PC-Compounds ::= { { id { id cid 49851095 }, 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, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 19, 23, 32, 33, 34, 33, 9, 19, 53, 19, 20, 54, 26, 27, 28, 29, 30, 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, 25, 57, 58, 29, 59, 60, 30, 61, 62, 31, 63, 64, 65, 66, 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 }, { 149313, 10, -4 }, { 140653, 10, -4 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 114672, 10, -4 }, { 131993, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 3673, 10, -3 }, { 38876, 10, -4 }, { 2, 10, 0 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 62711, 10, -4 }, { 5405, 10, -3 }, { 71371, 10, -4 }, { 62711, 10, -4 }, { 71371, 10, -4 }, { 114672, 10, -4 }, { 123332, 10, -4 }, { 106012, 10, -4 }, { 123333, 10, -4 }, { 131993, 10, -4 }, { 97352, 10, -4 }, { 88691, 10, -4 }, { 140653, 10, -4 }, { 157974, 10, -4 }, { 166634, 10, -4 }, { 162973, 10, -4 }, { 152974, 10, -4 }, { 51016, 10, -4 }, { 33444, 10, -4 }, { 28478, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 31361, 10, -4 }, { 40021, 10, -4 }, { 62711, 10, -4 }, { 48681, 10, -4 }, { 62711, 10, -4 }, { 7674, 10, -3 }, { 108566, 10, -4 }, { 112552, 10, -4 }, { 127318, 10, -4 }, { 119347, 10, -4 }, { 109997, 10, -4 }, { 102027, 10, -4 }, { 119347, 10, -4 }, { 127318, 10, -4 }, { 138099, 10, -4 }, { 134113, 10, -4 }, { 93366, 10, -4 }, { 101337, 10, -4 }, { 92677, 10, -4 }, { 84706, 10, -4 }, { 163534, 10, -4 }, { 172003, 10, -4 }, { 169734, 10, -4 }, { 168343, 10, -4 }, { 166073, 10, -4 }, { 157604, 10, -4 }, { 147604, 10, -4 }, { 149874, 10, -4 }, { 158343, 10, -4 } }, y { { -699, 10, -4 }, { 14301, 10, -4 }, { 4301, 10, -4 }, { -10699, 10, -4 }, { -699, 10, -4 }, { 14301, 10, -4 }, { 14301, 10, -4 }, { 4301, 10, -4 }, { -10699, 10, -4 }, { -25182, 10, -4 }, { -25182, 10, -4 }, { -29533, 10, -4 }, { -15527, 10, -4 }, { -15527, 10, -4 }, { -1908, 10, -3 }, { -2821, 10, -3 }, { -34301, 10, -4 }, { -3001, 10, -3 }, { 4301, 10, -4 }, { 19301, 10, -4 }, { 14301, 10, -4 }, { 29301, 10, -4 }, { 19301, 10, -4 }, { 34301, 10, -4 }, { 29301, 10, -4 }, { 4301, 10, -4 }, { 19301, 10, -4 }, { 19301, 10, -4 }, { -699, 10, -4 }, { 14301, 10, -4 }, { 14301, 10, -4 }, { 19301, 10, -4 }, { -699, 10, -4 }, { -699, 10, -4 }, { -5698, 10, -4 }, { 7962, 10, -4 }, { -9359, 10, -4 }, { -27009, 10, -4 }, { -21622, 10, -4 }, { -35586, 10, -4 }, { -16603, 10, -4 }, { -9701, 10, -4 }, { -9701, 10, -4 }, { -16603, 10, -4 }, { -1392, 10, -3 }, { -20875, 10, -4 }, { -33185, 10, -4 }, { -33185, 10, -4 }, { -39674, 10, -4 }, { -37597, 10, -4 }, { -26101, 10, -4 }, { -35901, 10, -4 }, { 2401, 10, -4 }, { 17401, 10, -4 }, { 8101, 10, -4 }, { 32401, 10, -4 }, { 40501, 10, -4 }, { 32401, 10, -4 }, { 5378, 10, -4 }, { -1525, 10, -4 }, { 24051, 10, -4 }, { 24051, 10, -4 }, { 24051, 10, -4 }, { 24051, 10, -4 }, { -5448, 10, -4 }, { -5448, 10, -4 }, { 13225, 10, -4 }, { 20128, 10, -4 }, { 9552, 10, -4 }, { 9552, 10, -4 }, { 24051, 10, -4 }, { 24051, 10, -4 }, { -11068, 10, -4 }, { -8798, 10, -4 }, { -329, 10, -4 }, { 4862, 10, -4 }, { 13331, 10, -4 }, { 11062, 10, -4 }, { -6259, 10, -4 }, { -14728, 10, -4 }, { -12459, 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 { 763, 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 000888000E6C888C6622C4B19B9E3828EED61BC8E82790D0C30E00000002000000000000048400 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-[3-(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-[3-[[(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-[3-(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-[3-(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-[3-(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-[3-(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)33-11-9-32(10-12-33 )8-5-13-36-25-7-4-6-24(17-25)30-26(34)31-29-18-21-14-22(19-29)16-23(15-21)20-2 9/h4,6-7,17,21-23H,5,8-16,18-20H2,1-3H3,(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 "WDAUQWAZXNSETB-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=CC(=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=CC(=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 } } }