PC-Compound ::= { id { id cid 61531785 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 19, 6, 7, 8, 14, 11, 20, 6, 9, 10, 21, 22, 8, 23, 24, 25, 26, 11, 27, 12, 28, 13, 13, 29, 30, 15, 16, 17, 31, 18, 32, 19, 33, 19, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 45, 10, -1 }, { 0, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { -45, 10, -1 }, { 826, 10, -4 }, { -6077, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { -169, 10, -2 }, { -169, 10, -2 }, { -331, 10, -2 }, { -412, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { 512, 10, -2 }, { 269, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 10, 11, 12, 14, 14, 15, 16, 17, 18 }, aid2 { 9, 10, 11, 12, 13, 13, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 254, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E0783000001000000000000000000000000000000000306000 000000000000014000001A0040000001AC04A09802320680000400800220420000020800202004 0888000608A80D262284311A823820A4C0110AAA17C0C0300E0010010000000000002002000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-bromanyl-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-bromo-4-(2-m-anisyloxyethoxy)benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C16H17BrO3/c1-18-16-4-2-3-13(11-16)12-19-9-10-20-15 -7-5-14(17)6-8-15/h2-8,11H,9-10,12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CNUZKKXEFAFBAA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 336036107, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C16H17BrO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33720838, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=CC(=C1)COCCOC2=CC=C(C=C2)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=CC(=C1)COCCOC2=CC=C(C=C2)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 277, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 336036107, 10, -6 } } }, count { heavy-atom 20, 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 } }