PC-Compounds ::= { { id { id cid 51626007 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 25, 31, 27, 34, 35, 36, 10, 15, 16, 17, 18, 19, 8, 21, 24, 9, 21, 9, 11, 12, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 22, 23, 25, 55, 26, 56, 28, 57, 58, 27, 27, 59, 29, 30, 32, 60, 33, 61, 62, 63, 64, 35, 65, 35, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 20, bottom 21, below 54, parity clockwise, 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 }, conformers { { x { { 53147, 10, -4 }, { 70468, 10, -4 }, { 81058, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 80173, 10, -4 }, { 88264, 10, -4 }, { 89955, 10, -4 }, { 94955, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 72742, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 74821, 10, -4 }, { 6739, 10, -3 }, { 84332, 10, -4 }, { 53147, 10, -4 }, { 69469, 10, -4 }, { 86411, 10, -4 }, { 79128, 10, -4 }, { 78979, 10, -4 }, { 90569, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 57133, 10, -4 }, { 49162, 10, -4 }, { 38381, 10, -4 }, { 42366, 10, -4 }, { 67913, 10, -4 }, { 63928, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 70468, 10, -4 }, { 56438, 10, -4 }, { 84497, 10, -4 }, { 66993, 10, -4 }, { 69456, 10, -4 }, { 84497, 10, -4 }, { 61493, 10, -4 }, { 88939, 10, -4 }, { 46947, 10, -4 }, { 53147, 10, -4 }, { 59347, 10, -4 }, { 64861, 10, -4 }, { 92307, 10, -4 }, { 76028, 10, -4 }, { 84497, 10, -4 }, { 82228, 10, -4 }, { 92485, 10, -4 }, { 96465, 10, -4 }, { 88653, 10, -4 } }, y { { -39426, 10, -4 }, { -49426, 10, -4 }, { 51336, 10, -4 }, { 5574, 10, -4 }, { -4426, 10, -4 }, { 5519, 10, -4 }, { -8494, 10, -4 }, { 7598, 10, -4 }, { -1062, 10, -4 }, { 10574, 10, -4 }, { 20519, 10, -4 }, { 6506, 10, -4 }, { 22598, 10, -4 }, { 13938, 10, -4 }, { 10574, 10, -4 }, { -4426, 10, -4 }, { 5574, 10, -4 }, { -9426, 10, -4 }, { -9426, 10, -4 }, { -19426, 10, -4 }, { -4426, 10, -4 }, { -24426, 10, -4 }, { -24426, 10, -4 }, { 1221, 10, -3 }, { -34426, 10, -4 }, { -34426, 10, -4 }, { -39426, 10, -4 }, { 21992, 10, -4 }, { 28683, 10, -4 }, { 25082, 10, -4 }, { -49426, 10, -4 }, { 38464, 10, -4 }, { 34863, 10, -4 }, { -54426, 10, -4 }, { 41555, 10, -4 }, { 54426, 10, -4 }, { 1395, 10, -3 }, { 20519, 10, -4 }, { 26685, 10, -4 }, { 2862, 10, -4 }, { 1137, 10, -4 }, { 28495, 10, -4 }, { 2512, 10, -3 }, { 17582, 10, -4 }, { 933, 10, -3 }, { 15323, 10, -4 }, { 15323, 10, -4 }, { -335, 10, -3 }, { -10252, 10, -4 }, { 4497, 10, -4 }, { 114, 10, -2 }, { -14176, 10, -4 }, { -14176, 10, -4 }, { -3226, 10, -4 }, { -21326, 10, -4 }, { -21326, 10, -4 }, { 14533, 10, -4 }, { 6952, 10, -4 }, { -37526, 10, -4 }, { 26767, 10, -4 }, { 20933, 10, -4 }, { -49426, 10, -4 }, { -55626, 10, -4 }, { -49426, 10, -4 }, { 42613, 10, -4 }, { 36779, 10, -4 }, { -59796, 10, -4 }, { -57526, 10, -4 }, { -49057, 10, -4 }, { 4853, 10, -3 }, { 56342, 10, -4 }, { 60323, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 19, 20, 20, 22, 23, 25, 26, 28, 28, 29, 30, 32, 33 }, aid2 { 8, 21, 9, 21, 9, 5, 22, 23, 25, 26, 27, 27, 29, 30, 32, 33, 35, 35 } } } } } }, 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 { 651, 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 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 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 '00000371F07BB0000000000000000000000000000001E20000003C60 8000000000000001D000001E00080000000C2CC19B06331687080400A2022262240082080320A0 801DC8003E8C888D662284B91B94302A64C0138AA807B0D0B30E20000100000040004000020000 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyp henyl)methyl]tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyp henyl)methyl]-5-tetrazolyl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-m ethoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyp henyl)methyl]tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyp henyl)methyl]-1,2,3,4-tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-(1-p-anisyltetr azol-5-yl)methyl]piperazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H36N6O3/c1-34-23-11-8-20(9-12-23)19-33-27(28-2 9-30-33)26(21-10-13-24(35-2)25(18-21)36-3)32-16-14-31(15-17-32)22-6-4-5-7-22/h 8-13,18,22,26H,4-7,14-17,19H2,1-3H3/t26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MTZOASFSDVEFRI-SANMLTNESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "492.28488903" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H36N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CN2C(=NN=N2)C(C3=CC(=C(C=C3)OC)OC)N4CCN(CC4 )C5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CN2C(=NN=N2)[C@H](C3=CC(=C(C=C3)OC)OC)N4CCN (CC4)C5CCCC5" }, { 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 { 778, 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 "492.28488903" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }