PC-Compounds ::= { { id { id cid 60598343 }, 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, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 12, 13, 19, 26, 24, 8, 11, 13, 12, 14, 38, 18, 24, 25, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 15, 16, 39, 40, 19, 20, 17, 41, 42, 18, 43, 44, 45, 46, 21, 22, 47, 23, 48, 23, 49, 50, 27, 28, 51, 30, 52, 53, 29, 54, 29, 55, 56, 57, 58, 59 }, order { double, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 31, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 47404, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 29268, 10, -4 }, { 63301, 10, -4 }, { 58994, 10, -4 }, { 40858, 10, -4 }, { 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 }, { 4621, 10, -3 }, { 4829, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 31348, 10, -4 }, { 42937, 10, -4 }, { 2866, 10, -3 }, { 23916, 10, -4 }, { 35506, 10, -4 }, { 25995, 10, -4 }, { 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 }, { 40462, 10, -4 }, { 42925, 10, -4 }, { 54038, 10, -4 }, { 51575, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 48834, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1802, 10, -3 }, { 36795, 10, -4 }, { 21388, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -10218, 10, -4 }, { -23764, 10, -4 }, { -38764, 10, -4 }, { 29419, 10, -4 }, { -23764, 10, -4 }, { 2654, 10, -4 }, { 42291, 10, -4 }, { -13819, 10, -4 }, { -1174, 10, -3 }, { -204, 10, -2 }, { -27831, 10, -4 }, { -7127, 10, -4 }, { -28764, 10, -4 }, { 9345, 10, -4 }, { -38764, 10, -4 }, { 19127, 10, -4 }, { 25818, 10, -4 }, { 356, 10, -2 }, { -43764, 10, -4 }, { -43764, 10, -4 }, { -53764, 10, -4 }, { -53764, 10, -4 }, { -58764, 10, -4 }, { 39201, 10, -4 }, { 52072, 10, -4 }, { -43764, 10, -4 }, { 45892, 10, -4 }, { 58764, 10, -4 }, { 55674, 10, -4 }, { -38764, 10, -4 }, { -1604, 10, -3 }, { -9218, 10, -4 }, { -5843, 10, -4 }, { -25007, 10, -4 }, { -16756, 10, -4 }, { -33201, 10, -4 }, { -31476, 10, -4 }, { 457, 10, -3 }, { 11668, 10, -4 }, { 4088, 10, -4 }, { 16804, 10, -4 }, { 24385, 10, -4 }, { 28141, 10, -4 }, { 2056, 10, -3 }, { 33277, 10, -4 }, { 40858, 10, -4 }, { -40664, 10, -4 }, { -56864, 10, -4 }, { -56864, 10, -4 }, { -64964, 10, -4 }, { 53988, 10, -4 }, { -48513, 10, -4 }, { -48513, 10, -4 }, { 43976, 10, -4 }, { 64828, 10, -4 }, { 59822, 10, -4 }, { -33394, 10, -4 }, { -35664, 10, -4 }, { -44133, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 15, 15, 19, 20, 21, 22, 24, 25, 27, 28 }, aid2 { 24, 25, 12, 19, 20, 21, 22, 23, 23, 27, 28, 29, 29 } } } } } }, 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 { 675, 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 9 }, { 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 '00000371E07B38000000000000000000000000000001600000003040 00000000000000010000001E00100000000C2CE19806320683C004008802215650008208002422 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-[4-(2-oxo-1-pyridyl)butyl]pyrrolidin e-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-[4-(2-oxo-1-pyridinyl)but yl]-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-[4-(2-oxopyridin-1-yl)butyl]p yrrolidine-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-[4-(2-oxopyridin-1-yl)butyl]pyrrolid ine-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-[4-(2-oxidanylidenepyridin-1- yl)butyl]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-[4-(2-keto-1-pyridyl)butyl]pyrrolidi ne-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/C23H29N3O4/c1-2-30-20-12-4-3-10-18(20)23(29)26-17 -9-11-19(26)22(28)24-14-6-8-16-25-15-7-5-13-21(25)27/h3-5,7,10,12-13,15,19H,2, 6,8-9,11,14,16-17H2,1H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DTOVUMSWSKTFRK-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 { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)N2CCCC2C(=O)NCCCCN3C=CC=CC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)N2CCCC2C(=O)NCCCCN3C=CC=CC3=O" }, { 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 { 79, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.21580641" } }, count { heavy-atom 30, 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 } } }