PC-Compounds ::= { { id { id cid 53347937 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 24, 25, 32, 35, 34, 36, 14, 23, 25, 18, 24, 60, 8, 9, 27, 28, 10, 28, 12, 13, 14, 37, 15, 38, 39, 16, 40, 41, 42, 43, 17, 44, 45, 17, 46, 47, 48, 49, 19, 20, 50, 21, 51, 52, 22, 53, 54, 22, 55, 56, 57, 58, 24, 26, 59, 27, 61, 62, 63, 64, 65, 29, 30, 31, 32, 66, 33, 67, 34, 34, 68, 69, 70, 71, 72, 73, 74 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 5, top 24, bottom 26, below 59, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 71537, 10, -4 }, { 67469, 10, -4 }, { 47014, 10, -4 }, { 64334, 10, -4 }, { 51646, 10, -4 }, { 69726, 10, -4 }, { 59334, 10, -4 }, { 56244, 10, -4 }, { 69334, 10, -4 }, { 72425, 10, -4 }, { 35823, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 41701, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 79671, 10, -4 }, { 86363, 10, -4 }, { 84671, 10, -4 }, { 95498, 10, -4 }, { 94453, 10, -4 }, { 55714, 10, -4 }, { 65659, 10, -4 }, { 57524, 10, -4 }, { 49836, 10, -4 }, { 53457, 10, -4 }, { 64334, 10, -4 }, { 64334, 10, -4 }, { 55674, 10, -4 }, { 72995, 10, -4 }, { 55674, 10, -4 }, { 72995, 10, -4 }, { 64334, 10, -4 }, { 38354, 10, -4 }, { 72995, 10, -4 }, { 41989, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 36128, 10, -4 }, { 4341, 10, -3 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 76295, 10, -4 }, { 81347, 10, -4 }, { 89463, 10, -4 }, { 86587, 10, -4 }, { 79007, 10, -4 }, { 97414, 10, -4 }, { 101563, 10, -4 }, { 100653, 10, -4 }, { 95101, 10, -4 }, { 59358, 10, -4 }, { 66082, 10, -4 }, { 54852, 10, -4 }, { 46191, 10, -4 }, { 4482, 10, -3 }, { 48317, 10, -4 }, { 4915, 10, -3 }, { 50305, 10, -4 }, { 78364, 10, -4 }, { 78364, 10, -4 }, { 41454, 10, -4 }, { 32984, 10, -4 }, { 35254, 10, -4 }, { 69895, 10, -4 }, { 78364, 10, -4 }, { 76095, 10, -4 } }, y { { 30432, 10, -4 }, { 21296, 10, -4 }, { -42363, 10, -4 }, { -52363, 10, -4 }, { 28341, 10, -4 }, { 47657, 10, -4 }, { 3025, 10, -4 }, { -6485, 10, -4 }, { 3025, 10, -4 }, { -6485, 10, -4 }, { 35386, 10, -4 }, { 44522, 10, -4 }, { 34341, 10, -4 }, { 27296, 10, -4 }, { 52612, 10, -4 }, { 42431, 10, -4 }, { 51566, 10, -4 }, { 48703, 10, -4 }, { 41271, 10, -4 }, { 57363, 10, -4 }, { 45339, 10, -4 }, { 55284, 10, -4 }, { 37477, 10, -4 }, { 38522, 10, -4 }, { 20251, 10, -4 }, { 45567, 10, -4 }, { 11116, 10, -4 }, { -12363, 10, -4 }, { -22363, 10, -4 }, { -27363, 10, -4 }, { -27363, 10, -4 }, { -37363, 10, -4 }, { -37363, 10, -4 }, { -42363, 10, -4 }, { -37363, 10, -4 }, { -57363, 10, -4 }, { 36034, 10, -4 }, { 41055, 10, -4 }, { 48982, 10, -4 }, { 31623, 10, -4 }, { 28381, 10, -4 }, { 24578, 10, -4 }, { 21336, 10, -4 }, { 5533, 10, -3 }, { 58572, 10, -4 }, { 45898, 10, -4 }, { 37971, 10, -4 }, { 57751, 10, -4 }, { 53066, 10, -4 }, { 53902, 10, -4 }, { 37627, 10, -4 }, { 35902, 10, -4 }, { 6326, 10, -3 }, { 59885, 10, -4 }, { 39442, 10, -4 }, { 46628, 10, -4 }, { 55284, 10, -4 }, { 6145, 10, -3 }, { 32461, 10, -4 }, { 52673, 10, -4 }, { 49211, 10, -4 }, { 50583, 10, -4 }, { 41923, 10, -4 }, { 14583, 10, -4 }, { 6656, 10, -4 }, { -24263, 10, -4 }, { -24263, 10, -4 }, { -40463, 10, -4 }, { -31994, 10, -4 }, { -34263, 10, -4 }, { -42732, 10, -4 }, { -62732, 10, -4 }, { -60463, 10, -4 }, { -51994, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 23, 29, 29, 30, 31, 32, 33 }, aid2 { 8, 9, 28, 10, 28, 26, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 715, 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 7 }, { 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 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 '00000371F07BB8000000000000000000000000000001E20000003060 0000000000000001C000001E00180000000D2CC19B06331687C00400AA022372300092080220A0 001C88A1AE8C980D66A284B13B94302264DE118AA807B0D0100E20000100000040004000020000 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-[cyclohexylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2- yl]acetyl]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-[cyclohexylmethyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazol yl]-1-oxoethyl]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-[cyclohexylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2- yl]acetyl]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-[cyclohexylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2- yl]acetyl]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-[cyclohexylmethyl-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-te trazol-2-yl]ethanoyl]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-[cyclohexylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2- yl]acetyl]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/C26H38N6O4/c1-18(26(34)27-21-11-7-8-12-21)31(16-1 9-9-5-4-6-10-19)24(33)17-32-29-25(28-30-32)20-13-14-22(35-2)23(15-20)36-3/h13- 15,18-19,21H,4-12,16-17H2,1-3H3,(H,27,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DJDUDNHMMVVFDH-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 { 47, 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 "498.29545371" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H38N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.6" }, { 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(CC2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C 4)OC)OC" }, { 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(CC2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C 4)OC)OC" }, { 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 { 112, 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 "498.29545371" } }, count { heavy-atom 36, 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 } } }