PC-Compounds ::= { { id { id cid 56749380 }, 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 }, element { o, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 6, 9, 10, 5, 13, 37, 18, 24, 6, 7, 26, 27, 28, 8, 29, 30, 9, 31, 32, 33, 34, 11, 35, 36, 12, 38, 39, 14, 40, 41, 15, 16, 17, 18, 42, 43, 19, 44, 20, 45, 21, 22, 46, 22, 47, 23, 48, 49, 25, 50, 25, 51, 52 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 26, 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 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 31951, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 25, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -5, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 112, 10, -2 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 69, 10, -2 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { -531, 10, -2 }, { -288, 10, -2 }, { -612, 10, -2 }, { -369, 10, -2 }, { 369, 10, -2 }, { -531, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 612, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 14, 14, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 18, 24, 3, 16, 17, 19, 20, 21, 22, 22, 23, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 395, 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 3 }, { 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 1 }, { 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 7 }, { 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 '00000371E07B20000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000C28C19E043C8093C81000A803357754008280203102 2008D8A13864980860FAC0D591942008609600C8C8071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-(3-phenylpropyl)-3-piperidyl]-2-(2-pyridyl)acetamide" }, { 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 "N-[1-(3-phenylpropyl)-3-piperidinyl]-2-(2-pyridinyl)acetam ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-(3-phenylpropyl)piperidin-3-yl]-2-pyridin-2-yl acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-(3-phenylpropyl)piperidin-3-yl]-2-pyridin-2-ylacetami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-(3-phenylpropyl)piperidin-3-yl]-2-pyridin-2-yl-ethana mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-(3-phenylpropyl)-3-piperidyl]-2-(2-pyridyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H27N3O/c25-21(16-19-11-4-5-13-22-19)23-20-12-7 -15-24(17-20)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,11,13,20H,6-7,10,12,14-17H2,(H,2 3,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GEQACRDMESWCMG-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.215412493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H27N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)CCCC2=CC=CC=C2)NC(=O)CC3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)CCCC2=CC=CC=C2)NC(=O)CC3=CC=CC=N3" }, { 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 { 452, 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 "337.215412493" } }, count { heavy-atom 25, 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 } } }