PC-Compounds ::= { { id { id cid 55401520 }, 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 }, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 28, 31, 29, 32, 9, 20, 41, 6, 7, 23, 24, 8, 24, 10, 11, 33, 12, 13, 34, 15, 16, 35, 36, 37, 38, 39, 40, 17, 18, 19, 18, 42, 19, 43, 21, 22, 44, 45, 46, 23, 47, 48, 49, 50, 51, 52, 53, 54, 25, 26, 27, 28, 55, 30, 56, 29, 30, 57, 58, 59, 60, 61, 62, 63 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 9, above 4, top 10, bottom 11, below 33, 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 }, conformers { { x { { 65212, 10, -4 }, { 44757, 10, -4 }, { 62078, 10, -4 }, { 49389, 10, -4 }, { 57078, 10, -4 }, { 53987, 10, -4 }, { 67078, 10, -4 }, { 70168, 10, -4 }, { 53457, 10, -4 }, { 63402, 10, -4 }, { 47579, 10, -4 }, { 67469, 10, -4 }, { 6928, 10, -3 }, { 35823, 10, -4 }, { 51646, 10, -4 }, { 37634, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 31756, 10, -4 }, { 55267, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 512, 10, -2 }, { 62078, 10, -4 }, { 62078, 10, -4 }, { 53417, 10, -4 }, { 70738, 10, -4 }, { 53417, 10, -4 }, { 62078, 10, -4 }, { 70738, 10, -4 }, { 36097, 10, -4 }, { 70738, 10, -4 }, { 57101, 10, -4 }, { 59758, 10, -4 }, { 73133, 10, -4 }, { 69991, 10, -4 }, { 61805, 10, -4 }, { 64264, 10, -4 }, { 72924, 10, -4 }, { 74296, 10, -4 }, { 43223, 10, -4 }, { 57812, 10, -4 }, { 35112, 10, -4 }, { 27424, 10, -4 }, { 4829, 10, -3 }, { 2559, 10, -3 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 4606, 10, -3 }, { 46893, 10, -4 }, { 48048, 10, -4 }, { 76107, 10, -4 }, { 76107, 10, -4 }, { 39197, 10, -4 }, { 30728, 10, -4 }, { 32997, 10, -4 }, { 67638, 10, -4 }, { 76107, 10, -4 }, { 73838, 10, -4 } }, y { { 10491, 10, -4 }, { -53168, 10, -4 }, { -63168, 10, -4 }, { 17536, 10, -4 }, { -7779, 10, -4 }, { -1729, 10, -3 }, { -7779, 10, -4 }, { -1729, 10, -3 }, { 26672, 10, -4 }, { 27717, 10, -4 }, { 34762, 10, -4 }, { 36852, 10, -4 }, { 19627, 10, -4 }, { 50942, 10, -4 }, { 43897, 10, -4 }, { 33717, 10, -4 }, { 59032, 10, -4 }, { 51988, 10, -4 }, { 41807, 10, -4 }, { 9446, 10, -4 }, { 68168, 10, -4 }, { 57987, 10, -4 }, { 311, 10, -4 }, { -23168, 10, -4 }, { -33168, 10, -4 }, { -38168, 10, -4 }, { -38168, 10, -4 }, { -48168, 10, -4 }, { -53168, 10, -4 }, { -48168, 10, -4 }, { -48168, 10, -4 }, { -68168, 10, -4 }, { 21656, 10, -4 }, { 32733, 10, -4 }, { 34331, 10, -4 }, { 42516, 10, -4 }, { 39374, 10, -4 }, { 15983, 10, -4 }, { 14611, 10, -4 }, { 23271, 10, -4 }, { 16888, 10, -4 }, { 44546, 10, -4 }, { 28053, 10, -4 }, { 53368, 10, -4 }, { 57652, 10, -4 }, { 41159, 10, -4 }, { 65646, 10, -4 }, { 73832, 10, -4 }, { 7069, 10, -3 }, { 64153, 10, -4 }, { 57339, 10, -4 }, { 51821, 10, -4 }, { 3778, 10, -4 }, { -4149, 10, -4 }, { -35068, 10, -4 }, { -35068, 10, -4 }, { -51268, 10, -4 }, { -42798, 10, -4 }, { -45068, 10, -4 }, { -53537, 10, -4 }, { -73537, 10, -4 }, { -71268, 10, -4 }, { -62798, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 9, 11, 11, 14, 14, 15, 16, 25, 25, 26, 27, 28, 29 }, aid2 { 6, 7, 24, 8, 24, 10, 15, 16, 18, 19, 18, 19, 26, 27, 28, 30, 29, 30 } } } } } }, 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 { 582, 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 9 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 0000000000000001D000001E00180000000D2CC19B06331686C00400AA022372300092080220A0 001C88A0AE8C980D66A284B11B94302A64DE118AA807B0D0D00EE000010000004000C000020000 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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-isopropyl phenyl)-2-methyl-propyl]acetamide" }, { 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-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[2-methyl-1-(4- propan-2-ylphenyl)propyl]acetamide" }, { 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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-methy l-1-(4-propan-2-ylphenyl)propyl]acetamide" }, { 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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-methyl-1-(4- propan-2-ylphenyl)propyl]acetamide" }, { 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-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[2-met hyl-1-(4-propan-2-ylphenyl)propyl]ethanamide" }, { 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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2-methyl-1-p-c umenyl-propyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H31N5O3/c1-15(2)17-7-9-18(10-8-17)23(16(3)4)25 -22(30)14-29-27-24(26-28-29)19-11-12-20(31-5)21(13-19)32-6/h7-13,15-16,23H,14H 2,1-6H3,(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RMNXKZBFVQROMW-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 { 52, 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 "437.24268987" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H31N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { 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)C1=CC=C(C=C1)C(C(C)C)NC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3) 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)C1=CC=C(C=C1)C(C(C)C)NC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3) 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 { 912, 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 "437.24268987" } }, count { heavy-atom 32, 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 } } }