PC-Compounds ::= { { id { id cid 19758968 }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { br, p, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 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, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39 }, aid2 { 39, 5, 6, 7, 8, 28, 29, 30, 32, 31, 33, 82, 10, 11, 40, 41, 12, 42, 43, 13, 44, 45, 14, 46, 47, 15, 48, 49, 16, 50, 51, 17, 52, 53, 18, 54, 55, 19, 56, 57, 20, 58, 59, 21, 60, 61, 22, 62, 63, 23, 64, 65, 24, 25, 66, 67, 68, 26, 69, 27, 70, 28, 71, 28, 72, 30, 73, 74, 31, 75, 76, 77, 78, 79, 80, 34, 36, 35, 81, 37, 39, 38, 83, 38, 84, 85, 86, 87 }, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 30, above 4, top 29, bottom 31, below 75, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 135683, 10, -4 }, { 137953, 10, -4 }, { 129483, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 23291, 10, -4 }, { 34781, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 } }, y { { -1075, 10, -2 }, { -625, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -675, 10, -2 }, { -5384, 10, -3 }, { -7116, 10, -3 }, { 575, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 425, 10, -2 }, { 725, 10, -2 }, { 325, 10, -2 }, { 775, 10, -2 }, { 275, 10, -2 }, { 875, 10, -2 }, { 175, 10, -2 }, { 925, 10, -2 }, { 125, 10, -2 }, { 1025, 10, -2 }, { 25, 10, -2 }, { 1075, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -775, 10, -2 }, { -825, 10, -2 }, { -925, 10, -2 }, { -825, 10, -2 }, { -975, 10, -2 }, { -925, 10, -2 }, { -975, 10, -2 }, { 63326, 10, -4 }, { 56423, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 56674, 10, -4 }, { 63577, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 78326, 10, -4 }, { 71423, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 71674, 10, -4 }, { 78577, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 93326, 10, -4 }, { 86423, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 86674, 10, -4 }, { 93577, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 108326, 10, -4 }, { 101423, 10, -4 }, { 102131, 10, -4 }, { 1106, 10, -2 }, { 112869, 10, -4 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -394, 10, -2 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { -47869, 10, -4 }, { -394, 10, -2 }, { -37131, 10, -4 }, { -794, 10, -2 }, { -5384, 10, -3 }, { -794, 10, -2 }, { -1037, 10, -2 }, { -956, 10, -2 }, { -91674, 10, -4 }, { -98577, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 24, 25, 26, 27, 30, 33, 33, 34, 35, 36, 37 }, aid2 { 24, 25, 26, 27, 28, 28, 29, 34, 36, 35, 37, 38, 38 } } } } } }, 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 { 63, 10, 1 } }, { 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 6 }, { 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 23 }, { 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 00000000000000014000001A00400820014C14A098023206800005108042204200800208002020 000888000608A80D262284311A823820A5C0110AA81780C0F00E20000100000000004000020000 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] [2-methoxy-3-(4-tetradecylphenoxy)propyl] 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] [2-methoxy-3-(4-tetradecylphenoxy)propyl] 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] [2-methoxy-3-(4-tetradecylphenoxy)propyl] 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] [2-methoxy-3-(4-tetradecylphenoxy)propyl] 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] [2-methoxy-3-(4-tetradecylphenoxy)propyl] 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] [2-methoxy-3-(4-myristylphenoxy)propyl] 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/C31H48BrO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-27 -19-21-29(22-20-27)36-25-31(35-2)26-37-39(33,34)38-30-18-15-17-28(23-30)24-32/ h15,17-23,31H,3-14,16,24-26H2,1-2H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PUTWMBUHQXLIQC-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 { 102, 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 "626.23719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H48BrO6P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "627.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCC1=CC=C(C=C1)OCC(COP(=O)(O)OC2=CC=CC(=C2)CBr )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCC1=CC=C(C=C1)OCC(COP(=O)(O)OC2=CC=CC(=C2)CBr )OC" }, { 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 { 742, 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 "626.23719" } }, count { heavy-atom 39, 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 } } }