PC-Compounds ::= { { id { id cid 70696216 }, 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 }, element { p, p, p, 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 }, radical { { aid 45, type triplet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 13, 15, 16, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 38, 38, 40, 40, 41, 41, 42, 42 }, aid2 { 10, 12, 16, 17, 11, 14, 18, 45, 12, 14, 21, 22, 31, 33, 32, 34, 27, 58, 28, 59, 29, 60, 30, 61, 35, 36, 37, 39, 68, 43, 44, 69, 33, 37, 38, 34, 39, 40, 37, 43, 64, 39, 44, 66, 28, 31, 46, 33, 47, 30, 32, 48, 34, 49, 35, 50, 36, 51, 52, 53, 54, 55, 56, 57, 41, 62, 42, 63, 43, 65, 44, 67 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 2, above 11, top 14, bottom 18, below 45, parity any, type tetrahedral }, tetrahedral { center 27, above 6, top 28, bottom 31, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 7, top 33, bottom 27, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 8, top 30, bottom 32, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 9, top 34, bottom 29, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 27, bottom 35, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 29, bottom 36, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 4, top 23, bottom 28, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 5, top 24, bottom 30, below 53, 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 }, conformers { { x { { 68909, 10, -4 }, { 100555, 10, -4 }, { 84732, 10, -4 }, { 50298, 10, -4 }, { 119166, 10, -4 }, { 3133, 10, -3 }, { 24608, 10, -4 }, { 138134, 10, -4 }, { 144857, 10, -4 }, { 63031, 10, -4 }, { 106433, 10, -4 }, { 74787, 10, -4 }, { 59529, 10, -4 }, { 94677, 10, -4 }, { 109936, 10, -4 }, { 76999, 10, -4 }, { 60819, 10, -4 }, { 92465, 10, -4 }, { 42208, 10, -4 }, { 127256, 10, -4 }, { 85778, 10, -4 }, { 83687, 10, -4 }, { 42208, 10, -4 }, { 127256, 10, -4 }, { 50868, 10, -4 }, { 118596, 10, -4 }, { 37208, 10, -4 }, { 34118, 10, -4 }, { 132256, 10, -4 }, { 135346, 10, -4 }, { 47208, 10, -4 }, { 122256, 10, -4 }, { 42208, 10, -4 }, { 127256, 10, -4 }, { 53086, 10, -4 }, { 116378, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 118596, 10, -4 }, { 135916, 10, -4 }, { 33548, 10, -4 }, { 135916, 10, -4 }, { 42208, 10, -4 }, { 127256, 10, -4 }, { 108645, 10, -4 }, { 40023, 10, -4 }, { 29734, 10, -4 }, { 129441, 10, -4 }, { 13973, 10, -3 }, { 53332, 10, -4 }, { 116133, 10, -4 }, { 36684, 10, -4 }, { 13278, 10, -3 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 121951, 10, -4 }, { 114669, 10, -4 }, { 33852, 10, -4 }, { 2, 10, 0 }, { 1443, 10, -2 }, { 149464, 10, -4 }, { 28179, 10, -4 }, { 141286, 10, -4 }, { 56238, 10, -4 }, { 28179, 10, -4 }, { 113227, 10, -4 }, { 141286, 10, -4 }, { 76351, 10, -4 }, { 80762, 10, -4 } }, y { { 7045, 10, -4 }, { -7045, 10, -4 }, { 0, 10, 0 }, { 3169, 10, -3 }, { -3169, 10, -3 }, { 1409, 10, -3 }, { 34781, 10, -4 }, { -1409, 10, -3 }, { -34781, 10, -4 }, { 15135, 10, -4 }, { -15135, 10, -4 }, { -1045, 10, -4 }, { 47568, 10, -4 }, { 1045, 10, -4 }, { -47568, 10, -4 }, { 12923, 10, -4 }, { 1167, 10, -4 }, { -12923, 10, -4 }, { 77568, 10, -4 }, { -77568, 10, -4 }, { -9945, 10, -4 }, { 9945, 10, -4 }, { 47568, 10, -4 }, { -47568, 10, -4 }, { 62568, 10, -4 }, { -62568, 10, -4 }, { 2218, 10, -3 }, { 3169, 10, -3 }, { -2218, 10, -3 }, { -3169, 10, -3 }, { 2218, 10, -3 }, { -2218, 10, -3 }, { 37568, 10, -4 }, { -37568, 10, -4 }, { 1409, 10, -3 }, { -1409, 10, -3 }, { 52568, 10, -4 }, { 52568, 10, -4 }, { -52568, 10, -4 }, { -52568, 10, -4 }, { 62568, 10, -4 }, { -62568, 10, -4 }, { 67568, 10, -4 }, { -67568, 10, -4 }, { -1167, 10, -4 }, { 16656, 10, -4 }, { 27306, 10, -4 }, { -16656, 10, -4 }, { -27306, 10, -4 }, { 2315, 10, -3 }, { -2315, 10, -3 }, { 40383, 10, -4 }, { -40383, 10, -4 }, { 11372, 10, -4 }, { 813, 10, -3 }, { -11372, 10, -4 }, { -813, 10, -3 }, { 8426, 10, -4 }, { 30632, 10, -4 }, { -14738, 10, -4 }, { -30632, 10, -4 }, { 49468, 10, -4 }, { -49468, 10, -4 }, { 65668, 10, -4 }, { 65668, 10, -4 }, { -65668, 10, -4 }, { -65668, 10, -4 }, { 19089, 10, -4 }, { -1359, 10, -3 } }, 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 { 2, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34, 38, 40, 41, 42 }, aid2 { 45, 37, 38, 39, 40, 37, 43, 39, 44, 6, 7, 8, 9, 35, 36, 23, 24, 41, 42, 43, 44 } } } } } }, 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 { 143, 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 19 }, { 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 8 }, { 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 12 }, { 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 '00000371E27BBE030000000000000000000000000001224000002040 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/C18H24BN4O19P3/c19-43(32,37-5-7-11(26)13(28)15(39 -7)22-3-1-9(24)20-17(22)30)41-45(35,36)42-44(33,34)38-6-8-12(27)14(29)16(40-8) 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,20,2 4,30)(H,21,25,31)/t7-,8-,11-,12-,13-,14-,15-,16-,43?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBEQDZMXGMLZIB-YBIYRXCYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "704.0340657" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H24BN4O19P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "704.1" }, { 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)(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)(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 { 327, 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 "704.0340657" } }, count { heavy-atom 45, 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 } } }