PC-Compounds ::= { { id { id cid 10872661 }, 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 }, element { br, p, f, o, o, o, o, 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, 2, 2, 2, 2, 3, 4, 5, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 17, 4, 5, 6, 8, 8, 9, 10, 18, 21, 11, 22, 13, 14, 23, 15, 16, 24, 12, 17, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 19, 20, 20, 38, 39, 40, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 3, bottom 11, below 22, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 40981, 10, -4 }, { 55981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 57932, 10, -4 }, { 39781, 10, -4 }, { 5135, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 4635, 10, -3 }, { 37881, 10, -4 }, { 35611, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { -549, 10, -3 }, { 951, 10, -3 }, { 951, 10, -3 }, { 1451, 10, -3 }, { 1817, 10, -3 }, { 849, 10, -4 }, { -2549, 10, -3 }, { 451, 10, -3 }, { 951, 10, -3 }, { 2683, 10, -3 }, { -549, 10, -3 }, { -1049, 10, -3 }, { 1451, 10, -3 }, { -49, 10, -3 }, { 3549, 10, -3 }, { 2683, 10, -3 }, { -1049, 10, -3 }, { -2049, 10, -3 }, { -2049, 10, -3 }, { -2549, 10, -3 }, { -3549, 10, -3 }, { 1071, 10, -3 }, { 641, 10, -3 }, { 2683, 10, -3 }, { -739, 10, -3 }, { 914, 10, -3 }, { 1761, 10, -3 }, { 19879, 10, -4 }, { -49, 10, -3 }, { -669, 10, -3 }, { -49, 10, -3 }, { 3859, 10, -3 }, { 4086, 10, -3 }, { 3239, 10, -3 }, { 2063, 10, -3 }, { 2683, 10, -3 }, { 3303, 10, -3 }, { -2359, 10, -3 }, { -3169, 10, -3 }, { -3549, 10, -3 }, { -4169, 10, -3 }, { -3549, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 11, 12, 17, 18, 19 }, aid2 { 3, 12, 17, 18, 19, 20, 20 } } } } } }, 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 { 353, 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 5 }, { 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 0 }, { 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 7 }, { 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 '00000371E07039020010000000000000000000000000000000003000 00000000000000010000001B0840002001AC14A898023206800005108042204200800208002020 040888000608A80C262284311A80302024C01108AA1780C0100E00100100000080000020020000 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-bromo-2-[diisopropoxyphosphoryl(fluoro)methyl]-4-methoxy -benzene" }, { 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-bromo-2-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-4-me thoxybenzene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-bromo-2-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-4-me thoxybenzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-bromo-2-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-4-me thoxybenzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-bromanyl-2-[di(propan-2-yloxy)phosphoryl-fluoranyl-methy l]-4-methoxy-benzene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-bromo-2-[diisopropoxyphosphoryl(fluoro)methyl]-4-methoxy -benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H21BrFO4P/c1-9(2)19-21(17,20-10(3)4)14(16)12-8 -11(18-5)6-7-13(12)15/h6-10,14H,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GPGAAEHWSDALJX-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 { 37, 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 "382.03449" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H21BrFO4P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OP(=O)(C(C1=C(C=CC(=C1)OC)Br)F)OC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OP(=O)(C(C1=C(C=CC(=C1)OC)Br)F)OC(C)C" }, { 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 { 448, 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 "382.03449" } }, count { heavy-atom 21, 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 } } }