PC-Compounds ::= { { id { id cid 44825714 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 36, 37, 37, 38, 38, 40, 40, 41, 41, 42 }, aid2 { 15, 19, 21, 39, 9, 13, 15, 16, 18, 21, 19, 27, 62, 26, 39, 71, 10, 11, 43, 11, 44, 45, 46, 47, 14, 16, 19, 48, 49, 50, 51, 17, 52, 53, 20, 54, 55, 18, 56, 57, 58, 59, 23, 24, 22, 25, 60, 61, 26, 63, 28, 64, 29, 65, 66, 30, 31, 32, 30, 67, 37, 38, 68, 35, 69, 36, 70, 34, 35, 36, 39, 72, 73, 74, 75, 40, 76, 41, 77, 42, 78, 42, 79, 80 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 19, below 48, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 7795, 10, -3 }, { 82788, 10, -4 }, { 78038, 10, -4 }, { 65885, 10, -4 }, { 61135, 10, -4 }, { 3403, 10, -3 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 4269, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 40611, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 } }, y { { 7567, 10, -3 }, { -1433, 10, -3 }, { -4433, 10, -3 }, { 2567, 10, -3 }, { 7567, 10, -3 }, { -4433, 10, -3 }, { -1433, 10, -3 }, { 4067, 10, -3 }, { 8567, 10, -3 }, { 9433, 10, -3 }, { 9433, 10, -3 }, { -2933, 10, -3 }, { 7067, 10, -3 }, { -3433, 10, -3 }, { 7067, 10, -3 }, { -3433, 10, -3 }, { -4433, 10, -3 }, { -4933, 10, -3 }, { -1933, 10, -3 }, { 6067, 10, -3 }, { -4933, 10, -3 }, { -5933, 10, -3 }, { 5567, 10, -3 }, { 5567, 10, -3 }, { -6433, 10, -3 }, { 4567, 10, -3 }, { -433, 10, -3 }, { 4567, 10, -3 }, { -7433, 10, -3 }, { 4067, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 1567, 10, -3 }, { 2567, 10, -3 }, { 1067, 10, -3 }, { 1067, 10, -3 }, { -7933, 10, -3 }, { -7933, 10, -3 }, { 3067, 10, -3 }, { -8933, 10, -3 }, { -8933, 10, -3 }, { -9433, 10, -3 }, { 84065, 10, -4 }, { 9221, 10, -3 }, { 100436, 10, -4 }, { 100436, 10, -4 }, { 9221, 10, -3 }, { -2623, 10, -3 }, { 653, 10, -2 }, { 6757, 10, -3 }, { 76039, 10, -4 }, { -28504, 10, -4 }, { -35407, 10, -4 }, { -35407, 10, -4 }, { -28504, 10, -4 }, { -43254, 10, -4 }, { -50156, 10, -4 }, { -5408, 10, -3 }, { -5408, 10, -3 }, { -58254, 10, -4 }, { -65156, 10, -4 }, { -1743, 10, -3 }, { 5877, 10, -3 }, { 5877, 10, -3 }, { -65407, 10, -4 }, { -58504, 10, -4 }, { 4257, 10, -3 }, { 3447, 10, -3 }, { -243, 10, -3 }, { -243, 10, -3 }, { 4377, 10, -3 }, { 31496, 10, -4 }, { 24593, 10, -4 }, { 1377, 10, -3 }, { 1377, 10, -3 }, { -7623, 10, -3 }, { -7623, 10, -3 }, { -9243, 10, -3 }, { -9243, 10, -3 }, { -10053, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 20, 20, 23, 24, 26, 27, 27, 28, 29, 29, 31, 32, 33, 33, 37, 38, 40, 41 }, aid2 { 19, 23, 24, 26, 28, 30, 31, 32, 30, 37, 38, 35, 36, 35, 36, 40, 41, 42, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 938, 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 2 }, { 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 10 }, { 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 '00000371F07FB8000000000000000000000018000000000000003C60 C1000000000000015000001E00100000000D28C1980432C083C000008802255250008200002502 000888010864C808203AC0D591842108609600C8C9871C89808E08000040000000001000008000 000000000000000000'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 "N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxo-et hyl]phenyl]-1-(3-phenylpropanoyl)piperidine-3-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 "N-[4-[2-[3-[[cyclopropyl(methyl)amino]-oxomethyl]anilino]- 2-oxoethyl]phenyl]-1-(1-oxo-3-phenylpropyl)-3-piperidinecarboxamide" }, { 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 "N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2 -oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-3-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 "N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoeth yl]phenyl]-1-(3-phenylpropanoyl)piperidine-3-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 "N-[4-[2-[[3-[cyclopropyl(methyl)carbamoyl]phenyl]amino]-2- oxidanylidene-ethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-3-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 "N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-keto-e thyl]phenyl]-1-hydrocinnamoyl-nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H38N4O4/c1-37(30-17-18-30)34(42)26-9-5-11-29(2 2-26)35-31(39)21-25-12-15-28(16-13-25)36-33(41)27-10-6-20-38(23-27)32(40)19-14 -24-7-3-2-4-8-24/h2-5,7-9,11-13,15-16,22,27,30H,6,10,14,17-21,23H2,1H3,(H,35,3 9)(H,36,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MUGAGTIQQJWNBQ-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 { 37, 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 "566.28930571" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H38N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "566.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CC1)C(=O)C2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCC N(C4)C(=O)CCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CC1)C(=O)C2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCC N(C4)C(=O)CCC5=CC=CC=C5" }, { 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 { 988, 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 "566.28930571" } }, count { heavy-atom 42, 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 } } }