PC-Compounds ::= { { id { id cid 60592901 }, 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 }, element { o, o, o, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 12, 16, 24, 7, 10, 12, 11, 13, 33, 15, 18, 19, 8, 11, 26, 9, 27, 28, 10, 29, 30, 31, 32, 14, 15, 34, 35, 16, 17, 36, 37, 20, 21, 38, 23, 39, 40, 41, 42, 43, 22, 44, 22, 45, 46, 47, 48, 49, 25, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, 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, 53, 54 }, conformers { { x { { 47404, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 58994, 10, -4 }, { 4621, 10, -3 }, { 64347, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 72437, 10, -4 }, { 56915, 10, -4 }, { 54641, 10, -4 }, { 51563, 10, -4 }, { 54641, 10, -4 }, { 53642, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 4829, 10, -3 }, { 367, 10, -2 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 40858, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 58558, 10, -4 }, { 79792, 10, -4 }, { 72212, 10, -4 }, { 83277, 10, -4 }, { 84144, 10, -4 }, { 69337, 10, -4 }, { 77453, 10, -4 }, { 64891, 10, -4 }, { 45814, 10, -4 }, { 48277, 10, -4 }, { 5939, 10, -3 }, { 56927, 10, -4 }, { 68671, 10, -4 }, { 54038, 10, -4 }, { 51575, 10, -4 }, { 34784, 10, -4 }, { 30803, 10, -4 }, { 38616, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 45007, 10, -4 }, { 36251, 10, -4 }, { 3671, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -1981, 10, -4 }, { -15527, 10, -4 }, { -30527, 10, -4 }, { -15527, 10, -4 }, { 10891, 10, -4 }, { 34055, 10, -4 }, { -5582, 10, -4 }, { -3503, 10, -4 }, { -12163, 10, -4 }, { -19595, 10, -4 }, { 1109, 10, -4 }, { -20527, 10, -4 }, { 17582, 10, -4 }, { -30527, 10, -4 }, { 27363, 10, -4 }, { -35527, 10, -4 }, { -35527, 10, -4 }, { 43836, 10, -4 }, { 30964, 10, -4 }, { -45527, 10, -4 }, { -45527, 10, -4 }, { -50527, 10, -4 }, { 50527, 10, -4 }, { -35527, 10, -4 }, { -30527, 10, -4 }, { -7804, 10, -4 }, { -981, 10, -4 }, { 2393, 10, -4 }, { -16771, 10, -4 }, { -8519, 10, -4 }, { -24964, 10, -4 }, { -23239, 10, -4 }, { 12806, 10, -4 }, { 19904, 10, -4 }, { 12324, 10, -4 }, { 25041, 10, -4 }, { 32621, 10, -4 }, { -32427, 10, -4 }, { 41514, 10, -4 }, { 49094, 10, -4 }, { 36861, 10, -4 }, { 29049, 10, -4 }, { 25068, 10, -4 }, { -48627, 10, -4 }, { -48627, 10, -4 }, { -56727, 10, -4 }, { 55135, 10, -4 }, { 54676, 10, -4 }, { 4592, 10, -3 }, { -40277, 10, -4 }, { -40277, 10, -4 }, { -25158, 10, -4 }, { -27427, 10, -4 }, { -35897, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 14, 14, 16, 17, 20, 21 }, aid2 { 11, 16, 17, 20, 21, 22, 22 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 444, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003000 00000000000000010000001E00100000000C2CE19806320683C004008802215210008208002420 000888818E0CC80C663684B53B963968E6F61188A98798C9208E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrroli dine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(2-ethoxyphenyl)-oxomethyl]-N-[2-[ethyl(methyl)amino]et hyl]-2-pyrrolidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl] pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrroli dine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-ethoxyphenyl)carbonyl-N-[2-[ethyl(methyl)amino]ethyl] pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrroli dine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H29N3O3/c1-4-21(3)14-12-20-18(23)16-10-8-13-22 (16)19(24)15-9-6-7-11-17(15)25-5-2/h6-7,9,11,16H,4-5,8,10,12-14H2,1-3H3,(H,20, 23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OJEKZEQYPISADY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 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 "347.22089180" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H29N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C)CCNC(=O)C1CCCN1C(=O)C2=CC=CC=C2OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C)CCNC(=O)C1CCCN1C(=O)C2=CC=CC=C2OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 619, 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 "347.22089180" } }, 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 } } }