PC-Compounds ::= { { id { id cid 46931165 }, 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 }, element { p, p, o, 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, 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, 10, 11, 12, 13, 13, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 3, 5, 11, 14, 4, 6, 12, 15, 20, 21, 23, 25, 19, 46, 22, 28, 24, 47, 26, 29, 48, 49, 27, 30, 28, 29, 30, 20, 21, 31, 32, 33, 34, 35, 23, 26, 36, 37, 38, 25, 27, 39, 40, 41, 42, 43, 44, 45, 50, 51, 52 }, 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, 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 } }, stereo { tetrahedral { center 19, above 7, top 20, bottom 21, below 31, parity any, type tetrahedral }, tetrahedral { center 22, above 8, top 23, bottom 26, below 36, parity any, type tetrahedral }, tetrahedral { center 24, above 9, top 25, bottom 27, below 39, 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 }, conformers { { x { { 132583, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 167224, 10, -4 }, { 54641, 10, -4 }, { 167224, 10, -4 }, { 127583, 10, -4 }, { 75622, 10, -4 }, { 3732, 10, -3 }, { 137583, 10, -4 }, { 85622, 10, -4 }, { 184545, 10, -4 }, { 175885, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 158564, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 111972, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 163933, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 6001, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 101233, 10, -4 }, { 49272, 10, -4 }, { 130683, 10, -4 }, { 78722, 10, -4 }, { 175885, 10, -4 }, { 161855, 10, -4 }, { 2866, 10, -3 } }, y { { -845, 10, -3 }, { -845, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { -2345, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { 1155, 10, -3 }, { 21, 10, -3 }, { -1711, 10, -3 }, { -345, 10, -3 }, { -1711, 10, -3 }, { 21, 10, -3 }, { -845, 10, -3 }, { 2655, 10, -3 }, { -345, 10, -3 }, { -1345, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { -345, 10, -3 }, { -845, 10, -3 }, { -345, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { -345, 10, -3 }, { 2155, 10, -3 }, { -845, 10, -3 }, { -1655, 10, -3 }, { -3701, 10, -4 }, { -3701, 10, -4 }, { -3701, 10, -4 }, { -3701, 10, -4 }, { -35, 10, -3 }, { -132, 10, -2 }, { -132, 10, -2 }, { -35, 10, -3 }, { -132, 10, -2 }, { -132, 10, -2 }, { 12376, 10, -4 }, { 5473, 10, -4 }, { -132, 10, -2 }, { -132, 10, -2 }, { -2655, 10, -3 }, { 965, 10, -3 }, { 558, 10, -3 }, { -2248, 10, -3 }, { 275, 10, -3 }, { 2465, 10, -3 }, { -1465, 10, -3 } }, style { annotation { wavy, wavy, wavy }, aid1 { 19, 22, 24 }, aid2 { 7, 26, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 599, 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 16 }, { 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 4 }, { 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 20 }, { 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 '00000371E0703E030000000000000000000000000000000000000000 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-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hy droxy-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-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydro xyphosphoryl]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-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hy droxypropoxy]-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-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hy droxypropoxy]-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-[2,3-dimethanoyloxypropoxy(oxidanyl)phosphoryl]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-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propoxy]-hydr oxy-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/C12H22O16P2/c13-7-22-1-10(16)2-25-29(18,19)26-3-1 1(17)4-27-30(20,21)28-6-12(24-9-15)5-23-8-14/h7-12,16-17H,1-6H2,(H,18,19)(H,20 ,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IWKNNMBIRHNWKT-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 "484.03830861" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H22O16P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.24" }, { 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)OC=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)OC=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 { 231, 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 "484.03830861" } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }