PC-Compounds ::= { { id { id cid 46931166 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 3, 5, 10, 14, 4, 6, 11, 15, 19, 20, 23, 24, 18, 44, 21, 45, 22, 46, 47, 48, 25, 27, 26, 28, 27, 28, 19, 20, 29, 30, 31, 32, 33, 23, 25, 34, 24, 26, 35, 36, 37, 38, 39, 40, 41, 42, 43, 49, 50 }, order { single, single, single, double, single, single, single, double, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 8, top 23, bottom 25, below 34, parity any, type tetrahedral }, tetrahedral { center 22, above 9, top 24, bottom 26, below 35, 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 }, conformers { { x { { 80622, 10, -4 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 158564, 10, -4 }, { 75622, 10, -4 }, { 137583, 10, -4 }, { 3732, 10, -3 }, { 175885, 10, -4 }, { 85622, 10, -4 }, { 127583, 10, -4 }, { 2, 10, 0 }, { 193205, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 158564, 10, -4 }, { 63301, 10, -4 }, { 149904, 10, -4 }, { 45981, 10, -4 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 184545, 10, -4 }, { 111972, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 6001, 10, -3 }, { 163933, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 111972, 10, -4 }, { 49272, 10, -4 }, { 163933, 10, -4 }, { 78722, 10, -4 }, { 134483, 10, -4 }, { 2866, 10, -3 }, { 184545, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 866, 10, -3 }, { 866, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { -866, 10, -3 }, { -866, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -0, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { 81, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -81, 10, -2 }, { -81, 10, -2 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 181, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 62, 10, -2 }, { 62, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 21, 22 }, aid2 { 8, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 496, 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 15 }, { 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 5 }, { 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 18 }, { 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 '00000371E0703C030000000000000000000000000000000000000000 00000000000000000000001A00000820000814A080030008000007100840000088800000000000 000000000000000110000000000000000100000300000000000000000000000000000000000000 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-[[3-[(3-formyloxy-2-hydroxy-propoxy)-hydroxy-phosphoryl ]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] formate" }, { 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 "formic acid [3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy ]-hydroxyphosphoryl]oxy-2-hydroxypropyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]o xy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]o xy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[[3-[(3-methanoyloxy-2-oxidanyl-propoxy)-oxidanyl-phosp horyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] methanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "formic acid [3-[[3-[(3-formyloxy-2-hydroxy-propoxy)-hydroxy-phosphoryl]oxy-2-hydroxy-prop oxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H22O15P2/c12-7-21-1-9(14)3-23-27(17,18)25-5-11 (16)6-26-28(19,20)24-4-10(15)2-22-8-13/h7-11,14-16H,1-6H2,(H,17,18)(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MLYOGRIQKJIJQR-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 { -43, 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 "456.04339399" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H22O15P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)O)O)O)OC=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)O)O)O)OC=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 { 225, 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 "456.04339399" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }