PC-Compound ::= { id { id cid 4197103 }, 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 }, element { cl, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 25, 6, 9, 9, 16, 7, 37, 15, 7, 15, 8, 14, 12, 17, 10, 26, 11, 27, 28, 13, 29, 30, 15, 18, 16, 31, 32, 19, 20, 33, 34, 21, 35, 22, 36, 23, 38, 24, 39, 22, 40, 41, 25, 42, 25, 43 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 8, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 3, bottom 10, below 26, 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 }, conformers { { x { { 79184, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 43709, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 54883, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64011, 10, -4 }, { 53855, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72112, 10, -4 }, { 61955, 10, -4 }, { 71084, 10, -4 }, { 61419, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 37647, 10, -4 }, { 64649, 10, -4 }, { 48195, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 77771, 10, -4 }, { 61318, 10, -4 } }, y { { 28742, 10, -4 }, { -2761, 10, -4 }, { -11421, 10, -4 }, { 14802, 10, -4 }, { -20314, 10, -4 }, { -2761, 10, -4 }, { 5286, 10, -4 }, { 2239, 10, -4 }, { -11421, 10, -4 }, { -20082, 10, -4 }, { -28742, 10, -4 }, { -7761, 10, -4 }, { -28742, 10, -4 }, { 1115, 10, -3 }, { -10808, 10, -4 }, { -20082, 10, -4 }, { 7239, 10, -4 }, { -12761, 10, -4 }, { 7067, 10, -4 }, { 21097, 10, -4 }, { 2239, 10, -4 }, { -7761, 10, -4 }, { 12931, 10, -4 }, { 26961, 10, -4 }, { 22878, 10, -4 }, { -11421, 10, -4 }, { -16096, 10, -4 }, { -24067, 10, -4 }, { -30862, 10, -4 }, { -34848, 10, -4 }, { -34848, 10, -4 }, { -30862, 10, -4 }, { -24067, 10, -4 }, { -16096, 10, -4 }, { 13439, 10, -4 }, { -18961, 10, -4 }, { 16102, 10, -4 }, { 9, 10, -2 }, { 23629, 10, -4 }, { 5339, 10, -4 }, { -10861, 10, -4 }, { 10399, 10, -4 }, { 33128, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 12, 14, 14, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 4, 12, 17, 2, 18, 19, 20, 21, 22, 23, 24, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 496, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A3800040000000000000000000000000160000000346080 000000000058014000001E02040800000C0EB19823300882100600880221521000820000240500 288801000EC818263281971186710864C4018C9987BEE8E08E8400000000100000080000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-chlorophenyl)-3-hydroxy-2-tetrahydropyran-2-yloxy-isoin dolin-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-chlorophenyl)-3-hydroxy-2-(2-oxanyloxy)-1-isoindolone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-chlorophenyl)-3-hydroxy-2-(oxan-2-yloxy)isoindol-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-chlorophenyl)-2-(oxan-2-yloxy)-3-oxidanyl-isoindol-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-chlorophenyl)-3-hydroxy-2-tetrahydropyran-2-yloxy-isoin dolin-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H18ClNO4/c20-14-10-8-13(9-11-14)19(23)16-6-2-1-5 -15(16)18(22)21(19)25-17-7-3-4-12-24-17/h1-2,5-6,8-11,17,23H,3-4,7,12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "AOWUPCOYABZRQI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 359092436, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H18ClNO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35980352, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCOC(C1)ON2C(=O)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCOC(C1)ON2C(=O)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 59, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 359092436, 10, -6 } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }