PC-Compound ::= { id { id cid 56953449 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, element { o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 58, 59, 59, 60, 60, 62, 63 }, aid2 { 18, 26, 25, 26, 35, 38, 111, 51, 116, 61, 64, 117, 63, 118, 64, 63, 21, 22, 23, 25, 27, 29, 26, 31, 85, 35, 44, 94, 41, 45, 100, 46, 61, 110, 19, 20, 65, 21, 66, 67, 22, 68, 69, 70, 71, 72, 73, 24, 74, 75, 25, 76, 77, 28, 78, 79, 30, 80, 81, 82, 83, 84, 32, 86, 87, 33, 34, 35, 88, 89, 36, 37, 39, 90, 42, 91, 49, 50, 40, 41, 92, 42, 93, 43, 48, 95, 96, 97, 46, 54, 52, 53, 47, 98, 99, 51, 55, 56, 57, 101, 59, 102, 60, 103, 57, 55, 104, 56, 105, 58, 106, 108, 109, 107, 61, 112, 62, 113, 62, 114, 115, 64 }, order { single, single, double, double, double, single, single, single, single, double, single, single, single, single, 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, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 38, above 5, top 41, bottom 40, below 92, parity counterclockwise, 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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, conformers { { x { { 96791, 10, -4 }, { 96791, 10, -4 }, { 79471, 10, -4 }, { 122772, 10, -4 }, { 166073, 10, -4 }, { 157413, 10, -4 }, { 192714, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 96791, 10, -4 }, { 114112, 10, -4 }, { 88131, 10, -4 }, { 140092, 10, -4 }, { 148753, 10, -4 }, { 175013, 10, -4 }, { 96791, 10, -4 }, { 105451, 10, -4 }, { 88131, 10, -4 }, { 105451, 10, -4 }, { 88131, 10, -4 }, { 96791, 10, -4 }, { 105451, 10, -4 }, { 105451, 10, -4 }, { 88131, 10, -4 }, { 114112, 10, -4 }, { 122772, 10, -4 }, { 122772, 10, -4 }, { 122772, 10, -4 }, { 79471, 10, -4 }, { 131432, 10, -4 }, { 79471, 10, -4 }, { 7081, 10, -3 }, { 131432, 10, -4 }, { 7081, 10, -3 }, { 88131, 10, -4 }, { 157413, 10, -4 }, { 6215, 10, -3 }, { 157413, 10, -4 }, { 148753, 10, -4 }, { 6215, 10, -3 }, { 166073, 10, -4 }, { 140092, 10, -4 }, { 140092, 10, -4 }, { 166073, 10, -4 }, { 140092, 10, -4 }, { 148753, 10, -4 }, { 96791, 10, -4 }, { 88131, 10, -4 }, { 157413, 10, -4 }, { 148753, 10, -4 }, { 131432, 10, -4 }, { 175013, 10, -4 }, { 148753, 10, -4 }, { 131432, 10, -4 }, { 148753, 10, -4 }, { 184073, 10, -4 }, { 105451, 10, -4 }, { 96791, 10, -4 }, { 184073, 10, -4 }, { 105451, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 10216, 10, -3 }, { 111557, 10, -4 }, { 107572, 10, -4 }, { 8601, 10, -3 }, { 82025, 10, -4 }, { 107572, 10, -4 }, { 111557, 10, -4 }, { 82025, 10, -4 }, { 8601, 10, -3 }, { 90685, 10, -4 }, { 9467, 10, -3 }, { 111557, 10, -4 }, { 107572, 10, -4 }, { 108006, 10, -4 }, { 111991, 10, -4 }, { 128878, 10, -4 }, { 124892, 10, -4 }, { 125872, 10, -4 }, { 128141, 10, -4 }, { 119672, 10, -4 }, { 935, 10, -2 }, { 116666, 10, -4 }, { 120651, 10, -4 }, { 137538, 10, -4 }, { 133553, 10, -4 }, { 7081, 10, -3 }, { 7081, 10, -3 }, { 162782, 10, -4 }, { 56781, 10, -4 }, { 145462, 10, -4 }, { 142647, 10, -4 }, { 146632, 10, -4 }, { 56781, 10, -4 }, { 133987, 10, -4 }, { 137972, 10, -4 }, { 154122, 10, -4 }, { 143383, 10, -4 }, { 96791, 10, -4 }, { 82762, 10, -4 }, { 154122, 10, -4 }, { 126063, 10, -4 }, { 174941, 10, -4 }, { 143383, 10, -4 }, { 154122, 10, -4 }, { 126063, 10, -4 }, { 174941, 10, -4 }, { 166073, 10, -4 }, { 189431, 10, -4 }, { 110821, 10, -4 }, { 96791, 10, -4 }, { 110821, 10, -4 }, { 152043, 10, -4 }, { 3672, 10, -3 }, { 0, 10, 0 } }, y { { 2081, 10, -2 }, { 1481, 10, -2 }, { 2081, 10, -2 }, { 1031, 10, -2 }, { 481, 10, -2 }, { 31, 10, -2 }, { 12858, 10, -4 }, { 12965, 10, -3 }, { 13465, 10, -3 }, { 14465, 10, -3 }, { 11965, 10, -3 }, { 1781, 10, -2 }, { 1481, 10, -2 }, { 2231, 10, -2 }, { 1031, 10, -2 }, { 581, 10, -2 }, { 12753, 10, -4 }, { 1981, 10, -2 }, { 1931, 10, -2 }, { 1931, 10, -2 }, { 1831, 10, -2 }, { 1831, 10, -2 }, { 1681, 10, -2 }, { 1631, 10, -2 }, { 1531, 10, -2 }, { 2131, 10, -2 }, { 1381, 10, -2 }, { 1331, 10, -2 }, { 1531, 10, -2 }, { 1231, 10, -2 }, { 2281, 10, -2 }, { 1181, 10, -2 }, { 2381, 10, -2 }, { 2231, 10, -2 }, { 1081, 10, -2 }, { 2431, 10, -2 }, { 2431, 10, -2 }, { 431, 10, -2 }, { 2281, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 2381, 10, -2 }, { 281, 10, -2 }, { 931, 10, -2 }, { 631, 10, -2 }, { 181, 10, -2 }, { 731, 10, -2 }, { 281, 10, -2 }, { 2381, 10, -2 }, { 2531, 10, -2 }, { 131, 10, -2 }, { 881, 10, -2 }, { 881, 10, -2 }, { 33447, 10, -4 }, { 781, 10, -2 }, { 781, 10, -2 }, { 181, 10, -2 }, { 28308, 10, -4 }, { 2431, 10, -2 }, { 2581, 10, -2 }, { 17892, 10, -4 }, { 2531, 10, -2 }, { 12965, 10, -3 }, { 13465, 10, -3 }, { 2012, 10, -2 }, { 192023, 10, -4 }, { 198926, 10, -4 }, { 198926, 10, -4 }, { 192023, 10, -4 }, { 177274, 10, -4 }, { 184177, 10, -4 }, { 184177, 10, -4 }, { 177274, 10, -4 }, { 169177, 10, -4 }, { 162274, 10, -4 }, { 162023, 10, -4 }, { 168926, 10, -4 }, { 139177, 10, -4 }, { 132274, 10, -4 }, { 132023, 10, -4 }, { 138926, 10, -4 }, { 147731, 10, -4 }, { 1562, 10, -2 }, { 158469, 10, -4 }, { 2262, 10, -2 }, { 124177, 10, -4 }, { 117274, 10, -4 }, { 117023, 10, -4 }, { 123926, 10, -4 }, { 2169, 10, -2 }, { 2493, 10, -2 }, { 4, 10, 0 }, { 225, 10, -1 }, { 1062, 10, -2 }, { 49177, 10, -4 }, { 42274, 10, -4 }, { 2412, 10, -2 }, { 64177, 10, -4 }, { 57274, 10, -4 }, { 612, 10, -2 }, { 312, 10, -2 }, { 2319, 10, -2 }, { 2562, 10, -2 }, { 912, 10, -2 }, { 912, 10, -2 }, { 39646, 10, -4 }, { 15, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 6554, 10, -4 }, { 543, 10, -2 }, { 31429, 10, -4 }, { 24, 10, 0 }, { 2643, 10, -2 }, { 2562, 10, -2 }, { 0, 10, 0 }, { 13275, 10, -3 }, { 13155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 31, 31, 33, 34, 36, 37, 37, 38, 39, 40, 40, 43, 43, 44, 44, 46, 47, 47, 48, 49, 50, 51, 52, 53, 54, 58, 59, 60 }, aid2 { 46, 61, 33, 34, 36, 39, 42, 49, 50, 5, 42, 43, 48, 46, 54, 52, 53, 51, 55, 56, 57, 59, 60, 57, 55, 56, 58, 61, 62, 62 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 142, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 19 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FBC000000000000000000000000000000000000003C60C1 820000000000815400001E00100800000C1CE1980632CE83C00600880225D25802820000212200 0888814F6CC90B363AD2D1938C700866D611D9D987B8E1F40EA800014000121000500002800024 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinoli n-5-yl)ethyl]amino]methyl]anilino]-5-oxo-pentyl]-methyl-amino]-3-oxo-propyl]-4 -piperidyl] N-(2-phenylphenyl)carbamate;oxalic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "oxalic acid;N-(2-phenylphenyl)carbamic acid [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amin o]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-4-piperidinyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinoli n-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piper idin-4-yl] N-(2-phenylphenyl)carbamate;oxalic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ethanedioic acid;[1-[3-[methyl-[5-oxidanylidene-5-[[4-[[[(2R)-2-oxidanyl-2-(8-oxidanyl-2- oxidanylidene-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]amino]pentyl]amino]-3 -oxidanylidene-propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "oxalic acid;N-(2-phenylphenyl)carbamic acid [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-keto-1H-quinolin-5-yl)ethyl]ami no]methyl]anilino]-5-keto-pentyl]-methyl-amino]-3-keto-propyl]-4-piperidyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C45H52N6O7.C2H2O4/c1-50(43(56)24-28-51-26-22-34(23- 27-51)58-45(57)48-38-12-6-5-11-35(38)32-9-3-2-4-10-32)25-8-7-13-41(54)47-33-16 -14-31(15-17-33)29-46-30-40(53)36-18-20-39(52)44-37(36)19-21-42(55)49-44;3-1(4 )2(5)6/h2-6,9-12,14-21,34,40,46,52-53H,7-8,13,22-30H2,1H3,(H,47,54)(H,48,57)(H ,49,55);(H,3,4)(H,5,6)/t40-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HQDXFMZLPACFDP-LMDYQTDMSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 878385057, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C47H54N6O11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 87896526, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(CCCCC(=O)NC1=CC=C(C=C1)CNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)C (=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6.C(=O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(CCCCC(=O)NC1=CC=C(C=C1)CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2) O)O)C(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6.C(=O)(C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 247, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 878385057, 10, -6 } } }, count { heavy-atom 64, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 36 } }