PC-Compounds ::= { { id { id cid 56656257 }, 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, 46, 47, 48, 49, 50, 51 }, element { s, n, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 18, 9, 10, 12, 11, 15, 18, 10, 15, 6, 11, 18, 40, 8, 10, 11, 9, 13, 14, 16, 17, 19, 20, 21, 22, 33, 23, 34, 24, 35, 26, 36, 27, 37, 28, 38, 29, 39, 25, 41, 25, 42, 32, 30, 43, 30, 44, 31, 45, 31, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2893, 10, -3 }, { 66189, 10, -4 }, { 41498, 10, -4 }, { 58819, 10, -4 }, { 32036, 10, -4 }, { 262, 10, -2 }, { 50158, 10, -4 }, { 52251, 10, -4 }, { 62138, 10, -4 }, { 58819, 10, -4 }, { 41498, 10, -4 }, { 75974, 10, -4 }, { 45572, 10, -4 }, { 67138, 10, -4 }, { 50158, 10, -4 }, { 79081, 10, -4 }, { 82652, 10, -4 }, { 32036, 10, -4 }, { 48679, 10, -4 }, { 35787, 10, -4 }, { 77138, 10, -4 }, { 62138, 10, -4 }, { 88866, 10, -4 }, { 92438, 10, -4 }, { 95544, 10, -4 }, { 42, 10, -1 }, { 29109, 10, -4 }, { 82138, 10, -4 }, { 67138, 10, -4 }, { 32215, 10, -4 }, { 77138, 10, -4 }, { 105329, 10, -4 }, { 50158, 10, -4 }, { 7494, 10, -3 }, { 80726, 10, -4 }, { 54746, 10, -4 }, { 33861, 10, -4 }, { 80238, 10, -4 }, { 55938, 10, -4 }, { 2, 10, 0 }, { 90792, 10, -4 }, { 96578, 10, -4 }, { 43926, 10, -4 }, { 23042, 10, -4 }, { 88338, 10, -4 }, { 64038, 10, -4 }, { 28075, 10, -4 }, { 80238, 10, -4 }, { 106608, 10, -4 }, { 111396, 10, -4 }, { 104051, 10, -4 } }, y { { 32141, 10, -4 }, { 2918, 10, -4 }, { 19588, 10, -4 }, { 19588, 10, -4 }, { 6541, 10, -4 }, { 14588, 10, -4 }, { 4588, 10, -4 }, { -513, 10, -3 }, { -616, 10, -3 }, { 9588, 10, -4 }, { 9588, 10, -4 }, { 498, 10, -3 }, { -12573, 10, -4 }, { -1482, 10, -3 }, { 24588, 10, -4 }, { 14485, 10, -4 }, { -2463, 10, -4 }, { 22636, 10, -4 }, { -22078, 10, -4 }, { -1051, 10, -3 }, { -1482, 10, -3 }, { -23481, 10, -4 }, { 16547, 10, -4 }, { -401, 10, -4 }, { 9104, 10, -4 }, { -29521, 10, -4 }, { -17954, 10, -4 }, { -23481, 10, -4 }, { -32141, 10, -4 }, { -27459, 10, -4 }, { -32141, 10, -4 }, { 11166, 10, -4 }, { 30788, 10, -4 }, { 191, 10, -2 }, { -8356, 10, -4 }, { -23356, 10, -4 }, { -4617, 10, -4 }, { -9451, 10, -4 }, { -23481, 10, -4 }, { 14588, 10, -4 }, { 2244, 10, -3 }, { -5016, 10, -4 }, { -35414, 10, -4 }, { -16675, 10, -4 }, { -23481, 10, -4 }, { -3751, 10, -3 }, { -32073, 10, -4 }, { -3751, 10, -3 }, { 51, 10, -2 }, { 12445, 10, -4 }, { 17233, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 12, 12, 13, 13, 14, 14, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29 }, aid2 { 9, 10, 11, 15, 18, 10, 15, 6, 11, 18, 8, 10, 11, 9, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 25, 25, 30, 30, 31, 31 } } } } } }, 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 { 76, 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 "2021.10.14" }, value ival 3 }, { 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 3 }, { 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 '00000371E07B80004000000000000000000000000001620000003060 C100000000004001D400001C04180000000C08811E0433F0936E1000A403266364009280292102 290D98202864988820E2C0D991842008608802C8C8271080C00E88000000000000001000000000 000000000000000000'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 "11,12-diphenyl-10-(p-tolyl)-3,4,6,8,10-pentazatricyclo[7.3 .0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione" }, { 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 "10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricy clo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione" }, { 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 "10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricy clo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione" }, { 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 "10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricy clo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione" }, { 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 "10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricy clo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione" }, { 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 "11,12-diphenyl-10-(p-tolyl)-3,4,6,8,10-pentazatricyclo[7.3 .0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H19N5S/c1-17-12-14-20(15-13-17)31-23(19-10-6-3 -7-11-19)21(18-8-4-2-5-9-18)22-24(31)27-16-30-25(22)28-29-26(30)32/h2-16H,1H3, (H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MRAXOCUMJXOLQA-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 { 55, 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 "433.13611680" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H19N5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "433.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN4C3=NNC4=S)C5=CC=CC=C5)C6=CC =CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN4C3=NNC4=S)C5=CC=CC=C5)C6=CC =CC=C6" }, { 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 { 77, 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 "433.13611680" } }, count { heavy-atom 32, 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 } } }