PC-Compound ::= { id { id cid 69253023 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 8, 8, 9, 26, 5, 27, 28, 14, 15, 6, 8, 23, 7, 24, 25, 11, 12, 13, 15, 13, 14, 18, 16, 29, 17, 30, 31, 19, 32, 20, 34, 20, 35, 21, 33, 22, 36, 37, 22, 38, 39 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 6, below 23, parity counterclockwise, 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 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 2, 10, 0 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 6001, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 10681, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 10681, 10, -3 }, { 14631, 10, -4 }, { 1213, 10, -2 }, { 1213, 10, -2 } }, y { { 12327, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { 17327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 12327, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { -302, 10, -3 }, { 17673, 10, -4 }, { -12673, 10, -4 }, { 2119, 10, -4 }, { 12535, 10, -4 }, { -5773, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { -8873, 10, -4 }, { -15773, 10, -4 }, { -15773, 10, -4 }, { -15773, 10, -4 }, { 8527, 10, -4 }, { -8873, 10, -4 }, { 15427, 10, -4 }, { -922, 10, -3 }, { -23873, 10, -4 }, { 427, 10, -4 }, { 23873, 10, -4 }, { -15773, 10, -4 }, { -1002, 10, -4 }, { 15656, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 7, 9, 9, 10, 10, 10, 11, 12, 14, 16, 17, 18, 19, 21 }, aid2 { 14, 15, 3, 11, 12, 13, 15, 13, 14, 18, 16, 17, 19, 20, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 367, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B20000000000000000000000000000000000000003C6080 000000000000B1F400001E00100000000C28C19E043CC0F2C81000A80335775400828020311220 08D8A1B874980860F2C09191942008609400C8C8071888808E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R)-2-amino-3-phenyl-N-(3-quinolyl)propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R)-2-amino-3-phenyl-N-(3-quinolinyl)propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R)-2-amino-3-phenyl-N-quinolin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R)-2-azanyl-3-phenyl-N-quinolin-3-yl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R)-2-amino-3-phenyl-N-(3-quinolyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C18H17N3O/c19-16(10-13-6-2-1-3-7-13)18(22)21-15-11- 14-8-4-5-9-17(14)20-12-15/h1-9,11-12,16H,10,19H2,(H,21,22)/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BUROFBSKYVBNLJ-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 291137162, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H17N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 29134708, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C=C1)CC(C(=O)NC2=CC3=CC=CC=C3N=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 291137162, 10, -6 } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }