PC-Compounds ::= { { id { id cid 67375220 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 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, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 17, 23, 18, 24, 19, 55, 20, 56, 25, 65, 26, 66, 33, 69, 34, 70, 17, 27, 31, 18, 28, 32, 29, 31, 30, 32, 27, 37, 59, 28, 38, 60, 35, 37, 36, 38, 21, 39, 22, 40, 21, 23, 41, 22, 24, 42, 43, 44, 45, 46, 25, 47, 26, 48, 49, 50, 51, 52, 29, 30, 33, 34, 53, 54, 35, 57, 36, 58, 61, 62, 63, 64, 67, 68 }, order { 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, double, single, single, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 9, bottom 21, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 10, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 21, bottom 23, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 22, bottom 24, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 19, bottom 25, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 20, bottom 26, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 7, top 29, bottom 35, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 8, top 30, bottom 36, below 58, 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 }, conformers { { x { { 45542, 10, -4 }, { 45542, 10, -4 }, { 32867, 10, -4 }, { 32867, 10, -4 }, { 62729, 10, -4 }, { 62729, 10, -4 }, { 18072, 10, -4 }, { 18072, 10, -4 }, { 32982, 10, -4 }, { 32982, 10, -4 }, { 33062, 10, -4 }, { 33062, 10, -4 }, { 15686, 10, -4 }, { 15686, 10, -4 }, { 1654, 10, -4 }, { 1654, 10, -4 }, { 36041, 10, -4 }, { 36041, 10, -4 }, { 35988, 10, -4 }, { 35988, 10, -4 }, { 30137, 10, -4 }, { 30137, 10, -4 }, { 45509, 10, -4 }, { 45509, 10, -4 }, { 5358, 10, -3 }, { 5358, 10, -3 }, { 23535, 10, -4 }, { 23535, 10, -4 }, { 23585, 10, -4 }, { 23585, 10, -4 }, { 38858, 10, -4 }, { 38858, 10, -4 }, { 15798, 10, -4 }, { 15798, 10, -4 }, { 6038, 10, -4 }, { 6038, 10, -4 }, { 5948, 10, -4 }, { 5948, 10, -4 }, { 4044, 10, -3 }, { 4044, 10, -3 }, { 29862, 10, -4 }, { 40358, 10, -4 }, { 25543, 10, -4 }, { 25516, 10, -4 }, { 25543, 10, -4 }, { 25516, 10, -4 }, { 51043, 10, -4 }, { 51042, 10, -4 }, { 49106, 10, -4 }, { 5703, 10, -3 }, { 49106, 10, -4 }, { 5703, 10, -3 }, { 45058, 10, -4 }, { 45058, 10, -4 }, { 37001, 10, -4 }, { 37001, 10, -4 }, { 2166, 10, -3 }, { 11436, 10, -4 }, { 17035, 10, -4 }, { 17035, 10, -4 }, { 6069, 10, -4 }, { 0, 10, 0 }, { 6069, 10, -4 }, { 0, 10, 0 }, { 67733, 10, -4 }, { 67733, 10, -4 }, { 2058, 10, -4 }, { 2058, 10, -4 }, { 13548, 10, -4 }, { 13548, 10, -4 } }, y { { 120326, 10, -4 }, { 27181, 10, -4 }, { 97767, 10, -4 }, { 4621, 10, -4 }, { 10846, 10, -3 }, { 15314, 10, -4 }, { 162074, 10, -4 }, { 68928, 10, -4 }, { 132968, 10, -4 }, { 39822, 10, -4 }, { 149062, 10, -4 }, { 55917, 10, -4 }, { 129867, 10, -4 }, { 36721, 10, -4 }, { 141172, 10, -4 }, { 48026, 10, -4 }, { 123447, 10, -4 }, { 30302, 10, -4 }, { 107267, 10, -4 }, { 14121, 10, -4 }, { 115376, 10, -4 }, { 22231, 10, -4 }, { 110326, 10, -4 }, { 17181, 10, -4 }, { 104422, 10, -4 }, { 11276, 10, -4 }, { 136062, 10, -4 }, { 42917, 10, -4 }, { 146062, 10, -4 }, { 52917, 10, -4 }, { 140986, 10, -4 }, { 4784, 10, -3 }, { 152336, 10, -4 }, { 5919, 10, -3 }, { 150159, 10, -4 }, { 57014, 10, -4 }, { 13214, 10, -3 }, { 38995, 10, -4 }, { 127817, 10, -4 }, { 34672, 10, -4 }, { 106317, 10, -4 }, { 9723, 10, -4 }, { 11954, 10, -3 }, { 111243, 10, -4 }, { 26394, 10, -4 }, { 18097, 10, -4 }, { 113123, 10, -4 }, { 19977, 10, -4 }, { 10013, 10, -3 }, { 99271, 10, -4 }, { 6984, 10, -4 }, { 6125, 10, -4 }, { 140955, 10, -4 }, { 4781, 10, -3 }, { 93146, 10, -4 }, { 0, 10, 0 }, { 154355, 10, -4 }, { 63596, 10, -4 }, { 123815, 10, -4 }, { 3067, 10, -3 }, { 156359, 10, -4 }, { 151569, 10, -4 }, { 63214, 10, -4 }, { 58424, 10, -4 }, { 104799, 10, -4 }, { 11654, 10, -4 }, { 127312, 10, -4 }, { 34167, 10, -4 }, { 166314, 10, -4 }, { 73168, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 9, 9, 10, 10, 11, 11, 12, 12, 17, 18, 19, 20, 23, 24, 27, 28, 33, 34 }, aid2 { 27, 31, 28, 32, 29, 31, 30, 32, 9, 10, 3, 4, 25, 26, 29, 30, 7, 8 } } } } } }, 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 12 }, { 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 4 }, { 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 '00000371F07BFC00000000000000000000000000000162C489000000 0000040800000081E000001E0010080000081CE1960605B017CC1600A0010661640400802D3110 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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofu ran-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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl] -7,8-dihydro-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-[(2R,4S,5R)-4-hydroxy-5 -(hydroxymethyl)oxolan-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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] -7,8-dihydro-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-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-y l]-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-[(2R,4S,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/2C11H16N4O4/c2*16-3-8-6(17)1-9(19-8)15-5-14-10-7( 18)2-12-4-13-11(10)15/h2*4-9,16-18H,1-3H2,(H,12,13)/t2*6-,7+,8+,9+/m00/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RMYDVQYPESNSLX-TYIXXHQUSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "536.23431001" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H32N8O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "536.5" }, { 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.C1C(C(OC1N2C=NC3=C2NC=NCC 3O)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]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O.C1[C@@H] ([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)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 { 224, 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 "536.23431001" } }, count { heavy-atom 38, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }