PC-Compounds ::= { { id { id cid 59748399 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, 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 }, conformers { { x { { 63888, 10, -4 }, { 51213, 10, -4 }, { 81075, 10, -4 }, { 36418, 10, -4 }, { 51328, 10, -4 }, { 51408, 10, -4 }, { 34032, 10, -4 }, { 2, 10, 0 }, { 54387, 10, -4 }, { 48483, 10, -4 }, { 54335, 10, -4 }, { 63855, 10, -4 }, { 71926, 10, -4 }, { 41881, 10, -4 }, { 41931, 10, -4 }, { 57204, 10, -4 }, { 34144, 10, -4 }, { 24384, 10, -4 }, { 24294, 10, -4 }, { 58786, 10, -4 }, { 43889, 10, -4 }, { 43862, 10, -4 }, { 58704, 10, -4 }, { 69389, 10, -4 }, { 67452, 10, -4 }, { 75376, 10, -4 }, { 63404, 10, -4 }, { 29782, 10, -4 }, { 55347, 10, -4 }, { 35381, 10, -4 }, { 24415, 10, -4 }, { 18346, 10, -4 }, { 86079, 10, -4 }, { 20404, 10, -4 }, { 31894, 10, -4 } }, y { { -9404, 10, -4 }, { -31963, 10, -4 }, { -2127, 10, -3 }, { 32344, 10, -4 }, { 3238, 10, -4 }, { 19333, 10, -4 }, { 137, 10, -4 }, { 11442, 10, -4 }, { -6282, 10, -4 }, { -14353, 10, -4 }, { -22463, 10, -4 }, { -19404, 10, -4 }, { -25308, 10, -4 }, { 6333, 10, -4 }, { 16332, 10, -4 }, { 11256, 10, -4 }, { 22606, 10, -4 }, { 2043, 10, -3 }, { 2411, 10, -4 }, { -1913, 10, -4 }, { -1019, 10, -3 }, { -18487, 10, -4 }, { -26861, 10, -4 }, { -16607, 10, -4 }, { -296, 10, -2 }, { -30459, 10, -4 }, { 11225, 10, -4 }, { 27012, 10, -4 }, { -36584, 10, -4 }, { -5915, 10, -4 }, { 2663, 10, -3 }, { 2184, 10, -3 }, { -24931, 10, -4 }, { -2417, 10, -4 }, { 36584, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wedge-down, aromatic, wedge-up }, aid1 { 5, 5, 6, 6, 9, 11, 12, 14, 17 }, aid2 { 14, 16, 15, 16, 5, 2, 13, 15, 4 } } } } } }, 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 { 356, 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 6 }, { 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 2 }, { 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 '00000371E073B8000000000000000000000000000001624000000000 00000400000000818000001E0010080000081CE1960605B017CC1600A0010661640400802D3110 A0015080385808837C0240C8011E40000F0002D35020B030020000000000000000000000000000 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 "(8R)-3-[(5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2- yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-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 "(8R)-3-[(5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-7,8-d ihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol" }, { 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 "(8R)-3-[(5R)-4-hydroxy-5-(hydroxymethyl)oxol an-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-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 "(8R)-3-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-d ihydro-4H-imidazo[4,5-d][1,3]diazepin-8-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 "(8R)-3-[(5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-7,8 -dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-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 "(8R)-3-[(5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-7, 8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-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/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18) 2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6?,7-,8-,9?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FPVKHBSQESCIEP-OMRMXDSLSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -21, 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 "268.11715500" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H16N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)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[C@H](C2=C(NC=N1)N(C=N2)C3CC([C@H](O3)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 { 112, 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 "268.11715500" } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }