PC-Compounds ::= { { id { id cid 70694097 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, 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, 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, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 14, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 44, 47, 48 }, aid2 { 10, 12, 14, 15, 11, 13, 16, 49, 12, 13, 17, 18, 33, 34, 35, 36, 29, 62, 30, 63, 31, 64, 32, 65, 37, 38, 72, 75, 33, 39, 41, 35, 40, 42, 41, 43, 42, 44, 39, 47, 40, 48, 45, 47, 46, 48, 45, 70, 71, 46, 73, 74, 30, 33, 50, 34, 51, 32, 35, 52, 36, 53, 54, 37, 55, 56, 38, 57, 58, 59, 60, 61, 43, 44, 66, 67, 45, 46, 68, 69 }, 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, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, 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, double, double, single, single } }, stereo { tetrahedral { center 2, above 11, top 13, bottom 16, below 49, parity any, type tetrahedral }, tetrahedral { center 29, above 6, top 33, bottom 30, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 7, top 29, bottom 34, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 8, top 35, bottom 32, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 9, top 31, bottom 36, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 4, top 19, bottom 29, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 30, bottom 37, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 20, bottom 31, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 5, top 32, bottom 38, 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, 75 }, conformers { { x { { 84752, 10, -4 }, { 119209, 10, -4 }, { 10198, 10, -3 }, { 59405, 10, -4 }, { 154043, 10, -4 }, { 34026, 10, -4 }, { 46844, 10, -4 }, { 157178, 10, -4 }, { 136475, 10, -4 }, { 76651, 10, -4 }, { 127309, 10, -4 }, { 92852, 10, -4 }, { 111109, 10, -4 }, { 90615, 10, -4 }, { 78888, 10, -4 }, { 113345, 10, -4 }, { 106063, 10, -4 }, { 97897, 10, -4 }, { 46783, 10, -4 }, { 169935, 10, -4 }, { 46783, 10, -4 }, { 185225, 10, -4 }, { 2866, 10, -3 }, { 17374, 10, -3 }, { 2, 10, 0 }, { 190694, 10, -4 }, { 2866, 10, -3 }, { 202239, 10, -4 }, { 44026, 10, -4 }, { 49917, 10, -4 }, { 154071, 10, -4 }, { 144555, 10, -4 }, { 49889, 10, -4 }, { 59422, 10, -4 }, { 159935, 10, -4 }, { 144538, 10, -4 }, { 67523, 10, -4 }, { 136438, 10, -4 }, { 3732, 10, -3 }, { 175785, 10, -4 }, { 52619, 10, -4 }, { 175757, 10, -4 }, { 3732, 10, -3 }, { 185285, 10, -4 }, { 2866, 10, -3 }, { 19274, 10, -3 }, { 2, 10, 0 }, { 181194, 10, -4 }, { 125073, 10, -4 }, { 41201, 10, -4 }, { 54309, 10, -4 }, { 149695, 10, -4 }, { 145536, 10, -4 }, { 54266, 10, -4 }, { 64942, 10, -4 }, { 162759, 10, -4 }, { 145497, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 132962, 10, -4 }, { 14089, 10, -3 }, { 30935, 10, -4 }, { 51, 10, -1 }, { 153037, 10, -4 }, { 137134, 10, -4 }, { 58819, 10, -4 }, { 173821, 10, -4 }, { 14631, 10, -4 }, { 179926, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 88084, 10, -4 }, { 206861, 10, -4 }, { 203507, 10, -4 }, { 102428, 10, -4 } }, y { { 10359, 10, -4 }, { 1392, 10, -3 }, { 12139, 10, -4 }, { -7286, 10, -4 }, { 18458, 10, -4 }, { -2242, 10, -4 }, { 15337, 10, -4 }, { 44144, 10, -4 }, { 37456, 10, -4 }, { 4495, 10, -4 }, { 19784, 10, -4 }, { 16223, 10, -4 }, { 8056, 10, -4 }, { 2258, 10, -4 }, { 18459, 10, -4 }, { 2202, 10, -3 }, { 21268, 10, -4 }, { 3011, 10, -4 }, { -19865, 10, -4 }, { 26521, 10, -4 }, { -35959, 10, -4 }, { 21494, 10, -4 }, { -17912, 10, -4 }, { 44347, 10, -4 }, { -32912, 10, -4 }, { 47889, 10, -4 }, { -47912, 10, -4 }, { 34977, 10, -4 }, { -2259, 10, -4 }, { 5821, 10, -4 }, { 34638, 10, -4 }, { 31565, 10, -4 }, { -1036, 10, -3 }, { 2714, 10, -4 }, { 26538, 10, -4 }, { 21565, 10, -4 }, { 8578, 10, -4 }, { 15701, 10, -4 }, { -22912, 10, -4 }, { 34558, 10, -4 }, { -27912, 10, -4 }, { 18463, 10, -4 }, { -32912, 10, -4 }, { 31435, 10, -4 }, { -37912, 10, -4 }, { 381, 10, -2 }, { -22912, 10, -4 }, { 51012, 10, -4 }, { 582, 10, -3 }, { -7779, 10, -4 }, { 10197, 10, -4 }, { 3903, 10, -3 }, { 37687, 10, -4 }, { -14751, 10, -4 }, { -11, 10, -3 }, { 32057, 10, -4 }, { 15439, 10, -4 }, { 13712, 10, -4 }, { 12893, 10, -4 }, { 10567, 10, -4 }, { 11386, 10, -4 }, { 3133, 10, -4 }, { 19937, 10, -4 }, { 48758, 10, -4 }, { 43621, 10, -4 }, { -27912, 10, -4 }, { 12573, 10, -4 }, { -19812, 10, -4 }, { 57081, 10, -4 }, { -51012, 10, -4 }, { -51012, 10, -4 }, { -3401, 10, -4 }, { 3911, 10, -3 }, { 28908, 10, -4 }, { 2629, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 29, 30, 31, 32, 33, 34, 35, 36, 39, 40, 43, 44 }, aid2 { 49, 39, 41, 40, 42, 41, 43, 42, 44, 39, 47, 40, 48, 45, 47, 46, 48, 6, 7, 8, 9, 19, 37, 20, 38, 43, 44, 45, 46 } } } } } }, 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 { 134, 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 23 }, { 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 '00000371E27BFC03000000000000000000000000000162C489002C58 0000000000005801FE00011E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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/C20H26BN10O15P3/c21-47(36,41-1-7-11(32)13(34)19(4 3-7)30-5-28-9-15(22)24-3-26-17(9)30)45-49(39,40)46-48(37,38)42-2-8-12(33)14(35 )20(44-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37 ,38)(H,39,40)(H2,22,24,26)(H2,23,25,27)/t7-,8-,11-,12-,13-,14-,19-,20-,47?/m1/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HETGYCJSGOITIA-LSLRXKDQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "750.0885013" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26BN10O15P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "750.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]P(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)OP(=O)(O)OP (=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)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=NC3=C(N=CN=C32 )N)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)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 { 367, 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 "750.0885013" } }, 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 } } }