PC-Compounds ::= { { id { id cid 5242309 }, 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 6, value -1 }, { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 10, 11, 17, 14, 18, 14, 17, 23, 40, 11, 12, 26, 13, 27, 15, 28, 29, 16, 30, 31, 19, 16, 32, 33, 34, 35, 21, 20, 36, 37, 22, 38, 22, 39, 24, 41, 42, 25, 43, 25, 44, 45 }, order { single, single, single, complex, complex, complex, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 { { 3836, 10, -3 }, { 4645, 10, -3 }, { 4145, 10, -3 }, { 4836, 10, -3 }, { 3027, 10, -3 }, { 4645, 10, -3 }, { 35263, 10, -4 }, { 22243, 10, -4 }, { 5804, 10, -3 }, { 3336, 10, -3 }, { 4336, 10, -3 }, { 28013, 10, -4 }, { 48707, 10, -4 }, { 25323, 10, -4 }, { 33152, 10, -4 }, { 43568, 10, -4 }, { 55961, 10, -4 }, { 40571, 10, -4 }, { 2, 10, 0 }, { 35455, 10, -4 }, { 63392, 10, -4 }, { 251, 10, -2 }, { 6755, 10, -3 }, { 72903, 10, -4 }, { 74982, 10, -4 }, { 27199, 10, -4 }, { 49521, 10, -4 }, { 23223, 10, -4 }, { 23315, 10, -4 }, { 53404, 10, -4 }, { 53497, 10, -4 }, { 34213, 10, -4 }, { 27315, 10, -4 }, { 49405, 10, -4 }, { 42507, 10, -4 }, { 45358, 10, -4 }, { 45272, 10, -4 }, { 138, 10, -2 }, { 38571, 10, -4 }, { 53432, 10, -4 }, { 62103, 10, -4 }, { 21975, 10, -4 }, { 68839, 10, -4 }, { 7751, 10, -3 }, { 80878, 10, -4 } }, y { { -3024, 10, -4 }, { -8902, 10, -4 }, { -12535, 10, -4 }, { -3024, 10, -4 }, { 2854, 10, -4 }, { 2854, 10, -4 }, { -1247, 10, -3 }, { -301, 10, -3 }, { -10018, 10, -4 }, { 12364, 10, -4 }, { 12364, 10, -4 }, { 21304, 10, -4 }, { 21304, 10, -4 }, { -12462, 10, -4 }, { 30364, 10, -4 }, { 30364, 10, -4 }, { -237, 10, -4 }, { -21362, 10, -4 }, { -21344, 10, -4 }, { -30364, 10, -4 }, { 6455, 10, -4 }, { -30355, 10, -4 }, { -13108, 10, -4 }, { 3365, 10, -4 }, { -6417, 10, -4 }, { 11668, 10, -4 }, { 11668, 10, -4 }, { 2524, 10, -3 }, { 17258, 10, -4 }, { 17258, 10, -4 }, { 2524, 10, -3 }, { 36473, 10, -4 }, { 32455, 10, -4 }, { 32455, 10, -4 }, { 36473, 10, -4 }, { -25302, 10, -4 }, { -1732, 10, -3 }, { -21267, 10, -4 }, { -35724, 10, -4 }, { -14167, 10, -4 }, { 12519, 10, -4 }, { -3571, 10, -3 }, { -19173, 10, -4 }, { 7513, 10, -4 }, { -8333, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 17, 21, 23, 24 }, aid2 { 17, 23, 5, 6, 21, 24, 25, 25 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 47, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B80000600000000010000000000000001620000003C40 80000000100058018000001C00180000000828C112043DB092C99000A20032676400828029B102 2009D9A03864988860E2C09991942008689002C8C8271000000000000000000000000000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-pyridin-1-ium-2-yl -azanide;trichloroindigane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-(2-pyridin-1-iumyl )azanide;trichloroindigane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]-pyridi n-1-ium-2-ylazanide;trichloroindigane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]-pyridin-1-ium -2-ylazanide;trichloroindigane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]-pyridin-1-ium -2-yl-azanide;tris(chloranyl)indigane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-pyridin-1-ium-2-yl -azanide;trichloroindigane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H19N5.3ClH.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;3*1H;/q-2;;;; +3/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FTZDXGJTJLWTKU-UHFFFAOYSA-L" }, { 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 "2021.05.07" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C(C1)[N-]C2=CC=CC=[NH+]2)N=NC3=CC=CC[N-]3.Cl[In](Cl) Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C(C1)[N-]C2=CC=CC=[NH+]2)N=NC3=CC=CC[N-]3.Cl[In](Cl) Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 409, 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 } } }