-11(19)7-12)10-22-16-1 5-13(20-9-21-18(15)23)8-14(24-2)17(16)25-3/h4-10H,1-3H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QVLDKNJEDHGWPR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.0961785" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H16ClN4O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[N+]1(C=NC2=C3C1=NC=NC3=CC(=C2OC)OC)C4=CC(=CC=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[N+]1(C=NC2=C3C1=NC=NC3=CC(=C2OC)OC)C4=CC(=CC=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 566, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.0961785" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }