PC-Compounds ::= { { id { id cid 44142722 }, 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 }, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 36, 37, 37, 37 }, aid2 { 16, 22, 24, 38, 16, 18, 19, 10, 23, 24, 22, 26, 63, 33, 38, 74, 11, 12, 16, 39, 14, 15, 40, 13, 41, 42, 13, 43, 44, 45, 46, 15, 47, 48, 49, 50, 18, 20, 22, 51, 52, 53, 21, 54, 55, 21, 56, 57, 58, 59, 60, 61, 62, 25, 27, 28, 29, 30, 31, 64, 32, 65, 35, 66, 36, 67, 33, 68, 33, 69, 35, 36, 37, 70, 71, 38, 72, 73 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 18, top 20, bottom 22, below 51, 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 }, conformers { { x { { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 109191, 10, -4 }, { 116262, 10, -4 }, { 11885, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 107412, 10, -4 }, { 34649, 10, -4 }, { 103202, 10, -4 }, { 110795, 10, -4 }, { 122251, 10, -4 }, { 114657, 10, -4 }, { 120455, 10, -4 }, { 124839, 10, -4 }, { 39486, 10, -4 }, { 34737, 10, -4 }, { 22584, 10, -4 }, { 17834, 10, -4 }, { 89282, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 31951, 10, -4 } }, y { { -67, 10, -1 }, { -37, 10, -1 }, { 58, 10, -1 }, { 13, 10, -1 }, { -52, 10, -1 }, { 58, 10, -1 }, { -22, 10, -1 }, { 13, 10, -1 }, { -67, 10, -1 }, { 68, 10, -1 }, { -7666, 10, -3 }, { -64412, 10, -4 }, { -74072, 10, -4 }, { 7666, 10, -3 }, { 7666, 10, -3 }, { -62, 10, -1 }, { -37, 10, -1 }, { -47, 10, -1 }, { -47, 10, -1 }, { -32, 10, -1 }, { -37, 10, -1 }, { -32, 10, -1 }, { 53, 10, -1 }, { 53, 10, -1 }, { 43, 10, -1 }, { -17, 10, -1 }, { 38, 10, -1 }, { 38, 10, -1 }, { -7, 10, -1 }, { -22, 10, -1 }, { 28, 10, -1 }, { 28, 10, -1 }, { 23, 10, -1 }, { -7, 10, -1 }, { -2, 10, -1 }, { -17, 10, -1 }, { -2, 10, -1 }, { 8, 10, -1 }, { -60854, 10, -4 }, { 66395, 10, -4 }, { -78264, 10, -4 }, { -82648, 10, -4 }, { -62808, 10, -4 }, { -58424, 10, -4 }, { -8006, 10, -3 }, { -72467, 10, -4 }, { 74539, 10, -4 }, { 82766, 10, -4 }, { 82766, 10, -4 }, { 74539, 10, -4 }, { -308, 10, -2 }, { -45924, 10, -4 }, { -52827, 10, -4 }, { -52827, 10, -4 }, { -45924, 10, -4 }, { -27251, 10, -4 }, { -27251, 10, -4 }, { -38077, 10, -4 }, { -31174, 10, -4 }, { 58369, 10, -4 }, { 499, 10, -2 }, { 4763, 10, -3 }, { -189, 10, -2 }, { 411, 10, -2 }, { 411, 10, -2 }, { -39, 10, -2 }, { -282, 10, -2 }, { 249, 10, -2 }, { 249, 10, -2 }, { 42, 10, -2 }, { -201, 10, -2 }, { -924, 10, -4 }, { -7827, 10, -4 }, { 99, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 34, 34 }, aid2 { 22, 27, 28, 29, 30, 31, 32, 35, 36, 33, 33, 35, 36 } } } } } }, 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 { 87, 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 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 '00000371F07BB8000000000000000000000018006000000000003C60 80000000000000014000001E00100000000D28C1980432C083C000008802255250008200002502 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 "1-(cyclobutanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)car bamoyl]anilino]-2-oxo-ethyl]phenyl]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 "1-[cyclobutyl(oxo)methyl]-N-[4-[2-[4-[[cyclopropyl(methyl) amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-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 "1-(cyclobutanecarbonyl)-N-[4-[2-[4-[cyclopropyl(met hyl)carbamoyl]anilino]-2-oxoethyl]phenyl]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 "1-(cyclobutanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)car bamoyl]anilino]-2-oxoethyl]phenyl]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 "1-cyclobutylcarbonyl-N-[4-[2-[[4-[cyclopropyl(methyl)carba moyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]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 "1-(cyclobutanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)car bamoyl]anilino]-2-keto-ethyl]phenyl]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/C30H36N4O4/c1-33(26-15-16-26)29(37)22-9-13-24(14- 10-22)31-27(35)18-20-7-11-25(12-8-20)32-28(36)23-6-3-17-34(19-23)30(38)21-4-2- 5-21/h7-14,21,23,26H,2-6,15-19H2,1H3,(H,31,35)(H,32,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OYNWDXRAAUDHLY-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 { 28, 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 "516.27365564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H36N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "516.6" }, { 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)C5CCC5" }, { 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)C5CCC5" }, { 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 "516.27365564" } }, count { heavy-atom 38, 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 } } }