PC-Compounds ::= { { id { id cid 69097385 }, 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 }, element { br, o, o, 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, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 18, 10, 11, 12, 45, 5, 6, 10, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 9, 28, 29, 30, 31, 32, 33, 14, 16, 13, 15, 34, 14, 18, 37, 17, 35, 36, 19, 38, 20, 39, 40, 19, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 15, below 34, 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, 44, 45 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 57932, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 3732, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 23291, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 2866, 10, -3 } }, y { { 1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { -281, 10, -2 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 262, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -81, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 312, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 13, 16, 18 }, aid2 { 14, 16, 3, 14, 18, 19, 19 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 266, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000010000000000000000000000000000000003060 00000000000000010000001A0040080001AD14A098023206800006008002204200000208002020 040888000608A80C362284311A827820A4C01108BA17C0C0B00E00100100000080000020020000 010000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-bromo-5-(cyclohexylmethoxy)phenyl]-1-butanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-bromanyl-5-(cyclohexylmethoxy)phenyl]butan-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H25BrO2/c1-2-6-17(19)15-11-14(9-10-16(15)18)20 -12-13-7-4-3-5-8-13/h9-11,13,17,19H,2-8,12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XSTWWKJKUTVAJV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 54, 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 "340.10379" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H25BrO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "341.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C1=C(C=CC(=C1)OCC2CCCCC2)Br)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C1=C(C=CC(=C1)OCC2CCCCC2)Br)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 295, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.10379" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }