PC-Compounds ::= { { id { id cid 60167801 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 27, 56, 10, 11, 13, 12, 14, 41, 14, 20, 16, 19, 20, 21, 8, 9, 12, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 42, 43, 21, 22, 19, 44, 45, 23, 46, 47, 48, 49, 24, 25, 26, 27, 28, 50, 29, 51, 52, 53, 29, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, 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 { { 106603, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 97942, 10, -4 }, { 83722, 10, -4 }, { 75252, 10, -4 }, { 77522, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 101233, 10, -4 } }, y { { -2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 19, 10, -2 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -12, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { 312, 10, -2 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 81, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 13, 13, 14, 15, 17, 18, 23, 23, 24, 25, 26, 28 }, aid2 { 14, 20, 16, 19, 20, 21, 15, 16, 17, 18, 21, 19, 24, 25, 26, 28, 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 { 484, 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 2 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C58 B100000000000001F000001E00100800000D08E19B063FF097C81200A002366764008280293112 A009D8A0387C98887EE2C0D9D19474086CD003C8D827B0C0A00E80000000001000000000000000 200000000000000000'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-methyl-4-[[1-(3-pyridyl)-4-piperidyl]methylamino]pyr imidin-2-yl]phenyl]methanol" }, { 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-methyl-4-[[1-(3-pyridinyl)-4-piperidinyl]methylamino ]-2-pyrimidinyl]phenyl]methanol" }, { 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-methyl-4-[(1-pyridin-3-ylpiperidin-4-yl)methylamino] pyrimidin-2-yl]phenyl]methanol" }, { 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-methyl-4-[(1-pyridin-3-ylpiperidin-4-yl)methylamino] pyrimidin-2-yl]phenyl]methanol" }, { 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-methyl-4-[(1-pyridin-3-ylpiperidin-4-yl)methylamino] pyrimidin-2-yl]phenyl]methanol" }, { 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-methyl-4-[[1-(3-pyridyl)-4-piperidyl]methylamino]pyr imidin-2-yl]phenyl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27N5O/c1-17-13-25-23(21-7-3-2-5-19(21)16-29)2 7-22(17)26-14-18-8-11-28(12-9-18)20-6-4-10-24-15-20/h2-7,10,13,15,18,29H,8-9,1 1-12,14,16H2,1H3,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FGGXEKCEKSVTSG-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 { 32, 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 "389.22156050" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4CO" }, { 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 { 742, 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 "389.22156050" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }