PC-Compounds ::= { { id { id cid 70687861 }, 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 }, element { 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, 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 }, radical { { aid 49, type triplet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 17, 18, 21, 22, 24, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 42, 42, 44, 44, 45, 45, 46, 46 }, aid2 { 11, 15, 17, 19, 12, 16, 18, 20, 15, 23, 24, 25, 16, 23, 26, 49, 35, 37, 36, 38, 31, 62, 32, 63, 33, 64, 34, 65, 39, 40, 41, 43, 72, 73, 47, 48, 74, 37, 41, 42, 38, 43, 44, 41, 47, 68, 43, 48, 70, 33, 35, 50, 34, 36, 51, 37, 52, 38, 53, 39, 54, 40, 55, 56, 57, 58, 59, 60, 61, 45, 66, 46, 67, 47, 69, 48, 71 }, order { 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 16, top 23, bottom 26, below 49, parity any, type tetrahedral }, tetrahedral { center 31, above 7, top 33, bottom 35, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 8, top 34, bottom 36, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 9, top 37, bottom 31, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 10, top 38, bottom 32, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 31, bottom 39, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 6, top 32, bottom 40, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 5, top 27, bottom 33, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 6, top 28, bottom 34, below 57, 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 }, conformers { { x { { 68909, 10, -4 }, { 116378, 10, -4 }, { 84732, 10, -4 }, { 100555, 10, -4 }, { 50298, 10, -4 }, { 148838, 10, -4 }, { 3133, 10, -3 }, { 143079, 10, -4 }, { 24608, 10, -4 }, { 16436, 10, -3 }, { 63031, 10, -4 }, { 126324, 10, -4 }, { 59529, 10, -4 }, { 157973, 10, -4 }, { 74787, 10, -4 }, { 106433, 10, -4 }, { 76999, 10, -4 }, { 117424, 10, -4 }, { 60819, 10, -4 }, { 115333, 10, -4 }, { 42208, 10, -4 }, { 192614, 10, -4 }, { 94677, 10, -4 }, { 85778, 10, -4 }, { 83687, 10, -4 }, { 92465, 10, -4 }, { 42208, 10, -4 }, { 166634, 10, -4 }, { 50868, 10, -4 }, { 175294, 10, -4 }, { 37208, 10, -4 }, { 147147, 10, -4 }, { 34118, 10, -4 }, { 156928, 10, -4 }, { 47208, 10, -4 }, { 142147, 10, -4 }, { 42208, 10, -4 }, { 157973, 10, -4 }, { 53086, 10, -4 }, { 132201, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 166634, 10, -4 }, { 175294, 10, -4 }, { 33548, 10, -4 }, { 183954, 10, -4 }, { 42208, 10, -4 }, { 183954, 10, -4 }, { 108645, 10, -4 }, { 31085, 10, -4 }, { 140955, 10, -4 }, { 29734, 10, -4 }, { 155323, 10, -4 }, { 53332, 10, -4 }, { 139925, 10, -4 }, { 36684, 10, -4 }, { 157649, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 126629, 10, -4 }, { 13391, 10, -3 }, { 33852, 10, -4 }, { 146724, 10, -4 }, { 2, 10, 0 }, { 163071, 10, -4 }, { 28179, 10, -4 }, { 175294, 10, -4 }, { 56238, 10, -4 }, { 28179, 10, -4 }, { 175294, 10, -4 }, { 189324, 10, -4 }, { 76351, 10, -4 }, { 112408, 10, -4 }, { 80762, 10, -4 } }, y { { -6913, 10, -4 }, { -28047, 10, -4 }, { -13958, 10, -4 }, { -21002, 10, -4 }, { 17733, 10, -4 }, { -41478, 10, -4 }, { 132, 10, -4 }, { -16251, 10, -4 }, { 20823, 10, -4 }, { -20774, 10, -4 }, { 1178, 10, -4 }, { -27002, 10, -4 }, { 33611, 10, -4 }, { -57411, 10, -4 }, { -15003, 10, -4 }, { -29092, 10, -4 }, { -1035, 10, -4 }, { -37992, 10, -4 }, { -1279, 10, -3 }, { -18102, 10, -4 }, { 63611, 10, -4 }, { -57411, 10, -4 }, { -12912, 10, -4 }, { -23903, 10, -4 }, { -4012, 10, -4 }, { -2688, 10, -3 }, { 33611, 10, -4 }, { -42411, 10, -4 }, { 48611, 10, -4 }, { -57411, 10, -4 }, { 8222, 10, -4 }, { -25387, 10, -4 }, { 17733, 10, -4 }, { -27466, 10, -4 }, { 8222, 10, -4 }, { -34047, 10, -4 }, { 23611, 10, -4 }, { -37411, 10, -4 }, { 132, 10, -4 }, { -35092, 10, -4 }, { 38611, 10, -4 }, { 38611, 10, -4 }, { -52411, 10, -4 }, { -37411, 10, -4 }, { 48611, 10, -4 }, { -42411, 10, -4 }, { 53611, 10, -4 }, { -52411, 10, -4 }, { -15124, 10, -4 }, { 9192, 10, -4 }, { -25062, 10, -4 }, { 13349, 10, -4 }, { -21477, 10, -4 }, { 9192, 10, -4 }, { -39835, 10, -4 }, { 26426, 10, -4 }, { -43602, 10, -4 }, { -2586, 10, -4 }, { -5828, 10, -4 }, { -3781, 10, -3 }, { -41052, 10, -4 }, { -5532, 10, -4 }, { -11235, 10, -4 }, { 16675, 10, -4 }, { -1471, 10, -3 }, { 35511, 10, -4 }, { -31211, 10, -4 }, { 51711, 10, -4 }, { 51711, 10, -4 }, { -63611, 10, -4 }, { -39311, 10, -4 }, { 5131, 10, -4 }, { -41637, 10, -4 }, { -27547, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 36, 37, 38, 42, 44, 45, 46 }, aid2 { 49, 41, 42, 43, 44, 41, 47, 43, 48, 7, 8, 9, 10, 39, 40, 27, 28, 45, 46, 47, 48 } } } } } }, charge 0, 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 { 161, 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 22 }, { 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 9 }, { 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 14 }, { 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/C18H25BN4O22P4/c19-46(32,43-47(33,34)39-5-7-11(26 )13(28)15(41-7)22-3-1-9(24)20-17(22)30)44-49(37,38)45-48(35,36)40-6-8-12(27)14 (29)16(42-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,3 5,36)(H,37,38)(H,20,24,30)(H,21,25,31)/t7-,8-,11-,12-,13-,14-,15-,16-,46?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BZPLKTMVJOCQLR-VMOKYWTHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "784.0003966" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H25BN4O22P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "784.1" }, { 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)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)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 { 373, 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 "784.0003966" } }, count { heavy-atom 49, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }