PC-Compounds ::= { { id { id cid 67818472 }, 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, 80 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39 }, aid2 { 11, 14, 12, 51, 13, 52, 15, 16, 17, 14, 19, 20, 19, 32, 28, 30, 65, 27, 32, 28, 33, 27, 79, 80, 12, 15, 40, 13, 41, 14, 42, 43, 44, 45, 21, 22, 46, 18, 47, 48, 23, 49, 50, 24, 25, 53, 54, 55, 56, 57, 58, 59, 26, 60, 61, 25, 27, 62, 28, 63, 64, 31, 35, 36, 37, 33, 34, 34, 38, 66, 39, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 39, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 11, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 12, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 13, below 43, 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, 80 }, conformers { { x { { 130817, 10, -4 }, { 127727, 10, -4 }, { 148418, 10, -4 }, { 109939, 10, -4 }, { 148418, 10, -4 }, { 161953, 10, -4 }, { 64103, 10, -4 }, { 177764, 10, -4 }, { 64103, 10, -4 }, { 179544, 10, -4 }, { 124939, 10, -4 }, { 130817, 10, -4 }, { 140328, 10, -4 }, { 140328, 10, -4 }, { 114939, 10, -4 }, { 114939, 10, -4 }, { 99939, 10, -4 }, { 94939, 10, -4 }, { 157869, 10, -4 }, { 148409, 10, -4 }, { 109939, 10, -4 }, { 124939, 10, -4 }, { 84939, 10, -4 }, { 163733, 10, -4 }, { 157856, 10, -4 }, { 79939, 10, -4 }, { 17368, 10, -3 }, { 69939, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 1719, 10, -2 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 122125, 10, -4 }, { 135201, 10, -4 }, { 145852, 10, -4 }, { 139358, 10, -4 }, { 109113, 10, -4 }, { 116016, 10, -4 }, { 108739, 10, -4 }, { 94113, 10, -4 }, { 101016, 10, -4 }, { 100765, 10, -4 }, { 93863, 10, -4 }, { 131876, 10, -4 }, { 14777, 10, -3 }, { 143387, 10, -4 }, { 115309, 10, -4 }, { 106839, 10, -4 }, { 10457, 10, -3 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 79113, 10, -4 }, { 86016, 10, -4 }, { 159751, 10, -4 }, { 85765, 10, -4 }, { 78863, 10, -4 }, { 66029, 10, -4 }, { 174431, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 185711, 10, -4 }, { 177013, 10, -4 } }, y { { -3126, 10, -4 }, { -28817, 10, -4 }, { -22094, 10, -4 }, { -2556, 10, -4 }, { -339, 10, -4 }, { -12547, 10, -4 }, { 22812, 10, -4 }, { -5475, 10, -4 }, { 6717, 10, -4 }, { 11754, 10, -4 }, { -11216, 10, -4 }, { -19307, 10, -4 }, { -16216, 10, -4 }, { -6216, 10, -4 }, { -11216, 10, -4 }, { 6104, 10, -4 }, { -2556, 10, -4 }, { 6104, 10, -4 }, { -3419, 10, -4 }, { 9602, 10, -4 }, { 14764, 10, -4 }, { 6104, 10, -4 }, { 6104, 10, -4 }, { 4682, 10, -4 }, { 12699, 10, -4 }, { 14764, 10, -4 }, { 3654, 10, -4 }, { 14764, 10, -4 }, { 24764, 10, -4 }, { 19764, 10, -4 }, { 19764, 10, -4 }, { -13575, 10, -4 }, { 9764, 10, -4 }, { 24764, 10, -4 }, { 29764, 10, -4 }, { 16104, 10, -4 }, { 33425, 10, -4 }, { 9764, 10, -4 }, { 4764, 10, -4 }, { -5692, 10, -4 }, { -23691, 10, -4 }, { -13402, 10, -4 }, { -93, 10, -4 }, { -13337, 10, -4 }, { -17322, 10, -4 }, { 6104, 10, -4 }, { -4677, 10, -4 }, { -8662, 10, -4 }, { 8225, 10, -4 }, { 1221, 10, -3 }, { -33425, 10, -4 }, { -2826, 10, -3 }, { 13238, 10, -4 }, { 17864, 10, -4 }, { 20134, 10, -4 }, { 11664, 10, -4 }, { -96, 10, -4 }, { 6104, 10, -4 }, { 12304, 10, -4 }, { 3984, 10, -4 }, { -2, 10, -4 }, { 18602, 10, -4 }, { 16885, 10, -4 }, { 2087, 10, -3 }, { 28705, 10, -4 }, { -19235, 10, -4 }, { 30964, 10, -4 }, { 35134, 10, -4 }, { 32864, 10, -4 }, { 24395, 10, -4 }, { 19204, 10, -4 }, { 10735, 10, -4 }, { 13004, 10, -4 }, { 30325, 10, -4 }, { 38794, 10, -4 }, { 36525, 10, -4 }, { 6664, 10, -4 }, { -1436, 10, -4 }, { 11117, 10, -4 }, { 17414, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 19, 20, 24, 24, 30, 30, 31, 31, 33, 38 }, aid2 { 19, 20, 19, 32, 28, 30, 27, 32, 28, 33, 15, 2, 3, 5, 24, 25, 25, 27, 33, 34, 34, 38, 39, 39 } } } } } }, 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 { 797, 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 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 '00000371F07BB000000000000000000000000000000162C480003C40 0000000000005801FE00001E00100800000E3CE19F063FF0FFCD9600A0033667640082802DB112 A009D9203874988B78E2C0D9D19F64086F9002DBC827B090C20F88000040000000201000008000 000040000000000000'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,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[ 4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-isopropyl-amino]methyl]tetrahydrofu ran-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 "(2R,3R,4S,5R)-2-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-5-[[ 4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]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 "(2R,3R,4S,5R)-2-(4-aminopyrrol o[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl )butyl-propan-2-ylamino]methyl]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 "(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[ 4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]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 "(2R,3R,4S,5R)-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[ [4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-yl-amino]methyl]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 "(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[ 4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-isopropyl-amino]methyl]tetrahydrofu ran-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/C29H41N7O3/c1-17(2)35(12-7-6-8-23-33-20-10-9-18(2 9(3,4)5)14-21(20)34-23)15-22-24(37)25(38)28(39-22)36-13-11-19-26(30)31-16-32-2 7(19)36/h9-11,13-14,16-17,22,24-25,28,37-38H,6-8,12,15H2,1-5H3,(H,33,34)(H2,30 ,31,32)/t22-,24-,25-,28-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CRGXNUCPDBKZBI-ZYWWQZICSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "535.32708820" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H41N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.7" }, { 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(CCCCC1=NC2=C(N1)C=C(C=C2)C(C)(C)C)CC3C(C(C(O3)N4C=C C5=C(N=CN=C54)N)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 "CC(C)N(CCCCC1=NC2=C(N1)C=C(C=C2)C(C)(C)C)C[C@@H]3[C@H]([C@ H]([C@@H](O3)N4C=CC5=C(N=CN=C54)N)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 { 138, 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 "535.32708820" } }, count { heavy-atom 39, 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 } } }