PC-Compound ::= { id { id cid 66815589 }, 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 }, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 20, 11, 12, 43, 20, 21, 52, 24, 25, 6, 7, 11, 30, 9, 31, 32, 8, 33, 34, 10, 35, 38, 10, 36, 37, 39, 40, 41, 42, 13, 14, 16, 44, 17, 45, 16, 17, 18, 46, 47, 19, 48, 49, 20, 50, 51, 23, 25, 23, 24, 26, 53, 27, 54, 28, 55, 29, 56, 29, 57, 58 }, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 57, 58 }, conformers { { x { { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 150183, 10, -4 }, { 150183, 10, -4 }, { 159244, 10, -4 }, { 159244, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 150111, 10, -4 }, { 150111, 10, -4 }, { 164601, 10, -4 }, { 164601, 10, -4 } }, y { { 19827, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 24827, 10, -4 }, { -10173, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { -20173, 10, -4 }, { -5173, 10, -4 }, { -5173, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { 19827, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { -3973, 10, -4 }, { -424, 10, -4 }, { -424, 10, -4 }, { -25999, 10, -4 }, { -19097, 10, -4 }, { -29923, 10, -4 }, { -4347, 10, -4 }, { -1125, 10, -3 }, { -29923, 10, -4 }, { -19097, 10, -4 }, { -25999, 10, -4 }, { -424, 10, -4 }, { -424, 10, -4 }, { -16373, 10, -4 }, { -16373, 10, -4 }, { 7927, 10, -4 }, { -8273, 10, -4 }, { 16027, 10, -4 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { 77, 10, -4 }, { 77, 10, -4 }, { -1373, 10, -4 }, { -1373, 10, -4 }, { 22927, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { 6498, 10, -4 }, { 23156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 12, 12, 13, 14, 15, 15, 21, 21, 22, 22, 22, 24, 26, 27, 28 }, aid2 { 24, 25, 13, 14, 16, 17, 16, 17, 23, 25, 23, 24, 26, 27, 28, 29, 29 } } } } } }, 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 { 496, 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 7 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60C1 000000000000B1F400001E00100000000D08C19E043CC0F2C81000A80335775400828020311220 08D8A13874980860F2C09191942008609400C8C8071888808E0800000000020000100000000004 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 "3-[4-(cyclohexylmethylamino)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 "3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolinyl)propanam ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylpropanami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-yl-propanam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propionami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C25H29N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23 )15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-11,13-14,16,18,20,26H ,1-3,6-7,12,15,17H2,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "YINGTUZAGKTKMD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 387231063, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H29N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 38751726, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3" }, { 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 { 54, 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 { 387231063, 10, -6 } } }, 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 3 } }