PC-Compounds ::= { { id { id cid 51625383 }, 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 }, 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, 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, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 30, 23, 31, 29, 32, 10, 11, 12, 13, 14, 17, 8, 16, 20, 9, 16, 9, 13, 34, 35, 14, 36, 37, 15, 16, 33, 38, 39, 40, 41, 18, 19, 42, 43, 44, 21, 45, 22, 46, 24, 47, 48, 23, 23, 49, 25, 26, 27, 50, 28, 51, 29, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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, 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 16, bottom 15, below 33, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 65232, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 64347, 10, -4 }, { 72437, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 56915, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 58994, 10, -4 }, { 51563, 10, -4 }, { 68505, 10, -4 }, { 53642, 10, -4 }, { 70584, 10, -4 }, { 63152, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 578, 10, -2 }, { 54641, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 51167, 10, -4 }, { 5363, 10, -3 }, { 68671, 10, -4 }, { 45666, 10, -4 }, { 73112, 10, -4 }, { 49034, 10, -4 }, { 7648, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 61949, 10, -4 }, { 53193, 10, -4 }, { 53652, 10, -4 } }, y { { -41227, 10, -4 }, { -51227, 10, -4 }, { 49536, 10, -4 }, { -6227, 10, -4 }, { 3773, 10, -4 }, { 3718, 10, -4 }, { -10294, 10, -4 }, { 5797, 10, -4 }, { -2863, 10, -4 }, { 3773, 10, -4 }, { -11227, 10, -4 }, { -11227, 10, -4 }, { 8773, 10, -4 }, { -6227, 10, -4 }, { -21227, 10, -4 }, { -6227, 10, -4 }, { 8773, 10, -4 }, { -26227, 10, -4 }, { -26227, 10, -4 }, { 1041, 10, -3 }, { -36227, 10, -4 }, { -36227, 10, -4 }, { -41227, 10, -4 }, { 20191, 10, -4 }, { 26882, 10, -4 }, { 23281, 10, -4 }, { 36664, 10, -4 }, { 33063, 10, -4 }, { 39754, 10, -4 }, { -51227, 10, -4 }, { -56227, 10, -4 }, { 56227, 10, -4 }, { -5027, 10, -4 }, { 2697, 10, -4 }, { 9599, 10, -4 }, { -15976, 10, -4 }, { -15976, 10, -4 }, { 13523, 10, -4 }, { 13523, 10, -4 }, { -515, 10, -3 }, { -12053, 10, -4 }, { 14142, 10, -4 }, { 11873, 10, -4 }, { 3404, 10, -4 }, { -23127, 10, -4 }, { -23127, 10, -4 }, { 12732, 10, -4 }, { 5152, 10, -4 }, { -39327, 10, -4 }, { 24966, 10, -4 }, { 19133, 10, -4 }, { 40812, 10, -4 }, { 34979, 10, -4 }, { -51227, 10, -4 }, { -57427, 10, -4 }, { -51227, 10, -4 }, { -61596, 10, -4 }, { -59327, 10, -4 }, { -50858, 10, -4 }, { 60834, 10, -4 }, { 60376, 10, -4 }, { 51619, 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, 15, 15, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 8, 16, 9, 16, 9, 4, 18, 19, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 556, 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 8 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 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-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-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-methoxyphenyl)methyl]- 5-tetrazolyl]methyl]-4-methylpiperazine" }, { 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-methylpiperazine" }, { 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-methylpiperazine" }, { 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-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-[(R)-(3,4-dimethoxyphenyl)-(1-p-anisyltetrazol-5-yl)meth yl]-4-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/C23H30N6O3/c1-27-11-13-28(14-12-27)22(18-7-10-20( 31-3)21(15-18)32-4)23-24-25-26-29(23)16-17-5-8-19(30-2)9-6-17/h5-10,15,22H,11- 14,16H2,1-4H3/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FMUDZXWDQQNWFN-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "438.23793884" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(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 "CN1CCN(CC1)[C@H](C2=CC(=C(C=C2)OC)OC)C3=NN=NN3CC4=CC=C(C=C 4)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 "438.23793884" } }, count { heavy-atom 32, 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 } } }