PC-Compounds ::= { { id { id cid 59843659 }, 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 }, 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, b, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 27, 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, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 14, 24, 18, 25, 19, 26, 20, 23, 7, 23, 34, 8, 10, 28, 9, 29, 30, 11, 31, 32, 13, 16, 12, 15, 13, 14, 17, 18, 19, 33, 20, 35, 21, 36, 19, 22, 22, 37, 27, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 10, below 28, 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 }, conformers { { x { { 50841, 10, -4 }, { 67675, 10, -4 }, { 8613, 10, -3 }, { 24084, 10, -4 }, { 52794, 10, -4 }, { 51499, 10, -4 }, { 55838, 10, -4 }, { 65838, 10, -4 }, { 72073, 10, -4 }, { 49603, 10, -4 }, { 69848, 10, -4 }, { 60838, 10, -4 }, { 51829, 10, -4 }, { 599, 10, -2 }, { 78544, 10, -4 }, { 40738, 10, -4 }, { 45662, 10, -4 }, { 68461, 10, -4 }, { 77845, 10, -4 }, { 31919, 10, -4 }, { 35854, 10, -4 }, { 29749, 10, -4 }, { 57133, 10, -4 }, { 49978, 10, -4 }, { 75916, 10, -4 }, { 95122, 10, -4 }, { 2, 10, 0 }, { 49677, 10, -4 }, { 71424, 10, -4 }, { 64459, 10, -4 }, { 77659, 10, -4 }, { 75939, 10, -4 }, { 84098, 10, -4 }, { 45317, 10, -4 }, { 40705, 10, -4 }, { 48322, 10, -4 }, { 33149, 10, -4 }, { 63315, 10, -4 }, { 43801, 10, -4 }, { 49443, 10, -4 }, { 56155, 10, -4 }, { 72403, 10, -4 }, { 81025, 10, -4 }, { 79428, 10, -4 }, { 97834, 10, -4 }, { 100698, 10, -4 }, { 92411, 10, -4 } }, y { { -22731, 10, -4 }, { -344, 10, -2 }, { -25513, 10, -4 }, { 12084, 10, -4 }, { 40065, 10, -4 }, { 22793, 10, -4 }, { 13783, 10, -4 }, { 13783, 10, -4 }, { 5965, 10, -4 }, { 5965, 10, -4 }, { -3784, 10, -4 }, { -8123, 10, -4 }, { -3784, 10, -4 }, { -18497, 10, -4 }, { -9519, 10, -4 }, { 10161, 10, -4 }, { -11411, 10, -4 }, { -24431, 10, -4 }, { -19912, 10, -4 }, { 587, 10, -3 }, { -11372, 10, -4 }, { -3695, 10, -4 }, { 31055, 10, -4 }, { -32694, 10, -4 }, { -40065, 10, -4 }, { -21139, 10, -4 }, { -592, 10, -3 }, { 14478, 10, -4 }, { 16473, 10, -4 }, { 19828, 10, -4 }, { 3275, 10, -4 }, { 10812, 10, -4 }, { -6764, 10, -4 }, { 23256, 10, -4 }, { 16361, 10, -4 }, { -17012, 10, -4 }, { -1695, 10, -3 }, { 30592, 10, -4 }, { -32159, 10, -4 }, { -38871, 10, -4 }, { -33229, 10, -4 }, { -45174, 10, -4 }, { -43577, 10, -4 }, { -34956, 10, -4 }, { -26715, 10, -4 }, { -18428, 10, -4 }, { -15564, 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, 20, 21 }, aid2 { 6, 13, 16, 12, 15, 14, 17, 18, 19, 20, 21, 19, 22, 22 } } } } } }, 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 { 686, 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 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 "2021.05.07" }, value binary '00000371E27A38000000000000000000000000000000000000003000 00000608000000010000201E00100000000C2CC19806320682C004008802A05290008208002020 000088800E88C80D272284B11A84302225D6150AA98790F0FF0EA0000108001840004000021000 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/C20H20BNO5/c1-25-17-8-11-4-7-15(22-10-23)13-9-16( 24)14(21)6-5-12(13)18(11)20(27-3)19(17)26-2/h5-6,8-10,15H,4,7H2,1-3H3,(H,22,23 )/t15-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AOLVAJSSRAXNGF-HNNXBMFYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.1434529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20BNO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]C1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC=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]C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=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 { 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 "365.1434529" } }, count { heavy-atom 27, 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 } } }