PC-Compounds ::= { { id { id cid 4624993 }, 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, 52 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 18, 19, 13, 14, 13, 14, 18, 18, 20, 8, 10, 11, 29, 9, 10, 12, 30, 9, 13, 31, 14, 32, 15, 12, 33, 34, 35, 36, 16, 17, 37, 38, 39, 40, 41, 42, 20, 21, 22, 23, 43, 44, 24, 25, 45, 46, 47, 26, 48, 27, 49, 28, 50, 28, 51, 52 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 10, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 9, top 10, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 14, below 32, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 45619, 10, -4 }, { 71875, 10, -4 }, { 59868, 10, -4 }, { 63307, 10, -4 }, { 51153, 10, -4 }, { 9312, 10, -3 }, { 95708, 10, -4 }, { 79392, 10, -4 }, { 75972, 10, -4 }, { 88342, 10, -4 }, { 107109, 10, -4 }, { 109697, 10, -4 }, { 71543, 10, -4 }, { 66038, 10, -4 }, { 83342, 10, -4 }, { 88342, 10, -4 }, { 73342, 10, -4 }, { 5391, 10, -3 }, { 37739, 10, -4 }, { 4116, 10, -3 }, { 28127, 10, -4 }, { 35568, 10, -4 }, { 25708, 10, -4 }, { 25592, 10, -4 }, { 39951, 10, -4 }, { 2, 10, 0 }, { 34359, 10, -4 }, { 24384, 10, -4 }, { 97735, 10, -4 }, { 99401, 10, -4 }, { 82548, 10, -4 }, { 7492, 10, -3 }, { 10516, 10, -3 }, { 113049, 10, -4 }, { 115637, 10, -4 }, { 111646, 10, -4 }, { 93711, 10, -4 }, { 91442, 10, -4 }, { 82972, 10, -4 }, { 73342, 10, -4 }, { 67142, 10, -4 }, { 73342, 10, -4 }, { 21942, 10, -4 }, { 27479, 10, -4 }, { 31723, 10, -4 }, { 24208, 10, -4 }, { 19692, 10, -4 }, { 22874, 10, -4 }, { 46136, 10, -4 }, { 13815, 10, -4 }, { 37077, 10, -4 }, { 20917, 10, -4 } }, y { { 17, 10, -4 }, { -17715, 10, -4 }, { 15273, 10, -4 }, { -2155, 10, -4 }, { -15188, 10, -4 }, { 4299, 10, -4 }, { 13959, 10, -4 }, { -1621, 10, -4 }, { 7776, 10, -4 }, { 23785, 10, -4 }, { -789, 10, -4 }, { 887, 10, -3 }, { -7721, 10, -4 }, { 7403, 10, -4 }, { 32445, 10, -4 }, { 41105, 10, -4 }, { 32445, 10, -4 }, { -5575, 10, -4 }, { -614, 10, -3 }, { -15536, 10, -4 }, { -3383, 10, -4 }, { -23827, 10, -4 }, { 632, 10, -3 }, { -23129, 10, -4 }, { -32815, 10, -4 }, { -3142, 10, -3 }, { -41105, 10, -4 }, { -40408, 10, -4 }, { 844, 10, -3 }, { 18938, 10, -4 }, { -6958, 10, -4 }, { 13886, 10, -4 }, { -6674, 10, -4 }, { -2567, 10, -4 }, { 7093, 10, -4 }, { 14756, 10, -4 }, { 38005, 10, -4 }, { 46475, 10, -4 }, { 44205, 10, -4 }, { 38645, 10, -4 }, { 32445, 10, -4 }, { 26245, 10, -4 }, { -3816, 10, -4 }, { -9549, 10, -4 }, { 782, 10, -3 }, { 12336, 10, -4 }, { 482, 10, -3 }, { -17557, 10, -4 }, { -33247, 10, -4 }, { -30987, 10, -4 }, { -46678, 10, -4 }, { -45548, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 8, 9, 19, 22, 22, 24, 25, 26, 27 }, aid2 { 18, 19, 18, 20, 11, 12, 13, 14, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 677, 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 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 '00000371E07B30004000000000000000000000000001E3C408003060 0000000016000001C000001E04000000000D0881DE00339193081008AC032572740082F0A96108 380998352044988820B2E09911842008688522C8C8271D88C08E80000000000000000000040000 200001000008000000'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-(5-ethyl-4-phenyl-thiazol-2-yl)-10-isopropylidene-4-azat ricyclo[5.2.1.02,6]decane-3,5-dione" }, { 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-(5-ethyl-4-phenyl-2-thiazolyl)-10-propan-2-ylidene-4-aza tricyclo[5.2.1.02,6]decane-3,5-dione" }, { 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-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene- 4-azatricyclo[5.2.1.02,6]decane-3,5-dione" }, { 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-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene- 4-azatricyclo[5.2.1.02,6]decane-3,5-dione" }, { 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-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene- 4-azatricyclo[5.2.1.02,6]decane-3,5-dione" }, { 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-(5-ethyl-4-phenyl-thiazol-2-yl)-10-isopropylidene-4-azat ricyclo[5.2.1.02,6]decane-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24N2O2S/c1-4-16-20(13-8-6-5-7-9-13)24-23(28-1 6)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)22(25)27/h5-9,14-15,18-19H,4,10-1 1H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SJECLOIEXPEKND-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 { 47, 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 "392.15584919" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5" }, { 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 { 785, 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 "392.15584919" } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }