PC-Compound ::= { id { id cid 60483969 }, 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, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 13, 16, 25, 28, 8, 9, 10, 15, 16, 46, 18, 20, 48, 18, 22, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 40, 41, 38, 39, 15, 42, 43, 44, 45, 17, 18, 19, 21, 47, 23, 24, 22, 49, 50, 26, 51, 27, 52, 26, 27, 53, 54, 29, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 2, 10, 0 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 80622, 10, -4 }, { 92573, 10, -4 }, { 101233, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 109893, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 153004, 10, -4 }, { 155273, 10, -4 }, { 146804, 10, -4 } }, y { { -25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -237, 10, -2 }, { -306, 10, -2 }, { 6, 10, -2 }, { -387, 10, -2 }, { -306, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 17, 17, 19, 20, 20, 21, 23, 24, 25, 25 }, aid2 { 18, 22, 18, 19, 21, 23, 24, 22, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 465, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0000000000000000000000000000000000000003C5880 00000000000001C000001E00100000000C0CE19A063FF693C81400A80237777400828829352220 09D8A13E6CD88E26FAC4FD9B8739A8ECD613D8E9E7B841000C0040000000000000008000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-ethoxyanilino)-N-(4-morpholinobutyl)pyridine-3-carboxam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-ethoxyanilino)-N-[4-(4-morpholinyl)butyl]-3-pyridinecar boxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-ethoxyanilino)-N-(4-morpholin-4-ylbutyl)pyridine-3-carb oxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(4-ethoxyphenyl)amino]-N-(4-morpholin-4-ylbutyl)pyridine- 3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(4-morpholinobutyl)-2-(p-phenetidino)nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C22H30N4O3/c1-2-29-19-9-7-18(8-10-19)25-21-20(6-5-1 2-23-21)22(27)24-11-3-4-13-26-14-16-28-17-15-26/h5-10,12H,2-4,11,13-17H2,1H3,( H,23,25)(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DXAFQVCTHIRHNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398231791, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H30N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3984986, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NCCCCN3CCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NCCCCN3CCOCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 757, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398231791, 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 7 } }