PC-Compounds ::= { { id { id cid 46907699 }, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 15, 13, 18, 23, 20, 24, 11, 12, 14, 14, 16, 13, 35, 36, 9, 10, 13, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 16, 17, 37, 19, 22, 19, 20, 38, 25, 23, 24, 39, 40, 25, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, 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 { { 69554, 10, -4 }, { 89547, 10, -4 }, { 34088, 10, -4 }, { 34088, 10, -4 }, { 8336, 10, -3 }, { 84361, 10, -4 }, { 105397, 10, -4 }, { 91424, 10, -4 }, { 97333, 10, -4 }, { 81483, 10, -4 }, { 93301, 10, -4 }, { 77451, 10, -4 }, { 95456, 10, -4 }, { 79328, 10, -4 }, { 68547, 10, -4 }, { 77698, 10, -4 }, { 59906, 10, -4 }, { 41906, 10, -4 }, { 50846, 10, -4 }, { 41906, 10, -4 }, { 2, 10, 0 }, { 59906, 10, -4 }, { 24339, 10, -4 }, { 24339, 10, -4 }, { 50846, 10, -4 }, { 87761, 10, -4 }, { 102486, 10, -4 }, { 101623, 10, -4 }, { 81892, 10, -4 }, { 75461, 10, -4 }, { 92892, 10, -4 }, { 99323, 10, -4 }, { 72298, 10, -4 }, { 73161, 10, -4 }, { 107897, 10, -4 }, { 109061, 10, -4 }, { 79011, 10, -4 }, { 50774, 10, -4 }, { 15153, 10, -4 }, { 15153, 10, -4 }, { 65264, 10, -4 }, { 24339, 10, -4 }, { 18294, 10, -4 }, { 18294, 10, -4 }, { 24339, 10, -4 }, { 50774, 10, -4 } }, y { { -7681, 10, -4 }, { 39107, 10, -4 }, { -16637, 10, -4 }, { -39107, 10, -4 }, { 3586, 10, -4 }, { -14206, 10, -4 }, { 32123, 10, -4 }, { 21888, 10, -4 }, { 13821, 10, -4 }, { 20805, 10, -4 }, { 467, 10, -3 }, { 11654, 10, -4 }, { 3104, 10, -3 }, { -5565, 10, -4 }, { -17631, 10, -4 }, { -21663, 10, -4 }, { -22664, 10, -4 }, { -22872, 10, -4 }, { -17526, 10, -4 }, { -32872, 10, -4 }, { -27872, 10, -4 }, { -3308, 10, -3 }, { -18862, 10, -4 }, { -36882, 10, -4 }, { -38219, 10, -4 }, { 2689, 10, -3 }, { 10374, 10, -4 }, { 18298, 10, -4 }, { 26991, 10, -4 }, { 22282, 10, -4 }, { -1517, 10, -4 }, { 3193, 10, -4 }, { 15101, 10, -4 }, { 7177, 10, -4 }, { 37797, 10, -4 }, { 27121, 10, -4 }, { -27722, 10, -4 }, { -11326, 10, -4 }, { -24006, 10, -4 }, { -31738, 10, -4 }, { -36201, 10, -4 }, { -12663, 10, -4 }, { -17483, 10, -4 }, { -38262, 10, -4 }, { -43082, 10, -4 }, { -44418, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 15, 17, 17, 18, 18, 20, 22 }, aid2 { 14, 15, 14, 16, 16, 19, 22, 19, 20, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 473, 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 "2021.05.07" }, value ival 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001600000003C40 0000048000000001C000001E04100000000D04E1DA063D9793481408AC023177740002F8A97128 3849D80D2EC8888D2632E4B91B863822ADD013CAE82794D0B20E20000100000040004000020000 008000000000000000'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 "1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-2-yl]p iperidine-4-carboxamide" }, { 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 "1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiazolyl]- 4-piperidinecarboxamide" }, { 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 "1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-th iazol-2-yl]piperidine-4-carboxamide" }, { 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 "1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2 -yl]piperidine-4-carboxamide" }, { 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 "1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2 -yl]piperidine-4-carboxamide" }, { 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 "1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-2-yl]i sonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-11-1 6(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H2,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWCOWPKRRXJNCW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(C=C(C=C2)C3=CN=C(S3)N4CCC(CC4)C(=O)N)OC1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(C=C(C=C2)C3=CN=C(S3)N4CCC(CC4)C(=O)N)OC1" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.13036271" } }, count { heavy-atom 25, 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 } } }