PC-Compounds ::= { { id { id cid 648776 }, 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 }, element { f, o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 10, 40, 8, 9, 15, 6, 17, 18, 7, 17, 7, 11, 13, 28, 12, 14, 29, 11, 12, 16, 30, 31, 32, 33, 14, 34, 35, 36, 37, 17, 38, 39, 21, 22, 19, 20, 41, 23, 42, 43, 24, 44, 45, 25, 46, 26, 47, 24, 48, 49, 50, 51, 27, 52, 27, 53 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 11, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 12, bottom 14, below 29, 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 }, conformers { { x { { 2, 10, 0 }, { 35863, 10, -4 }, { 61434, 10, -4 }, { 57367, 10, -4 }, { 71379, 10, -4 }, { 64798, 10, -4 }, { 73458, 10, -4 }, { 688, 10, -2 }, { 66212, 10, -4 }, { 45712, 10, -4 }, { 48468, 10, -4 }, { 54002, 10, -4 }, { 8279, 10, -3 }, { 80201, 10, -4 }, { 56434, 10, -4 }, { 39284, 10, -4 }, { 61434, 10, -4 }, { 47585, 10, -4 }, { 43518, 10, -4 }, { 40154, 10, -4 }, { 42704, 10, -4 }, { 29436, 10, -4 }, { 33573, 10, -4 }, { 31494, 10, -4 }, { 36276, 10, -4 }, { 23008, 10, -4 }, { 26428, 10, -4 }, { 72494, 10, -4 }, { 6704, 10, -3 }, { 48417, 10, -4 }, { 42325, 10, -4 }, { 49943, 10, -4 }, { 58168, 10, -4 }, { 88729, 10, -4 }, { 84739, 10, -4 }, { 78252, 10, -4 }, { 86141, 10, -4 }, { 51685, 10, -4 }, { 51685, 10, -4 }, { 33743, 10, -4 }, { 51487, 10, -4 }, { 49414, 10, -4 }, { 42229, 10, -4 }, { 3651, 10, -3 }, { 44761, 10, -4 }, { 4881, 10, -3 }, { 27315, 10, -4 }, { 33573, 10, -4 }, { 27407, 10, -4 }, { 25597, 10, -4 }, { 28972, 10, -4 }, { 38396, 10, -4 }, { 16902, 10, -4 } }, y { { -45431, 10, -4 }, { -13053, 10, -4 }, { 7761, 10, -4 }, { 34217, 10, -4 }, { 26126, 10, -4 }, { 40908, 10, -4 }, { 35908, 10, -4 }, { -2065, 10, -4 }, { -11725, 10, -4 }, { -14789, 10, -4 }, { -5177, 10, -4 }, { -20381, 10, -4 }, { -7154, 10, -4 }, { -16813, 10, -4 }, { 16421, 10, -4 }, { -2245, 10, -3 }, { 25081, 10, -4 }, { 36296, 10, -4 }, { 45431, 10, -4 }, { 29604, 10, -4 }, { -31847, 10, -4 }, { -20713, 10, -4 }, { 44386, 10, -4 }, { 34604, 10, -4 }, { -39507, 10, -4 }, { -28374, 10, -4 }, { -37771, 10, -4 }, { 2914, 10, -4 }, { -17869, 10, -4 }, { 1023, 10, -4 }, { -4339, 10, -4 }, { -25068, 10, -4 }, { -24973, 10, -4 }, { -8931, 10, -4 }, { -1268, 10, -4 }, { -22698, 10, -4 }, { -18591, 10, -4 }, { 20406, 10, -4 }, { 12436, 10, -4 }, { -7227, 10, -4 }, { 41114, 10, -4 }, { 47347, 10, -4 }, { 51496, 10, -4 }, { 24588, 10, -4 }, { 25456, 10, -4 }, { -32923, 10, -4 }, { -14887, 10, -4 }, { 50586, 10, -4 }, { 45034, 10, -4 }, { 3652, 10, -3 }, { 2894, 10, -3 }, { -45333, 10, -4 }, { -27297, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 8, 9, 16, 16, 21, 22, 25, 26 }, aid2 { 6, 17, 7, 17, 7, 13, 14, 21, 22, 25, 26, 27, 27 } } } } } }, 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 { 509, 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 1 }, { 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 '00000371E07BA1000000000000000000000000000001E2C400003C40 0000060000000001C000001F00080800000C6CC19B0C311087080200A202226224000200032080 801DC80018088888662280991094700026C00388980790C0E00E80000000000000000000000000 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 "8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)- 8-azabicyclo[3.2.1]octan-3-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 "8-[(1-cyclopentyl-5-tetrazolyl)methyl]-3-(4-fluorophenyl)- 8-azabicyclo[3.2.1]octan-3-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 "8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)- 8-azabicyclo[3.2.1]octan-3-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 "8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)- 8-azabicyclo[3.2.1]octan-3-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 "8-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)methyl]-3-(4-fluor ophenyl)-8-azabicyclo[3.2.1]octan-3-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 "8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)- 8-azabicyclo[3.2.1]octan-3-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/C20H26FN5O/c21-15-7-5-14(6-8-15)20(27)11-17-9-10- 18(12-20)25(17)13-19-22-23-24-26(19)16-3-1-2-4-16/h5-8,16-18,27H,1-4,9-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AKNRRJRROLTKDX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "371.21213863" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26FN5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N2C(=NN=N2)CN3C4CCC3CC(C4)(C5=CC=C(C=C5)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N2C(=NN=N2)CN3C4CCC3CC(C4)(C5=CC=C(C=C5)F)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 { 671, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.21213863" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }