PC-Compounds ::= { { id { id cid 50921686 }, 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, 42, 43, 44, 45 }, element { in, cl, cl, cl, n, n, n, n, n, 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, h, h, h, h }, charge { { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 2, 3, 4, 10, 16, 36, 7, 11, 18, 16, 20, 18, 23, 11, 12, 26, 13, 27, 14, 28, 29, 15, 30, 31, 15, 32, 33, 34, 35, 17, 19, 37, 22, 21, 38, 21, 39, 40, 24, 41, 25, 42, 43, 25, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 13, below 27, 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, 42, 43, 44, 45 }, conformers { { x { { 4434, 10, -3 }, { 53001, 10, -4 }, { 3568, 10, -3 }, { 4434, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 627, 10, -2 }, { 43301, 10, -4 }, { 72097, 10, -4 }, { 68112, 10, -4 }, { 42565, 10, -4 }, { 4655, 10, -3 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 51962, 10, -4 }, { 74651, 10, -4 }, { 88681, 10, -4 }, { 74651, 10, -4 }, { 88681, 10, -4 }, { 1403, 10, -3 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 } }, y { { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 6975, 10, -3 }, { 5975, 10, -3 }, { 5475, 10, -3 }, { 8475, 10, -3 }, { 6975, 10, -3 }, { 5975, 10, -3 }, { 5475, 10, -3 }, { 5475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3975, 10, -3 }, { 7475, 10, -3 }, { 6975, 10, -3 }, { 5975, 10, -3 }, { 7475, 10, -3 }, { 8975, 10, -3 }, { 8475, 10, -3 }, { 5475, 10, -3 }, { 7475, 10, -3 }, { 5975, 10, -3 }, { 6975, 10, -3 }, { 6285, 10, -3 }, { 5165, 10, -3 }, { 53673, 10, -4 }, { 60576, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 7285, 10, -3 }, { 6355, 10, -3 }, { 7165, 10, -3 }, { 9595, 10, -3 }, { 8785, 10, -3 }, { 4855, 10, -3 }, { 79499, 10, -4 }, { 79499, 10, -4 }, { 5665, 10, -3 }, { 7285, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 11, 16, 17, 19, 20 }, aid2 { 16, 20, 5, 6, 17, 19, 21, 21 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, 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 { 423, 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 1 }, { 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 4 }, { 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 '00000371E07B80000600000000010000000000000000000000003C40 80000000000000018000001C00180000000828C112043DB092C81000A200326764008280293102 2009D8A03864988860E2C09991942008689002C8C8271000000000000000000000000000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]pyridin-2-amine;t richloroindigane" }, { 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 "N-[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-2-pyridinamine;t richloroindigane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexy l]pyridin-2-amine;trichloroindigane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-am ine;trichloroindigane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-am ine;tris(chloranyl)indigane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-(2-pyridyl)amine;t richloroindigane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H20N5.3ClH.In/c1-2-8-14(20-21-16-10-4-6-12-18- 16)13(7-1)19-15-9-3-5-11-17-15;;;;/h3-6,9-11,13-14H,1-2,7-8,12H2,(H,17,19);3*1 H;/q-1;;;;+3/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PUBCBXJCAXYXSA-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.982308" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H20Cl3InN5-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(C(C1)NC2=CC=CC=N2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(C(C1)NC2=CC=CC=N2)N=NC3=CC=CC[N-]3.Cl[In](Cl)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 { 506, 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 "501.982308" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }