PC-Compounds ::= { { id { id cid 46193103 }, 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 }, 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, c, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 6, 8, 31, 12, 18, 38, 21, 25, 6, 7, 27, 28, 29, 30, 9, 10, 11, 32, 33, 13, 34, 14, 35, 15, 16, 13, 14, 36, 37, 19, 39, 20, 40, 18, 21, 41, 42, 22, 43, 22, 44, 23, 45, 24, 46, 26, 47, 26, 48, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 } }, y { { 275, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 475, 10, -2 }, { -625, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 575, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -306, 10, -2 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -6, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { -444, 10, -2 }, { -444, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { -606, 10, -2 }, { -606, 10, -2 }, { -687, 10, -2 }, { 363, 10, -2 }, { 444, 10, -2 }, { 687, 10, -2 }, { 606, 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, 7, 7, 9, 10, 11, 11, 12, 12, 15, 16, 19, 20, 21, 23, 24, 25 }, aid2 { 21, 25, 9, 10, 13, 14, 15, 16, 13, 14, 19, 20, 22, 22, 23, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 4, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19E043CC092C81000A803357754008280203102 2008D8A13864980820FAC0D591842008609400C8C8071888808E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(benzylamino)ethyl]phenyl]-2-(2-pyridyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-[(phenylmethyl)amino]ethyl]phenyl]-2-(2-pyridinyl) acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(benzylamino)ethyl]phenyl]-2-pyridin-2-ylac etamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(benzylamino)ethyl]phenyl]-2-pyridin-2-ylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-[(phenylmethyl)amino]ethyl]phenyl]-2-pyridin-2-yl- ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(benzylamino)ethyl]phenyl]-2-(2-pyridyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23N3O/c26-22(16-21-8-4-5-14-24-21)25-20-11-9- 18(10-12-20)13-15-23-17-19-6-2-1-3-7-19/h1-12,14,23H,13,15-17H2,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PRMRWBUZMQBDOY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CNCCC2=CC=C(C=C2)NC(=O)CC3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CNCCC2=CC=C(C=C2)NC(=O)CC3=CC=CC=N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.184112366" } }, count { heavy-atom 26, 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 } } }