PC-Compounds ::= { { id { id cid 70676311 }, 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 }, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 13, 14, 11, 15, 12, 15, 28, 61, 14, 21, 22, 16, 19, 20, 22, 23, 21, 29, 27, 29, 27, 30, 60, 12, 13, 33, 14, 34, 16, 35, 36, 17, 18, 37, 38, 39, 40, 41, 42, 43, 44, 25, 26, 45, 24, 46, 47, 23, 48, 27, 28, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 31, 62, 63, 32, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 12, below 36, 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 }, conformers { { x { { 6408, 10, -3 }, { 88945, 10, -4 }, { 88917, 10, -4 }, { 24157, 10, -4 }, { 66838, 10, -4 }, { 57121, 10, -4 }, { 66838, 10, -4 }, { 48715, 10, -4 }, { 40055, 10, -4 }, { 48715, 10, -4 }, { 79477, 10, -4 }, { 7946, 10, -3 }, { 69972, 10, -4 }, { 69944, 10, -4 }, { 94767, 10, -4 }, { 66898, 10, -4 }, { 102867, 10, -4 }, { 102847, 10, -4 }, { 54047, 10, -4 }, { 50416, 10, -4 }, { 57375, 10, -4 }, { 72674, 10, -4 }, { 57375, 10, -4 }, { 40639, 10, -4 }, { 44269, 10, -4 }, { 60751, 10, -4 }, { 48715, 10, -4 }, { 33934, 10, -4 }, { 40055, 10, -4 }, { 40055, 10, -4 }, { 40055, 10, -4 }, { 31395, 10, -4 }, { 79503, 10, -4 }, { 79456, 10, -4 }, { 6385, 10, -3 }, { 63819, 10, -4 }, { 7304, 10, -3 }, { 67126, 10, -4 }, { 106503, 10, -4 }, { 10789, 10, -3 }, { 99232, 10, -4 }, { 99194, 10, -4 }, { 107857, 10, -4 }, { 1065, 10, -2 }, { 60109, 10, -4 }, { 48084, 10, -4 }, { 55669, 10, -4 }, { 78874, 10, -4 }, { 42971, 10, -4 }, { 35386, 10, -4 }, { 45569, 10, -4 }, { 38207, 10, -4 }, { 4297, 10, -3 }, { 65351, 10, -4 }, { 64908, 10, -4 }, { 56151, 10, -4 }, { 31602, 10, -4 }, { 39187, 10, -4 }, { 34686, 10, -4 }, { 54084, 10, -4 }, { 2, 10, 0 }, { 37934, 10, -4 }, { 33949, 10, -4 }, { 45424, 10, -4 }, { 26025, 10, -4 }, { 31395, 10, -4 } }, y { { 14513, 10, -4 }, { 22517, 10, -4 }, { 6422, 10, -4 }, { 23557, 10, -4 }, { -3093, 10, -4 }, { 34204, 10, -4 }, { -19188, 10, -4 }, { -114, 10, -3 }, { -1614, 10, -3 }, { -3114, 10, -3 }, { 19486, 10, -4 }, { 9486, 10, -4 }, { 22593, 10, -4 }, { 6412, 10, -4 }, { 1446, 10, -3 }, { 32109, 10, -4 }, { 20323, 10, -4 }, { 8568, 10, -4 }, { 4372, 10, -3 }, { 26785, 10, -4 }, { -614, 10, -3 }, { -1114, 10, -3 }, { -1614, 10, -3 }, { 28881, 10, -4 }, { 45816, 10, -4 }, { 5114, 10, -3 }, { -2114, 10, -3 }, { 21461, 10, -4 }, { -614, 10, -3 }, { -3614, 10, -3 }, { -4614, 10, -3 }, { -5114, 10, -3 }, { 27986, 10, -4 }, { 986, 10, -4 }, { 23573, 10, -4 }, { 5453, 10, -4 }, { 32961, 10, -4 }, { 38304, 10, -4 }, { 15301, 10, -4 }, { 23959, 10, -4 }, { 25346, 10, -4 }, { 3558, 10, -4 }, { 4915, 10, -4 }, { 13577, 10, -4 }, { 42421, 10, -4 }, { 2104, 10, -3 }, { 2349, 10, -3 }, { -1114, 10, -3 }, { 34625, 10, -4 }, { 32175, 10, -4 }, { 51879, 10, -4 }, { 47116, 10, -4 }, { 39754, 10, -4 }, { 46984, 10, -4 }, { 55741, 10, -4 }, { 55297, 10, -4 }, { 15716, 10, -4 }, { 18166, 10, -4 }, { -304, 10, -3 }, { -3424, 10, -3 }, { 18957, 10, -4 }, { -30314, 10, -4 }, { -37217, 10, -4 }, { -4924, 10, -3 }, { -4804, 10, -3 }, { -5734, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 21, 23 }, aid2 { 21, 22, 22, 23, 21, 29, 27, 29, 33, 34, 16, 5, 23, 27 } } } } } }, 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 { 638, 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 9 }, { 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 2 }, { 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 '00000371F07BB8000000000000000000000000000001624480002C00 0000000012005801F800001E0010080000083CE1970607F8BFCC1600A0012663640080802D1110 A00950A028541093580240C9403F44080F1002D60020B010020000000000000000000000000000 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 "3-[[(3aR,4R,6R,6aR)-4-[6-(allylamino)purin-9-yl]-2,2-dimet hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]pro pan-1-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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)-9 -purinyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylam ino]-1-propanol" }, { 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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-te trahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)pu rin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylam ino]propan-1-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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)pu rin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-yl-a mino]propan-1-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 "3-[[(3aR,4R,6R,6aR)-4-[6-(allylamino)purin-9-yl]-2,2-dimet hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]pro pan-1-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/C22H34N6O4/c1-6-8-23-19-16-20(25-12-24-19)28(13-2 6-16)21-18-17(31-22(4,5)32-18)15(30-21)11-27(14(2)3)9-7-10-29/h6,12-15,17-18,2 1,29H,1,7-11H2,2-5H3,(H,23,24,25)/t15-,17-,18-,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VKRANYQUPVRCPG-QTQZEZTPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 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 "446.26415359" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H34N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCCO)CC1C2C(C(O1)N3C=NC4=C(N=CN=C43)NCC=C)OC(O2)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCCO)C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN= C43)NCC=C)OC(O2)(C)C" }, { 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 { 107, 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 "446.26415359" } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }