PC-Compounds ::= { { id { id cid 53301686 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 13, 8, 10, 13, 6, 12, 15, 7, 12, 7, 9, 12, 28, 11, 16, 14, 29, 30, 13, 17, 18, 31, 32, 21, 22, 33, 19, 34, 20, 35, 23, 24, 20, 36, 37, 38, 39, 40, 41, 42, 43, 25, 26, 44, 27, 45, 27, 46, 47 }, order { single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 12, below 28, 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 }, conformers { { x { { 77619, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 44026, 10, -4 }, { 59405, 10, -4 }, { 49917, 10, -4 }, { 59422, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 34026, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2904, 10, -3 }, { 2901, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 52908, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 27826, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 34415, 10, -4 }, { 2595, 10, -3 }, { 23666, 10, -4 }, { 23646, 10, -4 }, { 25901, 10, -4 }, { 34374, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 } }, y { { -3016, 10, -3 }, { -21732, 10, -4 }, { -4179, 10, -4 }, { 21474, 10, -4 }, { 16447, 10, -4 }, { 29554, 10, -4 }, { 26447, 10, -4 }, { 3868, 10, -4 }, { 821, 10, -4 }, { -4179, 10, -4 }, { -9179, 10, -4 }, { 13373, 10, -4 }, { -12226, 10, -4 }, { -12839, 10, -4 }, { 21491, 10, -4 }, { 5821, 10, -4 }, { -14179, 10, -4 }, { -12839, 10, -4 }, { 821, 10, -4 }, { -9179, 10, -4 }, { 3016, 10, -3 }, { 12839, 10, -4 }, { -215, 10, -2 }, { -4179, 10, -4 }, { -215, 10, -2 }, { -4179, 10, -4 }, { -12839, 10, -4 }, { 483, 10, -3 }, { -2059, 10, -4 }, { 1927, 10, -4 }, { -1496, 10, -3 }, { -18945, 10, -4 }, { 21502, 10, -4 }, { 12021, 10, -4 }, { -20379, 10, -4 }, { 3921, 10, -4 }, { -12279, 10, -4 }, { 33251, 10, -4 }, { 35535, 10, -4 }, { 27069, 10, -4 }, { 15949, 10, -4 }, { 7475, 10, -4 }, { 973, 10, -3 }, { 119, 10, -3 }, { -26869, 10, -4 }, { 119, 10, -3 }, { -12839, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 8, 9, 9, 11, 16, 17, 18, 18, 19, 23, 24, 25, 26 }, aid2 { 6, 12, 7, 12, 7, 12, 11, 16, 17, 19, 20, 23, 24, 20, 25, 26, 27, 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 { 533, 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 5 }, { 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 0 }, { 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 5 }, { 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 '00000371E07BA100000000000000000000000000000162C000003060 0000000000005801D000001F00080000000C28C19B0C331087080000AA02237234008200032480 801DC8013804C8886032809D119421086086028889871C89808E80000000001000000000000000 200000000000000000'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 "2-[2-(2-fluorophenyl)ethyl]-3-(1-isopropyltetrazol-5-yl)is oindolin-1-one" }, { 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 "2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yl-5-tetrazolyl) -3H-isoindol-1-one" }, { 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 "2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl) -3H-isoindol-1-one" }, { 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 "2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl) -3H-isoindol-1-one" }, { 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 "2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yl-1,2,3,4-tetra zol-5-yl)-3H-isoindol-1-one" }, { 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 "2-[2-(2-fluorophenyl)ethyl]-3-(1-isopropyltetrazol-5-yl)is oindolin-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H20FN5O/c1-13(2)26-19(22-23-24-26)18-15-8-4-5- 9-16(15)20(27)25(18)12-11-14-7-3-6-10-17(14)21/h3-10,13,18H,11-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TXDRIPWARWLSHF-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 { 31, 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 "365.16518844" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20FN5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { 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)N1C(=NN=N1)C2C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4F" }, { 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)N1C(=NN=N1)C2C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4F" }, { 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 { 639, 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 "365.16518844" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }