PC-Compounds ::= { { id { id cid 53377426 }, 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 }, element { s, o, o, o, n, n, n, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 16, 17, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 16, 23, 27, 18, 20, 9, 18, 32, 10, 15, 15, 20, 36, 10, 11, 12, 13, 14, 16, 13, 28, 14, 29, 30, 31, 33, 20, 21, 22, 19, 26, 34, 35, 23, 37, 24, 38, 25, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 3232, 10, -3 }, { 75777, 10, -4 }, { 2, 10, 0 }, { 34186, 10, -4 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 48198, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 4232, 10, -3 }, { 2923, 10, -3 }, { 50009, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 44131, 10, -4 }, { 59954, 10, -4 }, { 45942, 10, -4 }, { 65832, 10, -4 }, { 51819, 10, -4 }, { 61765, 10, -4 }, { 2, 10, 0 }, { 81655, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 23334, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 54364, 10, -4 }, { 62476, 10, -4 }, { 39775, 10, -4 }, { 49298, 10, -4 }, { 65409, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 86671, 10, -4 }, { 85299, 10, -4 }, { 76639, 10, -4 } }, y { { 16424, 10, -4 }, { 47739, 10, -4 }, { -38965, 10, -4 }, { 34694, 10, -4 }, { -38965, 10, -4 }, { 6913, 10, -4 }, { 24514, 10, -4 }, { -8965, 10, -4 }, { -28965, 10, -4 }, { 1035, 10, -4 }, { -13965, 10, -4 }, { -13965, 10, -4 }, { -23965, 10, -4 }, { -23965, 10, -4 }, { 16424, 10, -4 }, { 6913, 10, -4 }, { 41739, 10, -4 }, { -43965, 10, -4 }, { -53965, 10, -4 }, { 33649, 10, -4 }, { 40694, 10, -4 }, { 50875, 10, -4 }, { 48784, 10, -4 }, { 58965, 10, -4 }, { 5792, 10, -3 }, { -58965, 10, -4 }, { 55829, 10, -4 }, { -10865, 10, -4 }, { -10865, 10, -4 }, { -27065, 10, -4 }, { -27065, 10, -4 }, { -42065, 10, -4 }, { 4997, 10, -4 }, { -59791, 10, -4 }, { -52888, 10, -4 }, { 23866, 10, -4 }, { 3503, 10, -3 }, { 51523, 10, -4 }, { 64629, 10, -4 }, { 62936, 10, -4 }, { -53596, 10, -4 }, { -62065, 10, -4 }, { -64334, 10, -4 }, { 52185, 10, -4 }, { 60845, 10, -4 }, { 59473, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 9, 10, 11, 12, 17, 17, 21, 22, 23, 24 }, aid2 { 15, 16, 10, 15, 11, 12, 13, 14, 16, 13, 14, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 511, 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 5 }, { 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 2 }, { 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 6 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286CD513C8E9A7BAC8908E08000100000000001000020000 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 "3-methoxy-N-[4-[4-(propanoylamino)phenyl]thiazol-2-yl]benz amide" }, { 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 "3-methoxy-N-[4-[4-(1-oxopropylamino)phenyl]-2-thiazolyl]be nzamide" }, { 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 "3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiaz ol-2-yl]benzamide" }, { 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 "3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl ]benzamide" }, { 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 "3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl ]benzamide" }, { 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 "3-methoxy-N-[4-(4-propionamidophenyl)thiazol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H19N3O3S/c1-3-18(24)21-15-9-7-13(8-10-15)17-12 -27-20(22-17)23-19(25)14-5-4-6-16(11-14)26-2/h4-12H,3H2,1-2H3,(H,21,24)(H,22,2 3,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QWLRDRKBPXFEEC-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 { 34, 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 "381.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OC" }, { 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 { 109, 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 "381.11471265" } }, count { heavy-atom 27, 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 } } }