PC-Compounds ::= { { id { id cid 17582453 }, 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, 53, 54, 55, 56, 57, 58 }, element { s, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 4, 5, 17, 19, 15, 18, 16, 30, 33, 13, 14, 15, 16, 43, 44, 17, 18, 11, 12, 16, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 20, 21, 22, 23, 45, 24, 46, 25, 47, 27, 48, 26, 49, 26, 50, 51, 28, 29, 30, 52, 31, 53, 32, 32, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 18, lbottom 45, right 23, rtop 48, rbottom 27, parity opposite, type planar } }, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 95948, 10, -4 }, { 70257, 10, -4 }, { 87007, 10, -4 }, { 99038, 10, -4 }, { 92858, 10, -4 }, { 25878, 10, -4 }, { 78347, 10, -4 }, { 69687, 10, -4 }, { 83347, 10, -4 }, { 78347, 10, -4 }, { 69687, 10, -4 }, { 87007, 10, -4 }, { 69687, 10, -4 }, { 87007, 10, -4 }, { 78347, 10, -4 }, { 78347, 10, -4 }, { 86437, 10, -4 }, { 73347, 10, -4 }, { 105458, 10, -4 }, { 67469, 10, -4 }, { 11289, 10, -3 }, { 107537, 10, -4 }, { 57524, 10, -4 }, { 1224, 10, -2 }, { 117048, 10, -4 }, { 124479, 10, -4 }, { 51646, 10, -4 }, { 41701, 10, -4 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 83716, 10, -4 }, { 67566, 10, -4 }, { 63581, 10, -4 }, { 93113, 10, -4 }, { 89128, 10, -4 }, { 63581, 10, -4 }, { 67566, 10, -4 }, { 89128, 10, -4 }, { 93113, 10, -4 }, { 69687, 10, -4 }, { 64318, 10, -4 }, { 69991, 10, -4 }, { 111601, 10, -4 }, { 10293, 10, -3 }, { 55002, 10, -4 }, { 127008, 10, -4 }, { 118337, 10, -4 }, { 130376, 10, -4 }, { 39179, 10, -4 }, { 6188, 10, -3 }, { 52357, 10, -4 }, { 36246, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -4513, 10, -4 }, { -7603, 10, -4 }, { 43275, 10, -4 }, { -14024, 10, -4 }, { 4997, 10, -4 }, { -38248, 10, -4 }, { 8275, 10, -4 }, { 43275, 10, -4 }, { -17114, 10, -4 }, { 28274, 10, -4 }, { 23274, 10, -4 }, { 23274, 10, -4 }, { 13274, 10, -4 }, { 13274, 10, -4 }, { -1725, 10, -4 }, { 38274, 10, -4 }, { -7603, 10, -4 }, { -17114, 10, -4 }, { -1423, 10, -4 }, { -25204, 10, -4 }, { -8114, 10, -4 }, { 8359, 10, -4 }, { -24159, 10, -4 }, { -5024, 10, -4 }, { 11449, 10, -4 }, { 4757, 10, -4 }, { -32249, 10, -4 }, { -31204, 10, -4 }, { -41384, 10, -4 }, { -39294, 10, -4 }, { -49474, 10, -4 }, { -48429, 10, -4 }, { -46339, 10, -4 }, { 31374, 10, -4 }, { 29101, 10, -4 }, { 22198, 10, -4 }, { 22198, 10, -4 }, { 29101, 10, -4 }, { 14351, 10, -4 }, { 7448, 10, -4 }, { 7448, 10, -4 }, { 14351, 10, -4 }, { 49474, 10, -4 }, { 40175, 10, -4 }, { -30868, 10, -4 }, { -14179, 10, -4 }, { 12507, 10, -4 }, { -18495, 10, -4 }, { -9173, 10, -4 }, { 17513, 10, -4 }, { 6673, 10, -4 }, { -2554, 10, -3 }, { -42032, 10, -4 }, { -55138, 10, -4 }, { -53445, 10, -4 }, { -42694, 10, -4 }, { -51355, 10, -4 }, { -49983, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 15, 19, 19, 21, 22, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 15, 18, 17, 18, 17, 21, 22, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 784, 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 7 }, { 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 7 }, { 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 '00000371E07B38004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000D04C1DA0632879348144AA80221725474CAD8206B78 3008881F9F18D80E6632A4B13A9F3820A4D611B8A98794C0100E00000100000000000000020000 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 "1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)vinyl]oxa zol-5-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]- 5-oxazolyl]-4-piperidinecarboxamide" }, { 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 "1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)et henyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]- 1,3-oxazol-5-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-4-(phenylsulfonyl)-1 ,3-oxazol-5-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-besyl-2-[(E)-2-(3-methoxyphenyl)vinyl]oxazol-5-yl]iso nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H25N3O5S/c1-31-19-7-5-6-17(16-19)10-11-21-26-2 3(33(29,30)20-8-3-2-4-9-20)24(32-21)27-14-12-18(13-15-27)22(25)28/h2-11,16,18H ,12-15H2,1H3,(H2,25,28)/b11-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UXJIBYNZIUFPBL-ZHACJKMWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "467.15149208" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H25N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "467.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)C=CC2=NC(=C(O2)N3CCC(CC3)C(=O)N)S(=O)(=O)C4 =CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)/C=C/C2=NC(=C(O2)N3CCC(CC3)C(=O)N)S(=O)(=O) C4=CC=CC=C4" }, { 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 { 124, 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 "467.15149208" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }