PC-Compounds ::= { { id { id cid 70880709 }, 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, o, o, o, o, o, o, o, o, n, 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, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 40, 40, 41, 44, 45 }, aid2 { 2, 5, 8, 10, 21, 22, 27, 26, 28, 29, 24, 40, 23, 67, 34, 73, 30, 31, 27, 35, 37, 28, 36, 38, 37, 39, 38, 41, 35, 44, 36, 45, 42, 44, 43, 45, 42, 76, 77, 43, 78, 79, 25, 26, 46, 23, 29, 47, 24, 48, 27, 49, 28, 50, 51, 34, 52, 53, 54, 55, 56, 32, 57, 58, 33, 59, 60, 33, 61, 62, 63, 64, 65, 66, 39, 41, 68, 69, 42, 70, 71, 72, 43, 74, 75 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 25, bottom 26, below 46, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 29, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 22, bottom 24, below 48, parity any, type tetrahedral }, tetrahedral { center 24, above 6, top 27, bottom 23, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 21, bottom 34, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 11, bottom 24, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 12, bottom 25, below 54, 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 { { 5398, 10, -3 }, { 4656, 10, -3 }, { 67644, 10, -4 }, { 46993, 10, -4 }, { 60684, 10, -4 }, { 91104, 10, -4 }, { 91142, 10, -4 }, { 614, 10, -2 }, { 26167, 10, -4 }, { 47276, 10, -4 }, { 70401, 10, -4 }, { 64214, 10, -4 }, { 70401, 10, -4 }, { 7894, 10, -3 }, { 52279, 10, -4 }, { 55114, 10, -4 }, { 43619, 10, -4 }, { 65343, 10, -4 }, { 52279, 10, -4 }, { 82562, 10, -4 }, { 48656, 10, -4 }, { 73536, 10, -4 }, { 83041, 10, -4 }, { 83024, 10, -4 }, { 57799, 10, -4 }, { 41978, 10, -4 }, { 73508, 10, -4 }, { 56771, 10, -4 }, { 70462, 10, -4 }, { 49338, 10, -4 }, { 37333, 10, -4 }, { 40669, 10, -4 }, { 3325, 10, -3 }, { 32031, 10, -4 }, { 60939, 10, -4 }, { 63183, 10, -4 }, { 76238, 10, -4 }, { 73932, 10, -4 }, { 60939, 10, -4 }, { 100246, 10, -4 }, { 72333, 10, -4 }, { 52279, 10, -4 }, { 73412, 10, -4 }, { 43619, 10, -4 }, { 56193, 10, -4 }, { 42665, 10, -4 }, { 67414, 10, -4 }, { 88561, 10, -4 }, { 82043, 10, -4 }, { 59705, 10, -4 }, { 63866, 10, -4 }, { 3861, 10, -3 }, { 67383, 10, -4 }, { 62555, 10, -4 }, { 76603, 10, -4 }, { 70689, 10, -4 }, { 5185, 10, -3 }, { 55238, 10, -4 }, { 38632, 10, -4 }, { 31439, 10, -4 }, { 36055, 10, -4 }, { 44305, 10, -4 }, { 27886, 10, -4 }, { 29597, 10, -4 }, { 26454, 10, -4 }, { 3373, 10, -3 }, { 90504, 10, -4 }, { 82438, 10, -4 }, { 76434, 10, -4 }, { 102758, 10, -4 }, { 105915, 10, -4 }, { 97734, 10, -4 }, { 2, 10, 0 }, { 38249, 10, -4 }, { 5119, 10, -3 }, { 4691, 10, -3 }, { 57648, 10, -4 }, { 87565, 10, -4 }, { 83231, 10, -4 } }, y { { -5099, 10, -4 }, { 1605, 10, -4 }, { -17371, 10, -4 }, { 27478, 10, -4 }, { 2321, 10, -4 }, { -2829, 10, -3 }, { -6534, 10, -4 }, { -11803, 10, -4 }, { 25898, 10, -4 }, { -12519, 10, -4 }, { -34977, 10, -4 }, { 3206, 10, -3 }, { -51071, 10, -4 }, { 38555, 10, -4 }, { -33024, 10, -4 }, { 47853, 10, -4 }, { -48024, 10, -4 }, { 6183, 10, -3 }, { -63024, 10, -4 }, { 5996, 10, -3 }, { 11383, 10, -4 }, { -9291, 10, -4 }, { -12398, 10, -4 }, { -22398, 10, -4 }, { 15434, 10, -4 }, { 18826, 10, -4 }, { -25471, 10, -4 }, { 25382, 10, -4 }, { 225, 10, -4 }, { -22304, 10, -4 }, { -11456, 10, -4 }, { -27289, 10, -4 }, { -20585, 10, -4 }, { 17798, 10, -4 }, { -38024, 10, -4 }, { 41947, 10, -4 }, { -43024, 10, -4 }, { 29968, 10, -4 }, { -48024, 10, -4 }, { -24238, 10, -4 }, { 45983, 10, -4 }, { -53024, 10, -4 }, { 55925, 10, -4 }, { -38024, 10, -4 }, { 57795, 10, -4 }, { 9789, 10, -4 }, { -8311, 10, -4 }, { -15222, 10, -4 }, { -2852, 10, -3 }, { 9535, 10, -4 }, { 16713, 10, -4 }, { 24032, 10, -4 }, { -26431, 10, -4 }, { 2315, 10, -3 }, { 1077, 10, -4 }, { 6421, 10, -4 }, { -27972, 10, -4 }, { -20398, 10, -4 }, { -5394, 10, -4 }, { -953, 10, -3 }, { -3143, 10, -3 }, { -32311, 10, -4 }, { -17476, 10, -4 }, { -25594, 10, -4 }, { 1509, 10, -3 }, { 11835, 10, -4 }, { -367, 10, -4 }, { -43024, 10, -4 }, { 24295, 10, -4 }, { -29906, 10, -4 }, { -21726, 10, -4 }, { -1857, 10, -3 }, { 25261, 10, -4 }, { -34924, 10, -4 }, { 61456, 10, -4 }, { -66124, 10, -4 }, { -66124, 10, -4 }, { 56299, 10, -4 }, { 66124, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wedge-down, wavy, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 24, 26, 27, 28, 35, 36, 39, 41 }, aid2 { 5, 35, 37, 36, 38, 37, 39, 38, 41, 35, 44, 36, 45, 42, 44, 43, 45, 2, 29, 7, 6, 34, 11, 12, 39, 41, 42, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 107, 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 17 }, { 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 4 }, { 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 10 }, { 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 '00000371F07BFC02000000000000000000000000000162C589122C58 0000000000005801FE00001E0010882000081CE1970607F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401F44080F0002D30020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu rin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-pyrrolidin-1-yl-phosphoryl ]oxymethyl]-4-methoxy-tetrahydrofuran-3-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu rin-9-yl)-2-(hydroxymethyl)-3-oxolanyl]oxy-(1-pyrrolidinyl)phosphoryl]oxymethy l]-4-methoxy-3-oxolanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[ [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy- pyrrolidin-1-ylphosphoryl]oxymethyl]-4-methoxyoxolan-3-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu rin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl ]-4-methoxyoxolan-3-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu rin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-yl-phosphoryl]oxymethy l]-4-methoxy-oxolan-3-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,5R)-5-adenin-9-yl-2-[[[(2R,5R)-5-adenin-9-yl-2-meth ylol-tetrahydrofuran-3-yl]oxy-pyrrolidino-phosphoryl]oxymethyl]-4-methoxy-tetr ahydrofuran-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H34N11O8P/c1-40-20-19(38)15(43-25(20)36-12-33- 18-22(27)29-10-31-24(18)36)8-41-45(39,34-4-2-3-5-34)44-13-6-16(42-14(13)7-37)3 5-11-32-17-21(26)28-9-30-23(17)35/h9-16,19-20,25,37-38H,2-8H2,1H3,(H2,26,28,30 )(H2,27,29,31)/t13?,14-,15-,16-,19?,20-,25-,45?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XPEQRXDIXCQHHS-CJNWDCDYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "647.23294408" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H34N11O8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "647.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(N4CCCC4)OC5CC(OC5C O)N6C=NC7=C(N=CN=C76)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CO[C@H]1[C@@H](O[C@@H](C1O)COP(=O)(N2CCCC2)OC3C[C@@H](O[C@ @H]3CO)N4C=NC5=C(N=CN=C54)N)N6C=NC7=C(N=CN=C76)N" }, { 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 { 246, 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 "647.23294408" } }, count { heavy-atom 45, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }