PC-Compounds ::= { { id { id cid 59843660 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, b, b, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 29, type doublet }, { aid 30, type triplet } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 14, 26, 18, 27, 19, 28, 20, 21, 7, 20, 36, 8, 10, 31, 9, 32, 33, 11, 34, 35, 13, 16, 12, 15, 13, 14, 17, 18, 19, 37, 21, 38, 22, 39, 19, 24, 23, 23, 40, 29, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 30 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 10, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 53788, 10, -4 }, { 70622, 10, -4 }, { 89077, 10, -4 }, { 70052, 10, -4 }, { 27031, 10, -4 }, { 54447, 10, -4 }, { 58786, 10, -4 }, { 68786, 10, -4 }, { 75021, 10, -4 }, { 52551, 10, -4 }, { 72796, 10, -4 }, { 63786, 10, -4 }, { 54776, 10, -4 }, { 62847, 10, -4 }, { 81491, 10, -4 }, { 43686, 10, -4 }, { 4861, 10, -3 }, { 71408, 10, -4 }, { 80793, 10, -4 }, { 6008, 10, -3 }, { 34866, 10, -4 }, { 38802, 10, -4 }, { 32697, 10, -4 }, { 55741, 10, -4 }, { 61374, 10, -4 }, { 52926, 10, -4 }, { 78863, 10, -4 }, { 9807, 10, -3 }, { 22948, 10, -4 }, { 2, 10, 0 }, { 62084, 10, -4 }, { 74372, 10, -4 }, { 67406, 10, -4 }, { 80607, 10, -4 }, { 78886, 10, -4 }, { 48264, 10, -4 }, { 87046, 10, -4 }, { 43652, 10, -4 }, { 5127, 10, -3 }, { 36097, 10, -4 }, { 51303, 10, -4 }, { 50707, 10, -4 }, { 66497, 10, -4 }, { 64867, 10, -4 }, { 56252, 10, -4 }, { 46749, 10, -4 }, { 52391, 10, -4 }, { 59102, 10, -4 }, { 75351, 10, -4 }, { 83972, 10, -4 }, { 82375, 10, -4 }, { 100781, 10, -4 }, { 103646, 10, -4 }, { 95358, 10, -4 } }, y { { -26863, 10, -4 }, { -38531, 10, -4 }, { -29644, 10, -4 }, { 26177, 10, -4 }, { 7952, 10, -4 }, { 18662, 10, -4 }, { 9652, 10, -4 }, { 9652, 10, -4 }, { 1834, 10, -4 }, { 1834, 10, -4 }, { -7915, 10, -4 }, { -12254, 10, -4 }, { -7915, 10, -4 }, { -22628, 10, -4 }, { -1365, 10, -3 }, { 603, 10, -3 }, { -15542, 10, -4 }, { -28562, 10, -4 }, { -24043, 10, -4 }, { 26924, 10, -4 }, { 1739, 10, -4 }, { -15503, 10, -4 }, { -7826, 10, -4 }, { 35934, 10, -4 }, { 44196, 10, -4 }, { -36825, 10, -4 }, { -44196, 10, -4 }, { -2527, 10, -3 }, { -10052, 10, -4 }, { -19607, 10, -4 }, { 14902, 10, -4 }, { 12342, 10, -4 }, { 15697, 10, -4 }, { -856, 10, -4 }, { 6681, 10, -4 }, { 19125, 10, -4 }, { -10895, 10, -4 }, { 1223, 10, -3 }, { -21143, 10, -4 }, { -21082, 10, -4 }, { 40263, 10, -4 }, { 32315, 10, -4 }, { 40704, 10, -4 }, { 49319, 10, -4 }, { 47689, 10, -4 }, { -36291, 10, -4 }, { -43002, 10, -4 }, { -3736, 10, -3 }, { -49305, 10, -4 }, { -47709, 10, -4 }, { -39087, 10, -4 }, { -30846, 10, -4 }, { -22559, 10, -4 }, { -19695, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 21, 22 }, aid2 { 6, 13, 16, 12, 15, 14, 17, 18, 19, 21, 22, 19, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 763, 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 5 }, { 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 1 }, { 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 5 }, { 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 '00000371E37A38000000000000000000000000000000000000003000 00000608000000010000601E00100000000C2CC19806320682C004008802A15210008208002020 000088810E88C80D272284B11A84302225D6158AA98790F0FF0EA0000108001840004000021000 308000000000000000'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/C22H24B2NO5/c1-5-19(27)25-16-9-6-12-10-18(28-2)21 (29-3)22(30-4)20(12)13-7-8-15(24-23)17(26)11-14(13)16/h7-8,10-11,16H,5-6,9H2,1 -4H3,(H,25,27)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VFCZMMGBCRDLEY-INIZCTEOSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.1840582" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24B2NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B][B]C1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O) CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B][B]C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC (=O)CC" }, { 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 { 739, 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 "404.1840582" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }