PC-Compounds ::= { { id { id cid 176863 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34 }, aid2 { 15, 47, 15, 17, 14, 16, 17, 7, 33, 8, 33, 8, 65, 10, 11, 14, 15, 12, 35, 36, 13, 37, 38, 13, 39, 40, 41, 42, 43, 44, 19, 45, 46, 18, 20, 48, 49, 21, 22, 23, 50, 51, 24, 52, 25, 53, 27, 54, 55, 26, 56, 26, 57, 28, 58, 59, 60, 29, 30, 31, 33, 32, 61, 34, 62, 34, 63, 64 }, order { single, single, double, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 21289, 10, -4 }, { 38231, 10, -4 }, { 41539, 10, -4 }, { 50199, 10, -4 }, { 94071, 10, -4 }, { 110251, 10, -4 }, { 97161, 10, -4 }, { 107161, 10, -4 }, { 32879, 10, -4 }, { 23097, 10, -4 }, { 37879, 10, -4 }, { 22052, 10, -4 }, { 31187, 10, -4 }, { 41539, 10, -4 }, { 308, 10, -2 }, { 5886, 10, -3 }, { 50199, 10, -4 }, { 5886, 10, -3 }, { 6752, 10, -3 }, { 5886, 10, -3 }, { 7618, 10, -3 }, { 6752, 10, -3 }, { 50199, 10, -4 }, { 8484, 10, -3 }, { 7618, 10, -3 }, { 8484, 10, -3 }, { 50199, 10, -4 }, { 935, 10, -2 }, { 102161, 10, -4 }, { 935, 10, -2 }, { 110821, 10, -4 }, { 102161, 10, -4 }, { 102161, 10, -4 }, { 110821, 10, -4 }, { 22449, 10, -4 }, { 16897, 10, -4 }, { 42027, 10, -4 }, { 42895, 10, -4 }, { 15987, 10, -4 }, { 20136, 10, -4 }, { 28087, 10, -4 }, { 36203, 10, -4 }, { 45524, 10, -4 }, { 37554, 10, -4 }, { 62845, 10, -4 }, { 54874, 10, -4 }, { 2, 10, 0 }, { 64965, 10, -4 }, { 6098, 10, -3 }, { 6098, 10, -3 }, { 64965, 10, -4 }, { 7618, 10, -3 }, { 6215, 10, -3 }, { 48079, 10, -4 }, { 44093, 10, -4 }, { 9021, 10, -3 }, { 7618, 10, -3 }, { 43999, 10, -4 }, { 50199, 10, -4 }, { 56399, 10, -4 }, { 88131, 10, -4 }, { 11619, 10, -3 }, { 102161, 10, -4 }, { 11619, 10, -3 }, { 93516, 10, -4 } }, y { { 2267, 10, -3 }, { 26271, 10, -4 }, { -5202, 10, -4 }, { 9798, 10, -4 }, { 15676, 10, -4 }, { 15676, 10, -4 }, { 25186, 10, -4 }, { 25186, 10, -4 }, { 9798, 10, -4 }, { 7719, 10, -4 }, { 1138, 10, -4 }, { -2226, 10, -4 }, { -6294, 10, -4 }, { 14798, 10, -4 }, { 19579, 10, -4 }, { 14798, 10, -4 }, { -202, 10, -4 }, { -5202, 10, -4 }, { 9798, 10, -4 }, { -15202, 10, -4 }, { 14798, 10, -4 }, { -202, 10, -4 }, { -20202, 10, -4 }, { 9798, 10, -4 }, { -5202, 10, -4 }, { -202, 10, -4 }, { -30202, 10, -4 }, { -5202, 10, -4 }, { -202, 10, -4 }, { -15202, 10, -4 }, { -5202, 10, -4 }, { -20202, 10, -4 }, { 9798, 10, -4 }, { -15202, 10, -4 }, { 13885, 10, -4 }, { 7719, 10, -4 }, { -347, 10, -3 }, { 4782, 10, -4 }, { -937, 10, -4 }, { -8123, 10, -4 }, { -11663, 10, -4 }, { -9938, 10, -4 }, { 19547, 10, -4 }, { 19547, 10, -4 }, { 19547, 10, -4 }, { 19547, 10, -4 }, { 28734, 10, -4 }, { -6279, 10, -4 }, { 624, 10, -4 }, { -21028, 10, -4 }, { -14126, 10, -4 }, { 20998, 10, -4 }, { -3302, 10, -4 }, { -14376, 10, -4 }, { -21279, 10, -4 }, { 12898, 10, -4 }, { -11402, 10, -4 }, { -30202, 10, -4 }, { -36402, 10, -4 }, { -30202, 10, -4 }, { -18302, 10, -4 }, { -2102, 10, -4 }, { -26402, 10, -4 }, { -18302, 10, -4 }, { 30202, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 19, 19, 21, 22, 24, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 7, 33, 8, 33, 8, 21, 22, 24, 25, 26, 26, 29, 30, 31, 32, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 675, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001E20000003060 0000000000000001D000001E00180800000E00C19B04331887020200AA0223F238008200022000 001CA8212804980820BA80911184600866860088880798C8C00FC0000000001000008000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy l]amino]methyl]cyclopentanecarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]met hyl]amino]methyl]-1-cyclopentanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]pheny l]methyl]amino]methyl]cyclopentane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy l]amino]methyl]cyclopentane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[pentanoyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phen yl]methyl]amino]methyl]cyclopentane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-valeryl-amino]m ethyl]cyclopentanecarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H31N5O3/c1-2-3-10-23(32)31(18-26(25(33)34)15-6 -7-16-26)17-19-11-13-20(14-12-19)21-8-4-5-9-22(21)24-27-29-30-28-24/h4-5,8-9,1 1-14H,2-3,6-7,10,15-18H2,1H3,(H,33,34)(H,27,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZUMPSVPHCDJCMD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.24268987" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H31N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)CC4(CCCC4)C( =O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)CC4(CCCC4)C( =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 "2021.10.14" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.24268987" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }