PC-Compounds ::= { { id { id cid 6437356 }, 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 }, element { p, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16 }, aid2 { 4, 5, 6, 16, 14, 29, 14, 30, 31, 9, 11, 13, 10, 12, 24, 10, 17, 18, 14, 19, 12, 20, 21, 22, 23, 15, 25, 26, 16, 27, 28 }, order { single, single, double, 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, double, single, single } }, stereo { tetrahedral { center 10, above 8, top 9, bottom 14, below 19, parity any, type tetrahedral }, planar { left 15, ltop 13, lbottom 27, right 16, rtop 28, rbottom 1, parity opposite, type planar } }, 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 }, conformers { { x { { 68671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 63671, 10, -4 }, { 73671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 4269, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 5135, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 6538, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 77331, 10, -4 }, { 66771, 10, -4 } }, y { { -22985, 10, -4 }, { 22015, 10, -4 }, { 37015, 10, -4 }, { -27985, 10, -4 }, { -31645, 10, -4 }, { -14325, 10, -4 }, { 7015, 10, -4 }, { 27015, 10, -4 }, { 12015, 10, -4 }, { 22015, 10, -4 }, { 12015, 10, -4 }, { 22015, 10, -4 }, { -2985, 10, -4 }, { 27015, 10, -4 }, { -7985, 10, -4 }, { -17985, 10, -4 }, { 13091, 10, -4 }, { 6189, 10, -4 }, { 28215, 10, -4 }, { 6189, 10, -4 }, { 13091, 10, -4 }, { 20938, 10, -4 }, { 27841, 10, -4 }, { 33215, 10, -4 }, { -1909, 10, -4 }, { -8811, 10, -4 }, { -4885, 10, -4 }, { -21085, 10, -4 }, { 25115, 10, -4 }, { -34185, 10, -4 }, { -37015, 10, -4 } }, style { annotation { wavy }, aid1 { 10 }, aid2 { 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 326, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07338020000000000000000000000000000000000002C00 00000000000000000000001E08100820000828C98004000803C00210884020D208808000000000 000800818800000240080001201440000210009000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(E)-3-phosphonoallyl]piperazine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(E)-3-phosphonoprop-2-enyl]-2-piperazinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxyl ic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(E)-3-phosphonoallyl]piperazine-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14 )15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VZXMZMJSGLFKQI-ORCRQEGFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.07185858" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H15N2O5P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC(N1)C(=O)O)CC=CP(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC(N1)C(=O)O)C/C=C/P(=O)(O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.07185858" } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }