PC-Compounds ::= { { id { id cid 60167914 }, 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 }, 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, 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 } }, 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, 29, 29, 30 }, aid2 { 25, 59, 10, 11, 13, 12, 14, 42, 14, 19, 16, 20, 19, 21, 8, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 40, 41, 15, 16, 17, 18, 43, 44, 21, 22, 20, 45, 23, 46, 47, 48, 49, 50, 24, 26, 25, 27, 29, 51, 28, 52, 30, 53, 30, 54, 55, 56, 57, 58 }, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 25, above 1, top 24, bottom 29, below 51, 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, 57, 58, 59 }, 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 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 97942, 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 }, { 111972, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 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 }, { 1, 10, 0 }, { -2, 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 }, { -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 }, { -131, 10, -2 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -81, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 13, 13, 14, 15, 17, 18, 23, 23, 24, 25, 26, 27, 28 }, aid2 { 14, 19, 16, 20, 19, 21, 15, 16, 17, 18, 21, 20, 24, 26, 27, 1, 28, 30, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 512, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BA0000000000000000000000000000000000000003C58 B100000000000001F000001E00100800000D1CE19B063FF097C81200A002366764008280293112 A009D8A0387C98887EE2C0D9D19474086CD003C8D827B0C0A00E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[5-methyl-4-[[1-(3-pyridyl)-4-piperidyl]methylamino]p yrimidin-2-yl]phenyl]ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[5-methyl-4-[[1-(3-pyridinyl)-4-piperidinyl]methylami no]-2-pyrimidinyl]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[5-methyl-4-[(1-pyridin-3-ylpiperidin-4-yl)methylamin o]pyrimidin-2-yl]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[5-methyl-4-[(1-pyridin-3-ylpiperidin-4-yl)methylamin o]pyrimidin-2-yl]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[5-methyl-4-[(1-pyridin-3-ylpiperidin-4-yl)methylamin o]pyrimidin-2-yl]phenyl]ethanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[5-methyl-4-[[1-(3-pyridyl)-4-piperidyl]methylamino]p yrimidin-2-yl]phenyl]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H29N5O/c1-17-14-26-24(22-8-4-3-7-21(22)18(2)30 )28-23(17)27-15-19-9-12-29(13-10-19)20-6-5-11-25-16-20/h3-8,11,14,16,18-19,30H ,9-10,12-13,15H2,1-2H3,(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GJNPUBPVDHBQQG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "403.23721057" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H29N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "403.23721057" } }, count { heavy-atom 30, 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 } } }