PC-Compounds ::= { { id { id cid 24025168 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29 }, aid2 { 20, 28, 22, 50, 11, 12, 13, 6, 16, 19, 7, 16, 7, 9, 10, 14, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 16, 39, 40, 41, 42, 17, 18, 20, 43, 21, 44, 23, 45, 46, 22, 22, 47, 24, 25, 26, 48, 27, 49, 29, 51, 29, 52, 53, 54, 55, 56 }, order { 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, double, 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 } }, stereo { tetrahedral { center 13, above 3, top 15, bottom 16, below 39, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64347, 10, -4 }, { 72437, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 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 }, { 3732, 10, -3 }, { 63152, 10, -4 }, { 2866, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 54641, 10, -4 }, { 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 }, { 6001, 10, -3 }, { 49034, 10, -4 }, { 7648, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 64441, 10, -4 } }, y { { -3394, 10, -3 }, { -4394, 10, -3 }, { 106, 10, -3 }, { 11005, 10, -4 }, { -3008, 10, -4 }, { 13084, 10, -4 }, { 4424, 10, -4 }, { 1106, 10, -3 }, { 1606, 10, -3 }, { 106, 10, -3 }, { 1106, 10, -3 }, { -394, 10, -3 }, { -394, 10, -3 }, { 1606, 10, -3 }, { -1394, 10, -3 }, { 106, 10, -3 }, { -1894, 10, -3 }, { -1894, 10, -3 }, { 17696, 10, -4 }, { -2894, 10, -3 }, { -2894, 10, -3 }, { -3394, 10, -3 }, { 27478, 10, -4 }, { 34169, 10, -4 }, { 30568, 10, -4 }, { 4395, 10, -3 }, { 40349, 10, -4 }, { -4394, 10, -3 }, { 4704, 10, -3 }, { 1726, 10, -3 }, { 20809, 10, -4 }, { 20809, 10, -4 }, { 2136, 10, -4 }, { -4767, 10, -4 }, { 9983, 10, -4 }, { 16886, 10, -4 }, { -869, 10, -3 }, { -869, 10, -3 }, { 226, 10, -3 }, { 21429, 10, -4 }, { 1916, 10, -3 }, { 1069, 10, -3 }, { -1584, 10, -3 }, { -1584, 10, -3 }, { 20019, 10, -4 }, { 12438, 10, -4 }, { -3204, 10, -3 }, { 32253, 10, -4 }, { 26419, 10, -4 }, { -4704, 10, -3 }, { 48099, 10, -4 }, { 42265, 10, -4 }, { -4394, 10, -3 }, { -5014, 10, -3 }, { -4394, 10, -3 }, { 53105, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 13, 15, 15, 17, 18, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 16, 7, 16, 7, 15, 17, 18, 20, 21, 22, 22, 24, 25, 26, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 496, 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 6 }, { 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 8000000000000001D000001E00080800000D2CC19B06331687080600A2022262240082080320A0 801DC8003E8C888D662286B91B94702B64C0138BB807B0D0B30E20000100000040004000020000 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 "4-[(1-benzyltetrazol-5-yl)-(4-methyl-1-piperidyl)methyl]-2 -methoxy-phenol" }, { 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-methoxy-4-[(4-methyl-1-piperidinyl)-[1-(phenylmethyl)-5- tetrazolyl]methyl]phenol" }, { 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 "4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl] -2-methoxyphenol" }, { 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 "4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl] -2-methoxyphenol" }, { 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-methoxy-4-[(4-methylpiperidin-1-yl)-[1-(phenylmethyl)-1, 2,3,4-tetrazol-5-yl]methyl]phenol" }, { 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 "4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidino)methyl]-2-m ethoxy-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H27N5O2/c1-16-10-12-26(13-11-16)21(18-8-9-19(2 8)20(14-18)29-2)22-23-24-25-27(22)15-17-6-4-3-5-7-17/h3-9,14,16,21,28H,10-13,1 5H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OPJBLKCEAOLKPL-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 { 36, 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 "393.21647512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(C2=CC(=C(C=C2)O)OC)C3=NN=NN3CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(C2=CC(=C(C=C2)O)OC)C3=NN=NN3CC4=CC=CC=C4" }, { 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 { 763, 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 "393.21647512" } }, count { heavy-atom 29, 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 } } }