PC-Compounds ::= { { id { id cid 15719124 }, 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, 71, 72, 73, 74 }, element { br, p, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34 }, aid2 { 34, 4, 5, 6, 7, 20, 22, 25, 28, 74, 9, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 18, 51, 52, 19, 53, 54, 20, 55, 56, 21, 57, 58, 59, 60, 61, 62, 63, 23, 24, 25, 64, 26, 65, 27, 27, 66, 67, 30, 31, 30, 32, 34, 68, 33, 69, 33, 70, 71, 72, 73 }, order { single, single, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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, 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, 71, 72, 73, 74 }, conformers { { x { { 132583, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 101603, 10, -4 }, { 111603, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 101233, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 95402, 10, -4 } }, y { { 925, 10, -2 }, { 475, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 5616, 10, -3 }, { 3884, 10, -3 }, { -425, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -575, 10, -2 }, { -275, 10, -2 }, { -625, 10, -2 }, { -175, 10, -2 }, { -725, 10, -2 }, { -125, 10, -2 }, { -775, 10, -2 }, { -25, 10, -2 }, { -875, 10, -2 }, { 25, 10, -2 }, { -925, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 625, 10, -2 }, { 775, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { 825, 10, -2 }, { 775, 10, -2 }, { 825, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -63326, 10, -4 }, { -56423, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -56674, 10, -4 }, { -63577, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -78326, 10, -4 }, { -71423, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -71674, 10, -4 }, { -78577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -93326, 10, -4 }, { -86423, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -87131, 10, -4 }, { -956, 10, -2 }, { -97869, 10, -4 }, { 306, 10, -2 }, { 63, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 644, 10, -2 }, { 644, 10, -2 }, { 887, 10, -2 }, { 806, 10, -2 }, { 76674, 10, -4 }, { 83577, 10, -4 }, { 5616, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 25, 26, 28, 28, 29, 29, 31, 32 }, aid2 { 23, 24, 25, 26, 27, 27, 30, 31, 30, 32, 33, 33 } } } } } }, 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 { 549, 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 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 19 }, { 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 '00000371F07838020010000000000000000000000000000000003060 00000000000000014000001A00400820014C04A098023206800005108042204200800208002020 000888000608A80C272284311A823820A5C01508A81780E0BC0E00000108000000000000021000 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 "[3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate" }, { 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 "[3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (3-tetradecoxyphenyl) hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-(bromomethyl)phenyl] (3-myristyloxyphenyl) hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H40BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31- 25-17-15-19-27(22-25)33-34(29,30)32-26-18-14-16-24(21-26)23-28/h14-19,21-22H,2 -13,20,23H2,1H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SBEWFMOIJXCMGP-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 { 98, 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 "554.17967" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H40BrO5P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "555.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr" }, { 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 { 65, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "554.17967" } }, count { heavy-atom 34, 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 } } }