PC-Compounds ::= { { id { id cid 71450313 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 27, value -1 } }, radical { { aid 27, type quartet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26 }, aid2 { 6, 7, 8, 27, 7, 9, 10, 11, 19, 20, 17, 34, 18, 35, 21, 40, 41, 19, 22, 23, 23, 24, 22, 26, 25, 26, 25, 38, 39, 18, 19, 28, 20, 29, 30, 21, 31, 32, 33, 24, 36, 25, 37 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 1, above 6, top 7, bottom 8, below 27, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 19, bottom 18, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 20, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 18, bottom 21, below 31, parity clockwise, 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 }, conformers { { x { { 84752, 10, -4 }, { 10198, 10, -3 }, { 59405, 10, -4 }, { 34026, 10, -4 }, { 46844, 10, -4 }, { 76651, 10, -4 }, { 92852, 10, -4 }, { 78888, 10, -4 }, { 111109, 10, -4 }, { 106063, 10, -4 }, { 97897, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 44026, 10, -4 }, { 49917, 10, -4 }, { 49889, 10, -4 }, { 59422, 10, -4 }, { 67523, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 90615, 10, -4 }, { 4122, 10, -3 }, { 54309, 10, -4 }, { 54266, 10, -4 }, { 64942, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 30935, 10, -4 }, { 51, 10, -1 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 116131, 10, -4 }, { 102428, 10, -4 } }, y { { 2272, 10, -3 }, { 245, 10, -2 }, { 5075, 10, -4 }, { 10119, 10, -4 }, { 27698, 10, -4 }, { 16856, 10, -4 }, { 28584, 10, -4 }, { 3082, 10, -3 }, { 20417, 10, -4 }, { 33629, 10, -4 }, { 15372, 10, -4 }, { -7504, 10, -4 }, { -23598, 10, -4 }, { -5551, 10, -4 }, { -20551, 10, -4 }, { -35551, 10, -4 }, { 10102, 10, -4 }, { 18182, 10, -4 }, { 2002, 10, -4 }, { 15075, 10, -4 }, { 20939, 10, -4 }, { -10551, 10, -4 }, { -15551, 10, -4 }, { -20551, 10, -4 }, { -25551, 10, -4 }, { -10551, 10, -4 }, { 14619, 10, -4 }, { 15631, 10, -4 }, { 22558, 10, -4 }, { -239, 10, -3 }, { 12251, 10, -4 }, { 26073, 10, -4 }, { 25254, 10, -4 }, { 15494, 10, -4 }, { 32298, 10, -4 }, { -15551, 10, -4 }, { -7451, 10, -4 }, { -38651, 10, -4 }, { -38651, 10, -4 }, { 24053, 10, -4 }, { 38651, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 1, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 22, 24 }, aid2 { 27, 22, 23, 23, 24, 22, 26, 25, 26, 4, 5, 12, 21, 24, 25 } } } } } }, charge -1, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 642, 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 "2021.05.07" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371C273BC030000000000000000000000000001624000002C00 0000000000005801F800011E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14BN5O9P2/c11-26(19,25-27(20,21)22)23-1-4-6(1 7)7(18)10(24-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13, 14)(H2,20,21,22)/q-1/t4-,6-,7-,10-,26?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WRUDHZFWCSDQIN-JVXRWYCYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.0359812" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H14BN5O9P2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.01" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)OP(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C3 2)N)O)O)OP(=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 "2021.05.07" }, value fval { 212, 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 "421.0359812" } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }