PC-Compounds ::= { { id { id cid 53377432 }, 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 }, element { o, o, o, o, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34 }, aid2 { 22, 23, 21, 25, 31, 34, 32, 34, 15, 18, 25, 12, 21, 50, 9, 10, 26, 27, 11, 27, 13, 14, 35, 16, 36, 37, 17, 38, 39, 19, 20, 40, 17, 41, 42, 43, 44, 21, 24, 45, 22, 46, 47, 23, 48, 49, 51, 52, 53, 54, 55, 56, 57, 26, 58, 59, 28, 29, 30, 31, 60, 33, 61, 32, 33, 62, 63, 64 }, order { single, single, double, double, 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, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 6, top 21, bottom 24, below 45, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 46218, 10, -4 }, { 43961, 10, -4 }, { 77864, 10, -4 }, { 14089, 10, -3 }, { 14089, 10, -3 }, { 63852, 10, -4 }, { 45772, 10, -4 }, { 8962, 10, -3 }, { 96312, 10, -4 }, { 9462, 10, -3 }, { 104402, 10, -4 }, { 35827, 10, -4 }, { 29136, 10, -4 }, { 30827, 10, -4 }, { 57974, 10, -4 }, { 2, 10, 0 }, { 21045, 10, -4 }, { 59785, 10, -4 }, { 48029, 10, -4 }, { 62041, 10, -4 }, { 49839, 10, -4 }, { 42151, 10, -4 }, { 56164, 10, -4 }, { 65662, 10, -4 }, { 73797, 10, -4 }, { 79675, 10, -4 }, { 105447, 10, -4 }, { 114107, 10, -4 }, { 122767, 10, -4 }, { 114107, 10, -4 }, { 131428, 10, -4 }, { 131428, 10, -4 }, { 122767, 10, -4 }, { 146726, 10, -4 }, { 39204, 10, -4 }, { 34151, 10, -4 }, { 26035, 10, -4 }, { 28911, 10, -4 }, { 36491, 10, -4 }, { 6414, 10, -3 }, { 18084, 10, -4 }, { 13936, 10, -4 }, { 14845, 10, -4 }, { 20397, 10, -4 }, { 5614, 10, -3 }, { 42456, 10, -4 }, { 49738, 10, -4 }, { 67182, 10, -4 }, { 66348, 10, -4 }, { 49416, 10, -4 }, { 37011, 10, -4 }, { 37844, 10, -4 }, { 61736, 10, -4 }, { 54455, 10, -4 }, { 60646, 10, -4 }, { 69307, 10, -4 }, { 70678, 10, -4 }, { 74102, 10, -4 }, { 81384, 10, -4 }, { 122767, 10, -4 }, { 108738, 10, -4 }, { 122767, 10, -4 }, { 151335, 10, -4 }, { 151335, 10, -4 } }, y { { 26294, 10, -4 }, { -67, 10, -4 }, { 12205, 10, -4 }, { -9292, 10, -4 }, { -25387, 10, -4 }, { 2024, 10, -4 }, { -17292, 10, -4 }, { -3976, 10, -4 }, { -11407, 10, -4 }, { 4685, 10, -4 }, { 2605, 10, -4 }, { -18338, 10, -4 }, { -10906, 10, -4 }, { -26998, 10, -4 }, { 10114, 10, -4 }, { -14974, 10, -4 }, { -24919, 10, -4 }, { -7112, 10, -4 }, { 9069, 10, -4 }, { 1925, 10, -3 }, { -8157, 10, -4 }, { 17159, 10, -4 }, { 2734, 10, -3 }, { -15202, 10, -4 }, { 3069, 10, -4 }, { -5021, 10, -4 }, { -734, 10, -3 }, { -1234, 10, -3 }, { -734, 10, -3 }, { -2234, 10, -3 }, { -1234, 10, -3 }, { -2234, 10, -3 }, { -2734, 10, -3 }, { -1734, 10, -3 }, { -23537, 10, -4 }, { -7262, 10, -4 }, { -5537, 10, -4 }, { -32894, 10, -4 }, { -2952, 10, -3 }, { 10762, 10, -4 }, { -9077, 10, -4 }, { -16262, 10, -4 }, { -24919, 10, -4 }, { -31085, 10, -4 }, { -2096, 10, -4 }, { 6351, 10, -4 }, { 3109, 10, -4 }, { 15783, 10, -4 }, { 2371, 10, -3 }, { -22308, 10, -4 }, { 20626, 10, -4 }, { 12699, 10, -4 }, { 30058, 10, -4 }, { 333, 10, -2 }, { -18846, 10, -4 }, { -20218, 10, -4 }, { -11557, 10, -4 }, { -7739, 10, -4 }, { -10981, 10, -4 }, { -114, 10, -3 }, { -2544, 10, -3 }, { -3354, 10, -3 }, { -21487, 10, -4 }, { -13192, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 18, 28, 28, 29, 30, 31, 32 }, aid2 { 9, 10, 27, 11, 27, 24, 29, 30, 31, 33, 32, 33 } } } } } }, 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 { 716, 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 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 7 }, { 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 '00000371E07BB8000000000000000000000000000001E24400003440 0000000000004801C000001E00180000000C2CE19B07331E87C00400AA022372300092080220A0 001C88A1AE8C981D66A284B13BB6302266DE118EA807B0D0100E20000100000040004000020000 008000000000000000'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-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-tetra hydropyran-4-yl-amino]-N-cyclopentyl-propanamide" }, { 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-[5-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-1-oxoethyl]- (4-oxanyl)amino]-N-cyclopentylpropanamide" }, { 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-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-(oxan -4-yl)amino]-N-cyclopentylpropanamide" }, { 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-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-(oxan -4-yl)amino]-N-cyclopentylpropanamide" }, { 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-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]ethan oyl-(oxan-4-yl)amino]-N-cyclopentyl-propanamide" }, { 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-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-tetra hydropyran-4-yl-amino]-N-cyclopentyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H30N6O5/c1-15(23(31)24-17-4-2-3-5-17)29(18-8-1 0-32-11-9-18)21(30)13-28-26-22(25-27-28)16-6-7-19-20(12-16)34-14-33-19/h6-7,12 ,15,17-18H,2-5,8-11,13-14H2,1H3,(H,24,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RENXTEVPGFAWKL-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 { 26, 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 "470.22776808" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30N6O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.5" }, { 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(=O)NC1CCCC1)N(C2CCOCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4 )OCO5" }, { 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(=O)NC1CCCC1)N(C2CCOCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4 )OCO5" }, { 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 { 121, 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 "470.22776808" } }, count { heavy-atom 34, 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 } } }