PC-Compounds ::= { { id { id cid 70694093 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { p, p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h }, radical { { aid 53, type triplet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 18, 19, 22, 23, 26, 27, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 46, 46, 48, 48, 49, 49, 50, 50 }, aid2 { 12, 16, 18, 20, 13, 17, 19, 21, 16, 24, 26, 28, 17, 25, 27, 29, 24, 25, 30, 53, 39, 41, 40, 42, 35, 66, 36, 67, 37, 68, 38, 69, 43, 44, 45, 47, 76, 77, 51, 52, 78, 79, 41, 45, 46, 42, 47, 48, 45, 51, 72, 47, 52, 74, 37, 39, 54, 38, 40, 55, 41, 56, 42, 57, 43, 58, 44, 59, 60, 61, 62, 63, 64, 65, 49, 70, 50, 71, 51, 73, 52, 75 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 35, above 8, top 37, bottom 39, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 9, top 38, bottom 40, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 10, top 41, bottom 35, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 11, top 42, bottom 36, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 6, top 35, bottom 43, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 7, top 36, bottom 44, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 6, top 31, bottom 37, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 7, top 32, bottom 38, below 61, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 68909, 10, -4 }, { 132201, 10, -4 }, { 84732, 10, -4 }, { 116378, 10, -4 }, { 100555, 10, -4 }, { 50298, 10, -4 }, { 163902, 10, -4 }, { 3133, 10, -3 }, { 141302, 10, -4 }, { 24608, 10, -4 }, { 158902, 10, -4 }, { 63031, 10, -4 }, { 138079, 10, -4 }, { 59529, 10, -4 }, { 171151, 10, -4 }, { 74787, 10, -4 }, { 126324, 10, -4 }, { 76999, 10, -4 }, { 140292, 10, -4 }, { 60819, 10, -4 }, { 124111, 10, -4 }, { 42208, 10, -4 }, { 205035, 10, -4 }, { 94677, 10, -4 }, { 106433, 10, -4 }, { 85778, 10, -4 }, { 117424, 10, -4 }, { 83687, 10, -4 }, { 115333, 10, -4 }, { 92465, 10, -4 }, { 42208, 10, -4 }, { 176503, 10, -4 }, { 50868, 10, -4 }, { 188093, 10, -4 }, { 37208, 10, -4 }, { 150812, 10, -4 }, { 34118, 10, -4 }, { 158902, 10, -4 }, { 47208, 10, -4 }, { 153902, 10, -4 }, { 42208, 10, -4 }, { 166993, 10, -4 }, { 53086, 10, -4 }, { 148025, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 178582, 10, -4 }, { 183935, 10, -4 }, { 33548, 10, -4 }, { 193445, 10, -4 }, { 42208, 10, -4 }, { 195524, 10, -4 }, { 108645, 10, -4 }, { 31085, 10, -4 }, { 149842, 10, -4 }, { 33148, 10, -4 }, { 164427, 10, -4 }, { 53332, 10, -4 }, { 156717, 10, -4 }, { 36684, 10, -4 }, { 167962, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 153597, 10, -4 }, { 146316, 10, -4 }, { 33852, 10, -4 }, { 140013, 10, -4 }, { 2, 10, 0 }, { 153533, 10, -4 }, { 28179, 10, -4 }, { 182646, 10, -4 }, { 56238, 10, -4 }, { 28179, 10, -4 }, { 189382, 10, -4 }, { 198053, 10, -4 }, { 76351, 10, -4 }, { 139644, 10, -4 }, { 80762, 10, -4 }, { 112408, 10, -4 } }, y { { 2164, 10, -4 }, { -26016, 10, -4 }, { -4881, 10, -4 }, { -18971, 10, -4 }, { -11926, 10, -4 }, { 2681, 10, -3 }, { -41151, 10, -4 }, { 9209, 10, -4 }, { -53751, 10, -4 }, { 299, 10, -2 }, { -66539, 10, -4 }, { 10254, 10, -4 }, { -34106, 10, -4 }, { 42688, 10, -4 }, { -70224, 10, -4 }, { -5926, 10, -4 }, { -17925, 10, -4 }, { 8042, 10, -4 }, { -20138, 10, -4 }, { -3714, 10, -4 }, { -31893, 10, -4 }, { 72688, 10, -4 }, { -63022, 10, -4 }, { -3836, 10, -4 }, { -20016, 10, -4 }, { -14826, 10, -4 }, { -28916, 10, -4 }, { 5064, 10, -4 }, { -9025, 10, -4 }, { -17804, 10, -4 }, { 42688, 10, -4 }, { -53751, 10, -4 }, { 57688, 10, -4 }, { -66623, 10, -4 }, { 17299, 10, -4 }, { -50661, 10, -4 }, { 2681, 10, -3 }, { -56539, 10, -4 }, { 17299, 10, -4 }, { -41151, 10, -4 }, { 32688, 10, -4 }, { -50661, 10, -4 }, { 9209, 10, -4 }, { -3306, 10, -3 }, { 47688, 10, -4 }, { 47688, 10, -4 }, { -63533, 10, -4 }, { -4706, 10, -3 }, { 57688, 10, -4 }, { -5015, 10, -3 }, { 62688, 10, -4 }, { -59932, 10, -4 }, { -6048, 10, -4 }, { 18269, 10, -4 }, { -56785, 10, -4 }, { 32933, 10, -4 }, { -59354, 10, -4 }, { 18269, 10, -4 }, { -35626, 10, -4 }, { 35502, 10, -4 }, { -56785, 10, -4 }, { 6491, 10, -4 }, { 3249, 10, -4 }, { -30342, 10, -4 }, { -27101, 10, -4 }, { 3545, 10, -4 }, { -59816, 10, -4 }, { 25751, 10, -4 }, { -69639, 10, -4 }, { 44588, 10, -4 }, { -40996, 10, -4 }, { 60788, 10, -4 }, { 60788, 10, -4 }, { -72688, 10, -4 }, { -46002, 10, -4 }, { 14208, 10, -4 }, { -13972, 10, -4 }, { -1847, 10, -3 }, { -3256, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 42, 46, 48, 49, 50 }, aid2 { 45, 46, 47, 48, 45, 51, 47, 52, 8, 9, 10, 11, 43, 44, 31, 32, 49, 50, 51, 52 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 168, 10, 1 } }, { 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 25 }, { 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 10 }, { 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 16 }, { 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 '00000371E27BBE038000000000000000000000000001224000002040 00000000000000000000011E00100820000814E18006010003C007108840215650808000000002 000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000 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/C18H26BN4O25P5/c19-49(32,45-52(37,38)47-50(33,34) 41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42- 6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,( H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31)/t7-,8-,11-,12-,13- ,14-,15-,16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QBOYPIZFLGZBDE-NCOIDOBVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "863.9667275" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H26BN4O25P5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "864.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]P(=O)(OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O) O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=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)(OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1) N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O )NC4=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 { 42, 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 "863.9667275" } }, count { heavy-atom 53, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }