PC-Compounds ::= { { id { id cid 44357301 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 14, 11, 44, 13, 45, 15, 47, 12, 16, 17, 17, 18, 16, 27, 24, 25, 26, 19, 22, 52, 19, 27, 12, 13, 38, 39, 14, 40, 15, 41, 42, 43, 18, 46, 19, 21, 23, 25, 22, 48, 49, 50, 51, 24, 28, 29, 53, 30, 54, 55, 56, 31, 57, 32, 58, 33, 34, 32, 59, 60, 35, 61, 36, 62, 37, 63, 37, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 39, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 40, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 41, parity any, 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 }, conformers { { x { { 111769, 10, -4 }, { 86389, 10, -4 }, { 99207, 10, -4 }, { 129015, 10, -4 }, { 99146, 10, -4 }, { 99146, 10, -4 }, { 81024, 10, -4 }, { 47954, 10, -4 }, { 81024, 10, -4 }, { 72364, 10, -4 }, { 96389, 10, -4 }, { 102253, 10, -4 }, { 102281, 10, -4 }, { 111786, 10, -4 }, { 119886, 10, -4 }, { 89684, 10, -4 }, { 104982, 10, -4 }, { 89684, 10, -4 }, { 81024, 10, -4 }, { 63703, 10, -4 }, { 72364, 10, -4 }, { 72364, 10, -4 }, { 62673, 10, -4 }, { 52888, 10, -4 }, { 54625, 10, -4 }, { 38013, 10, -4 }, { 72364, 10, -4 }, { 69351, 10, -4 }, { 49781, 10, -4 }, { 33977, 10, -4 }, { 66244, 10, -4 }, { 5646, 10, -3 }, { 39883, 10, -4 }, { 24036, 10, -4 }, { 35847, 10, -4 }, { 2, 10, 0 }, { 25906, 10, -4 }, { 93584, 10, -4 }, { 106629, 10, -4 }, { 106672, 10, -4 }, { 117305, 10, -4 }, { 123362, 10, -4 }, { 115434, 10, -4 }, { 83298, 10, -4 }, { 103364, 10, -4 }, { 111182, 10, -4 }, { 134037, 10, -4 }, { 74484, 10, -4 }, { 78469, 10, -4 }, { 70243, 10, -4 }, { 66258, 10, -4 }, { 86393, 10, -4 }, { 53347, 10, -4 }, { 31992, 10, -4 }, { 38424, 10, -4 }, { 66994, 10, -4 }, { 75418, 10, -4 }, { 43714, 10, -4 }, { 70385, 10, -4 }, { 54533, 10, -4 }, { 46047, 10, -4 }, { 20374, 10, -4 }, { 39509, 10, -4 }, { 13836, 10, -4 }, { 23404, 10, -4 } }, y { { 3115, 10, -3 }, { 36194, 10, -4 }, { 53773, 10, -4 }, { 42931, 10, -4 }, { 18572, 10, -4 }, { 2477, 10, -4 }, { 20524, 10, -4 }, { -32795, 10, -4 }, { -9476, 10, -4 }, { 5524, 10, -4 }, { 36177, 10, -4 }, { 28077, 10, -4 }, { 44257, 10, -4 }, { 4115, 10, -3 }, { 47014, 10, -4 }, { 15524, 10, -4 }, { 10524, 10, -4 }, { 5524, 10, -4 }, { 524, 10, -4 }, { -29476, 10, -4 }, { -24476, 10, -4 }, { -14476, 10, -4 }, { -39363, 10, -4 }, { -41425, 10, -4 }, { -25425, 10, -4 }, { -31715, 10, -4 }, { 15524, 10, -4 }, { -46806, 10, -4 }, { -5093, 10, -3 }, { -22566, 10, -4 }, { -56311, 10, -4 }, { -58373, 10, -4 }, { -14496, 10, -4 }, { -21486, 10, -4 }, { -5346, 10, -4 }, { -12336, 10, -4 }, { -4267, 10, -4 }, { 41706, 10, -4 }, { 23685, 10, -4 }, { 48634, 10, -4 }, { 38326, 10, -4 }, { 52148, 10, -4 }, { 51329, 10, -4 }, { 41569, 10, -4 }, { 58373, 10, -4 }, { 10524, 10, -4 }, { 46567, 10, -4 }, { -30302, 10, -4 }, { -23399, 10, -4 }, { -865, 10, -3 }, { -15552, 10, -4 }, { -12576, 10, -4 }, { -19358, 10, -4 }, { -33194, 10, -4 }, { -37901, 10, -4 }, { 18624, 10, -4 }, { -45527, 10, -4 }, { -52209, 10, -4 }, { -60926, 10, -4 }, { -64267, 10, -4 }, { -15165, 10, -4 }, { -26489, 10, -4 }, { -343, 10, -4 }, { -11667, 10, -4 }, { 1406, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 13, 14, 16, 18, 20, 20, 23, 23, 24, 28, 29, 30, 30, 31, 33, 34, 35, 36 }, aid2 { 16, 17, 17, 18, 16, 27, 24, 25, 19, 27, 2, 5, 3, 15, 18, 19, 23, 25, 24, 28, 29, 31, 32, 33, 34, 32, 35, 36, 37, 37 } } } } } }, 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 { 744, 10, 0 } }, { 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 8 }, { 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 8 }, { 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 '00000371E07BB800000000000000000000000000000162C480003C60 8000000000005801FE00001E00100800000C1CE19F063DF0FFCC1600A0033667640082802D3112 A009D8A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000 040000000000000000'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 "2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydr oxymethyl)tetrahydrofuran-3,4-diol" }, { 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 "2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)-3-indolyl]ethy lamino]-9-purinyl]oxolane-3,4-diol" }, { 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 "2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydr oxymethyl)oxolane-3,4-diol" }, { 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 "2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydr oxymethyl)oxolane-3,4-diol" }, { 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 "2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)indol-3-yl]ethy lamino]purin-9-yl]oxolane-3,4-diol" }, { 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 "2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-methy lol-tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H28N6O4/c34-14-21-23(35)24(36)27(37-21)33-16-3 1-22-25(29-15-30-26(22)33)28-11-10-18-13-32(12-17-6-2-1-3-7-17)20-9-5-4-8-19(1 8)20/h1-9,13,15-16,21,23-24,27,34-36H,10-12,14H2,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LTOYUYRDECAFNR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "500.21720340" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)C 6C(C(C(O6)CO)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 "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)C 6C(C(C(O6)CO)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 { 131, 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 "500.21720340" } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }