PC-Compounds ::= { { id { id cid 44142749 }, 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, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 40, 40, 41, 41, 42 }, aid2 { 16, 19, 21, 39, 9, 13, 16, 15, 18, 21, 19, 26, 62, 29, 39, 71, 10, 11, 43, 11, 44, 45, 46, 47, 14, 15, 19, 48, 49, 50, 51, 17, 52, 53, 54, 55, 20, 18, 56, 57, 58, 59, 23, 24, 22, 25, 60, 61, 27, 63, 28, 64, 30, 65, 66, 31, 32, 29, 67, 29, 68, 34, 35, 36, 69, 37, 70, 36, 37, 38, 40, 72, 41, 73, 74, 75, 39, 76, 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, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, 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 { { 106603, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 128923, 10, -4 }, { 118923, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 129912, 10, -4 }, { 134749, 10, -4 }, { 13, 10, 0 }, { 117846, 10, -4 }, { 113097, 10, -4 }, { 68671, 10, -4 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 66592, 10, -4 }, { 129292, 10, -4 }, { 101233, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 129292, 10, -4 }, { 101233, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 120632, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 6817, 10, -3 }, { -2683, 10, -3 }, { -5683, 10, -3 }, { 2317, 10, -3 }, { 6817, 10, -3 }, { -4183, 10, -3 }, { -1183, 10, -3 }, { 2317, 10, -3 }, { 7817, 10, -3 }, { 8683, 10, -3 }, { 8683, 10, -3 }, { -2683, 10, -3 }, { 6317, 10, -3 }, { -2183, 10, -3 }, { -3683, 10, -3 }, { 6317, 10, -3 }, { -2683, 10, -3 }, { -3683, 10, -3 }, { -2183, 10, -3 }, { 5317, 10, -3 }, { -5183, 10, -3 }, { -5683, 10, -3 }, { 4817, 10, -3 }, { 4817, 10, -3 }, { -6683, 10, -3 }, { -683, 10, -3 }, { 3817, 10, -3 }, { 3817, 10, -3 }, { 3317, 10, -3 }, { -7183, 10, -3 }, { -1183, 10, -3 }, { 317, 10, -3 }, { 317, 10, -3 }, { -8183, 10, -3 }, { -6683, 10, -3 }, { -683, 10, -3 }, { 817, 10, -3 }, { 817, 10, -3 }, { 1817, 10, -3 }, { -8683, 10, -3 }, { -7183, 10, -3 }, { -8183, 10, -3 }, { 76565, 10, -4 }, { 8471, 10, -3 }, { 92936, 10, -4 }, { 92936, 10, -4 }, { 8471, 10, -3 }, { -2993, 10, -3 }, { 578, 10, -2 }, { 6007, 10, -3 }, { 68539, 10, -4 }, { -17081, 10, -4 }, { -17081, 10, -4 }, { -42656, 10, -4 }, { -35754, 10, -4 }, { -21004, 10, -4 }, { -27907, 10, -4 }, { -35754, 10, -4 }, { -42656, 10, -4 }, { -51004, 10, -4 }, { -57907, 10, -4 }, { -873, 10, -3 }, { 5127, 10, -3 }, { 5127, 10, -3 }, { -72656, 10, -4 }, { -65754, 10, -4 }, { 3507, 10, -3 }, { 3507, 10, -3 }, { -1803, 10, -3 }, { 627, 10, -3 }, { 2007, 10, -3 }, { -8493, 10, -3 }, { -6063, 10, -3 }, { -993, 10, -3 }, { 1437, 10, -3 }, { 2344, 10, -4 }, { 9246, 10, -4 }, { -9303, 10, -3 }, { -6873, 10, -3 }, { -8493, 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, 26, 27, 28, 30, 30, 31, 32, 33, 33, 34, 35, 40, 41 }, aid2 { 19, 23, 24, 27, 28, 31, 32, 29, 29, 34, 35, 36, 37, 36, 37, 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 { 93, 10, 1 } }, { 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 000888010864C808203AC0D591842108609600C8C9871889809E08000000000000001000000000 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-[4-[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-[4-[[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-[4-[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-[4-[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-[[4-[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-[4-[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(30-18-19-30)34(42)26-12-16-28(17 -13-26)35-31(39)22-25-9-14-29(15-10-25)36-33(41)27-8-5-21-38(23-27)32(40)20-11 -24-6-3-2-4-7-24/h2-4,6-7,9-10,12-17,27,30H,5,8,11,18-23H2,1H3,(H,35,39)(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 "ZWOWEEIRHIQGFM-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=C(C=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=C(C=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 } } }