PC-Compounds ::= { { id { id cid 16076985 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { p, o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 4, 13, 17, 18, 23, 26, 7, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 46, 47, 15, 48, 49, 16, 50, 51, 52, 53, 54, 19, 55, 56, 20, 57, 58, 21, 22, 59, 60, 61, 23, 62, 24, 63, 25, 25, 64, 65, 27, 28, 29, 66, 30, 67, 31, 68, 31, 69, 70 }, order { single, single, double, 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, 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, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, below 13, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 71962, 10, -4 }, { 80622, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 86962, 10, -4 }, { 89282, 10, -4 }, { 91962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 92788, 10, -4 }, { 85885, 10, -4 }, { 86592, 10, -4 }, { 95062, 10, -4 }, { 97331, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 } }, y { { 75, 10, -2 }, { 125, 10, -2 }, { -116, 10, -3 }, { 1616, 10, -3 }, { 525, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -75, 10, -2 }, { -525, 10, -2 }, { 25, 10, -2 }, { -575, 10, -2 }, { -675, 10, -2 }, { -725, 10, -2 }, { 225, 10, -2 }, { -116, 10, -3 }, { 275, 10, -2 }, { -9821, 10, -4 }, { 375, 10, -2 }, { 225, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { 575, 10, -2 }, { 725, 10, -2 }, { 675, 10, -2 }, { -21674, 10, -4 }, { -28577, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -43326, 10, -4 }, { -36423, 10, -4 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -36674, 10, -4 }, { -43577, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -58326, 10, -4 }, { -51423, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { -51674, 10, -4 }, { -58577, 10, -4 }, { -73326, 10, -4 }, { -66423, 10, -4 }, { -67131, 10, -4 }, { -756, 10, -2 }, { -77869, 10, -4 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 96, 10, -3 }, { 4946, 10, -4 }, { -1292, 10, -3 }, { -1519, 10, -3 }, { -6721, 10, -4 }, { 406, 10, -2 }, { 163, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 }, { 463, 10, -2 }, { 706, 10, -2 }, { 544, 10, -2 }, { 787, 10, -2 }, { 706, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 19, 19, 21, 22, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 13, 21, 22, 23, 24, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 478, 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 4 }, { 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 17 }, { 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 '00000371F07838020000000000000000000000000000000000003060 00000000000000014000001A08000020000C04A898023206800005108042204200800208002020 000888000608880C262284311A823820A4C01108A807C0C0B00E00000100000000000000020000 000000000000000000'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-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxy-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-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxybenzene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxybenzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxybenzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxy-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-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxy-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/C26H39O4P/c1-3-5-6-7-8-9-10-11-15-21-31(27,28-4-2 )29-23-24-17-16-20-26(22-24)30-25-18-13-12-14-19-25/h12-14,16-20,22H,3-11,15,2 1,23H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KSYIETOWQGKSQO-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 { 79, 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 "446.25859672" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H39O4P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCP(=O)(OCC)OCC1=CC(=CC=C1)OC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCP(=O)(OCC)OCC1=CC(=CC=C1)OC2=CC=CC=C2" }, { 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 "446.25859672" } }, count { heavy-atom 31, 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 } } }