PC-Compounds ::= { { id { id cid 49851096 }, 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, 81 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 19, 25, 32, 33, 34, 33, 9, 19, 53, 19, 20, 54, 26, 27, 30, 28, 29, 33, 13, 14, 15, 13, 16, 17, 38, 14, 16, 18, 39, 15, 17, 18, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 21, 22, 23, 55, 24, 56, 25, 57, 25, 58, 28, 59, 60, 29, 61, 62, 63, 64, 65, 66, 31, 67, 68, 32, 69, 70, 71, 72, 35, 36, 37, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, order { double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single } }, 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, 81 }, conformers { { x { { 5405, 10, -3 }, { 80031, 10, -4 }, { 123332, 10, -4 }, { 131992, 10, -4 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 97352, 10, -4 }, { 114672, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 }, { 62711, 10, -4 }, { 62711, 10, -4 }, { 71371, 10, -4 }, { 71371, 10, -4 }, { 106012, 10, -4 }, { 97352, 10, -4 }, { 114672, 10, -4 }, { 106012, 10, -4 }, { 88691, 10, -4 }, { 88691, 10, -4 }, { 80031, 10, -4 }, { 123332, 10, -4 }, { 131992, 10, -4 }, { 140653, 10, -4 }, { 126992, 10, -4 }, { 136992, 10, -4 }, { 51016, 10, -4 }, { 28478, 10, -4 }, { 33444, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 31361, 10, -4 }, { 40021, 10, -4 }, { 48681, 10, -4 }, { 62711, 10, -4 }, { 62711, 10, -4 }, { 7674, 10, -3 }, { 102027, 10, -4 }, { 109997, 10, -4 }, { 95231, 10, -4 }, { 91246, 10, -4 }, { 116793, 10, -4 }, { 120778, 10, -4 }, { 109997, 10, -4 }, { 102026, 10, -4 }, { 86571, 10, -4 }, { 82586, 10, -4 }, { 90812, 10, -4 }, { 94797, 10, -4 }, { 7791, 10, -3 }, { 73925, 10, -4 }, { 143753, 10, -4 }, { 146022, 10, -4 }, { 137553, 10, -4 }, { 132362, 10, -4 }, { 123892, 10, -4 }, { 121623, 10, -4 }, { 131623, 10, -4 }, { 140092, 10, -4 }, { 142362, 10, -4 } }, y { { -35029, 10, -4 }, { -29, 10, -4 }, { 54971, 10, -4 }, { 39971, 10, -4 }, { -35029, 10, -4 }, { -20029, 10, -4 }, { 29971, 10, -4 }, { 39971, 10, -4 }, { -45029, 10, -4 }, { -59512, 10, -4 }, { -63863, 10, -4 }, { -59512, 10, -4 }, { -49857, 10, -4 }, { -5341, 10, -3 }, { -49857, 10, -4 }, { -68631, 10, -4 }, { -6254, 10, -3 }, { -6434, 10, -3 }, { -30029, 10, -4 }, { -15029, 10, -4 }, { -5029, 10, -4 }, { -20029, 10, -4 }, { -29, 10, -4 }, { -15029, 10, -4 }, { -5029, 10, -4 }, { 24971, 10, -4 }, { 39971, 10, -4 }, { 29971, 10, -4 }, { 44971, 10, -4 }, { 24971, 10, -4 }, { 14971, 10, -4 }, { 9971, 10, -4 }, { 44971, 10, -4 }, { 59971, 10, -4 }, { 64971, 10, -4 }, { 68631, 10, -4 }, { 51311, 10, -4 }, { -6134, 10, -3 }, { -69917, 10, -4 }, { -55952, 10, -4 }, { -50934, 10, -4 }, { -44031, 10, -4 }, { -4825, 10, -3 }, { -55206, 10, -4 }, { -44031, 10, -4 }, { -50934, 10, -4 }, { -74004, 10, -4 }, { -71927, 10, -4 }, { -67515, 10, -4 }, { -67515, 10, -4 }, { -60431, 10, -4 }, { -70232, 10, -4 }, { -31929, 10, -4 }, { -16929, 10, -4 }, { -1929, 10, -4 }, { -26229, 10, -4 }, { 6171, 10, -4 }, { -18129, 10, -4 }, { 20222, 10, -4 }, { 20222, 10, -4 }, { 45797, 10, -4 }, { 38894, 10, -4 }, { 24145, 10, -4 }, { 31048, 10, -4 }, { 4972, 10, -3 }, { 4972, 10, -3 }, { 30797, 10, -4 }, { 23894, 10, -4 }, { 9145, 10, -4 }, { 16048, 10, -4 }, { 15797, 10, -4 }, { 8894, 10, -4 }, { 59602, 10, -4 }, { 68071, 10, -4 }, { 7034, 10, -3 }, { 71731, 10, -4 }, { 74001, 10, -4 }, { 65531, 10, -4 }, { 48211, 10, -4 }, { 45942, 10, -4 }, { 54411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 22, 23, 24 }, aid2 { 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 755, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07BB8000000000000000000000000000000000000003C60 C1830000000000010000001E00100000000DCCE1900633CE83C004008800244258008208002122 000888000E6C888C6622C4B19B9E3828EED613C8E827B0C0C00E00400000000000000080048000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tert-butyl 4-[3-[4-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[4-[[(1-adamantylamino)-oxomethyl]amino]phenoxy]propy l]-1-piperazinecarboxylic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tert-butyl 4-[3-[4-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tert-butyl 4-[3-[4-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tert-butyl 4-[3-[4-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[4-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazi ne-1-carboxylic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H44N4O4/c1-28(2,3)37-27(35)33-12-10-32(11-13-3 3)9-4-14-36-25-7-5-24(6-8-25)30-26(34)31-29-18-21-15-22(19-29)17-23(16-21)20-2 9/h5-8,21-23H,4,9-20H2,1-3H3,(H2,30,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QBHOJOZHMOMXHJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "512.33625590" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H44N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "512.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C 3)CC(C5)C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C 3)CC(C5)C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 831, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "512.33625590" } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }