PC-Compounds ::= { { id { id cid 827322 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 6, 10, 6, 9, 13, 8, 12, 5, 9, 13, 7, 8, 11, 15, 12, 11, 14, 23, 24, 25, 16, 17, 26, 27, 18, 19, 28, 29, 30, 31, 32, 33, 20, 34, 21, 35, 22, 36, 22, 37, 38 }, order { single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 40177, 10, -4 }, { 57734, 10, -4 }, { 62734, 10, -4 }, { 73595, 10, -4 }, { 68876, 10, -4 }, { 48724, 10, -4 }, { 46499, 10, -4 }, { 52734, 10, -4 }, { 66744, 10, -4 }, { 32697, 10, -4 }, { 36596, 10, -4 }, { 68969, 10, -4 }, { 59094, 10, -4 }, { 22948, 10, -4 }, { 48395, 10, -4 }, { 51878, 10, -4 }, { 2, 10, 0 }, { 54028, 10, -4 }, { 38423, 10, -4 }, { 49689, 10, -4 }, { 34084, 10, -4 }, { 39717, 10, -4 }, { 33407, 10, -4 }, { 74555, 10, -4 }, { 72834, 10, -4 }, { 22638, 10, -4 }, { 16796, 10, -4 }, { 47585, 10, -4 }, { 47404, 10, -4 }, { 5617, 10, -3 }, { 14075, 10, -4 }, { 18172, 10, -4 }, { 25925, 10, -4 }, { 60211, 10, -4 }, { 3493, 10, -3 }, { 53182, 10, -4 }, { 27902, 10, -4 }, { 37027, 10, -4 } }, y { { -1682, 10, -3 }, { -16082, 10, -4 }, { 5824, 10, -4 }, { -18947, 10, -4 }, { -27696, 10, -4 }, { -11744, 10, -4 }, { -1994, 10, -4 }, { 5824, 10, -4 }, { -11744, 10, -4 }, { -10273, 10, -4 }, { -1129, 10, -4 }, { -1994, 10, -4 }, { -2593, 10, -3 }, { -12498, 10, -4 }, { 14834, 10, -4 }, { -32853, 10, -4 }, { -22054, 10, -4 }, { 23096, 10, -4 }, { 15581, 10, -4 }, { 32106, 10, -4 }, { 24591, 10, -4 }, { 32853, 10, -4 }, { 4188, 10, -4 }, { -4684, 10, -4 }, { 2853, 10, -4 }, { -6306, 10, -4 }, { -11728, 10, -4 }, { -28379, 10, -4 }, { -37145, 10, -4 }, { -37327, 10, -4 }, { -20227, 10, -4 }, { -27979, 10, -4 }, { -23882, 10, -4 }, { 22633, 10, -4 }, { 10458, 10, -4 }, { 37228, 10, -4 }, { 25054, 10, -4 }, { 38439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 6, 7, 10, 15, 15, 18, 19, 20, 21 }, aid2 { 6, 10, 9, 13, 5, 9, 13, 7, 11, 11, 18, 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 { 434, 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 2 }, { 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 '00000371E07B80004000000000000000000000000001624000003000 0000040000000081F000001C04080000000C08C15B043391870C1008A603226264009380AB6108 B85D88183044988868A2E09991942008608802E8C8271080C00E00000000000000000000000000 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 "4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricycl o[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { 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 "4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricycl o[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { 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 "4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricycl o[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { 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 "4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricycl o[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { 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 "4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricycl o[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { 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 "4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricycl o[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-1 5-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JIOBORXCOGMHSV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.10956770" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16N4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4)C" }, { 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 { 713, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.10956770" } }, 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 } } }