PC-Compounds ::= { { id { id cid 51626003 }, 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, 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, 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, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 30, 24, 32, 31, 33, 10, 11, 12, 13, 14, 15, 8, 17, 21, 9, 17, 9, 13, 34, 35, 14, 36, 37, 16, 17, 38, 39, 40, 41, 42, 18, 43, 44, 19, 20, 45, 46, 47, 22, 48, 23, 49, 25, 50, 51, 24, 24, 52, 26, 27, 28, 53, 29, 54, 31, 55, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 17, bottom 16, below 38, parity counterclockwise, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 73892, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 73007, 10, -4 }, { 81097, 10, -4 }, { 82788, 10, -4 }, { 87788, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 65575, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 67654, 10, -4 }, { 60223, 10, -4 }, { 77165, 10, -4 }, { 62302, 10, -4 }, { 79244, 10, -4 }, { 45981, 10, -4 }, { 71813, 10, -4 }, { 71962, 10, -4 }, { 83402, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 57932, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 59827, 10, -4 }, { 6229, 10, -3 }, { 77331, 10, -4 }, { 54326, 10, -4 }, { 81773, 10, -4 }, { 57695, 10, -4 }, { 85141, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 85318, 10, -4 }, { 89299, 10, -4 }, { 81486, 10, -4 } }, y { { -39426, 10, -4 }, { -49426, 10, -4 }, { 51336, 10, -4 }, { -4426, 10, -4 }, { 5574, 10, -4 }, { 5519, 10, -4 }, { -8494, 10, -4 }, { 7598, 10, -4 }, { -1062, 10, -4 }, { 5574, 10, -4 }, { -9426, 10, -4 }, { -9426, 10, -4 }, { 10574, 10, -4 }, { -4426, 10, -4 }, { 10574, 10, -4 }, { -19426, 10, -4 }, { -4426, 10, -4 }, { 5574, 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 }, { 38464, 10, -4 }, { 34863, 10, -4 }, { -49426, 10, -4 }, { 41555, 10, -4 }, { -54426, 10, -4 }, { 54426, 10, -4 }, { 4497, 10, -4 }, { 114, 10, -2 }, { -14176, 10, -4 }, { -14176, 10, -4 }, { -12526, 10, -4 }, { 15323, 10, -4 }, { 15323, 10, -4 }, { -335, 10, -3 }, { -10252, 10, -4 }, { 15323, 10, -4 }, { 15323, 10, -4 }, { 10943, 10, -4 }, { 2474, 10, -4 }, { 204, 10, -4 }, { -21326, 10, -4 }, { -21326, 10, -4 }, { 14533, 10, -4 }, { 6952, 10, -4 }, { -37526, 10, -4 }, { 26767, 10, -4 }, { 20933, 10, -4 }, { 42613, 10, -4 }, { 36779, 10, -4 }, { -49426, 10, -4 }, { -55626, 10, -4 }, { -49426, 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-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 12, 16, 16, 19, 20, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 8, 17, 9, 17, 9, 4, 19, 20, 22, 23, 24, 24, 26, 27, 28, 29, 31, 31 } } } } } }, 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 { 57, 10, 1 } }, { 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 '00000371F07BB0000000000000000000000000000001600000003C60 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-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyphenyl)methyl]t etrazol-5-yl]methyl]-4-ethyl-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-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyphenyl)methyl]- 5-tetrazolyl]methyl]-4-ethylpiperazine" }, { 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-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyphenyl)m ethyl]tetrazol-5-yl]methyl]-4-ethylpiperazine" }, { 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-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyphenyl)methyl]t etrazol-5-yl]methyl]-4-ethylpiperazine" }, { 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-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyphenyl)methyl]- 1,2,3,4-tetrazol-5-yl]methyl]-4-ethyl-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-[(R)-(3,4-dimethoxyphenyl)-(1-p-anisyltetrazol-5-yl)meth yl]-4-ethyl-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/C24H32N6O3/c1-5-28-12-14-29(15-13-28)23(19-8-11-2 1(32-3)22(16-19)33-4)24-25-26-27-30(24)17-18-6-9-20(31-2)10-7-18/h6-11,16,23H, 5,12-15,17H2,1-4H3/t23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HGQMGRPORWKAQA-HSZRJFAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "452.25358890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H32N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)C(C2=CC(=C(C=C2)OC)OC)C3=NN=NN3CC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)[C@H](C2=CC(=C(C=C2)OC)OC)C3=NN=NN3CC4=CC=C(C= C4)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 { 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 "452.25358890" } }, count { heavy-atom 33, 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 } } }