PC-Compounds ::= { { id { id cid 10260219 }, 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, 119, 120, 121, 122, 123, 124 }, element { o, o, o, o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 46, 46, 47, 47, 47, 48, 48, 49, 49, 49, 50, 50, 51, 51, 52, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 69 }, aid2 { 29, 32, 35, 37, 21, 59, 31, 111, 21, 31, 45, 52, 14, 20, 76, 16, 22, 77, 27, 40, 47, 30, 41, 49, 40, 41, 15, 21, 70, 18, 71, 72, 17, 31, 73, 19, 74, 75, 23, 24, 25, 26, 28, 42, 36, 43, 33, 78, 34, 79, 38, 80, 39, 81, 32, 82, 83, 44, 45, 33, 34, 37, 84, 85, 86, 87, 88, 89, 38, 39, 46, 52, 90, 91, 92, 93, 50, 51, 48, 94, 54, 95, 53, 96, 57, 56, 97, 98, 99, 100, 53, 101, 102, 103, 104, 55, 105, 55, 106, 58, 107, 56, 108, 109, 110, 60, 61, 62, 63, 112, 113, 114, 64, 115, 65, 116, 66, 117, 67, 118, 68, 119, 68, 120, 69, 121, 69, 122, 123, 124 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 21, below 70, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 17, bottom 31, below 73, 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, 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, 119, 120, 121, 122, 123, 124 }, conformers { { x { { 106603, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 167224, 10, -4 }, { 80622, 10, -4 }, { 175885, 10, -4 }, { 45981, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 158564, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 167224, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 167224, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 175885, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 63301, 10, -4 }, { 184545, 10, -4 }, { 141244, 10, -4 }, { 184545, 10, -4 }, { 3732, 10, -3 }, { 158564, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 167224, 10, -4 }, { 149904, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 167224, 10, -4 }, { 149904, 10, -4 }, { 2, 10, 0 }, { 158564, 10, -4 }, { 66592, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 163933, 10, -4 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 57932, 10, -4 }, { 153195, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 163933, 10, -4 }, { 135874, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 163933, 10, -4 }, { 135874, 10, -4 }, { 77331, 10, -4 }, { 175885, 10, -4 }, { 49272, 10, -4 }, { 175885, 10, -4 }, { 109703, 10, -4 }, { 101233, 10, -4 }, { 103503, 10, -4 }, { 77331, 10, -4 }, { 127023, 10, -4 }, { 118554, 10, -4 }, { 120823, 10, -4 }, { 132583, 10, -4 }, { 146613, 10, -4 }, { 63301, 10, -4 }, { 189914, 10, -4 }, { 146613, 10, -4 }, { 189914, 10, -4 }, { 172594, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 172594, 10, -4 }, { 144534, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 172594, 10, -4 }, { 144534, 10, -4 }, { 14631, 10, -4 }, { 158564, 10, -4 } }, y { { -575, 10, -2 }, { 175, 10, -2 }, { -875, 10, -2 }, { 475, 10, -2 }, { -1025, 10, -2 }, { 625, 10, -2 }, { -925, 10, -2 }, { 875, 10, -2 }, { -925, 10, -2 }, { 725, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -875, 10, -2 }, { -775, 10, -2 }, { 625, 10, -2 }, { 575, 10, -2 }, { -725, 10, -2 }, { 475, 10, -2 }, { -1025, 10, -2 }, { -925, 10, -2 }, { 775, 10, -2 }, { -625, 10, -2 }, { -775, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -1075, 10, -2 }, { -625, 10, -2 }, { 25, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -725, 10, -2 }, { 275, 10, -2 }, { 875, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -1075, 10, -2 }, { 725, 10, -2 }, { -1175, 10, -2 }, { -1025, 10, -2 }, { 925, 10, -2 }, { -275, 10, -2 }, { -1175, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 925, 10, -2 }, { -1225, 10, -2 }, { 775, 10, -2 }, { -275, 10, -2 }, { 875, 10, -2 }, { -1075, 10, -2 }, { 1025, 10, -2 }, { -925, 10, -2 }, { -1025, 10, -2 }, { -1175, 10, -2 }, { 1075, 10, -2 }, { 1075, 10, -2 }, { -1075, 10, -2 }, { -1225, 10, -2 }, { 1175, 10, -2 }, { 1175, 10, -2 }, { -1175, 10, -2 }, { 1225, 10, -2 }, { -844, 10, -2 }, { -71674, 10, -4 }, { -78577, 10, -4 }, { 656, 10, -2 }, { 63326, 10, -4 }, { 56423, 10, -4 }, { -894, 10, -2 }, { 756, 10, -2 }, { -594, 10, -2 }, { -837, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { -513, 10, -2 }, { -756, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { -1044, 10, -2 }, { 663, 10, -2 }, { -1206, 10, -2 }, { 987, 10, -2 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -1206, 10, -2 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -387, 10, -2 }, { -144, 10, -2 }, { -1287, 10, -2 }, { 744, 10, -2 }, { -306, 10, -2 }, { 906, 10, -2 }, { 444, 10, -2 }, { -97869, 10, -4 }, { -956, 10, -2 }, { -87131, 10, -4 }, { -963, 10, -2 }, { -1206, 10, -2 }, { 1044, 10, -2 }, { 1044, 10, -2 }, { -1044, 10, -2 }, { -1287, 10, -2 }, { 1206, 10, -2 }, { 1206, 10, -2 }, { -1206, 10, -2 }, { 1287, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 16, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 25, 26, 28, 29, 29, 35, 35, 36, 40, 41, 42, 43, 44, 46, 48, 50, 51, 54, 57, 57, 58, 58, 60, 61, 62, 63, 64, 65, 66, 67 }, aid2 { 40, 41, 15, 17, 23, 24, 25, 26, 28, 42, 36, 43, 33, 34, 38, 39, 44, 33, 34, 38, 39, 46, 50, 51, 48, 54, 53, 56, 53, 55, 55, 56, 60, 61, 62, 63, 64, 65, 66, 67, 68, 68, 69, 69 } } } } } }, 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 { 156, 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 13 }, { 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 3 }, { 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 25 }, { 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 '00000371F07FBC000000000000000000000000000000000000003C60 C183000000000001D400001E00100800000C2CE19A0633FE93C81600A802A6F26C008288292522 200998A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798C8E08E20000000000200004000000000 040000000000000000'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 "2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilin o)-3-methoxy-3-oxo-propyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino] ethoxy]phenyl]propanoic acid" }, { 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 "2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilin o)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]-2-pyridinyl]-methylamino]e thoxy]phenyl]propanoic acid" }, { 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 "2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilin o)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]e thoxy]phenyl]propanoic acid" }, { 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 "2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilin o)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]e thoxy]phenyl]propanoic acid" }, { 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 "3-[4-[2-[[6-[2-[4-[3-methoxy-3-oxidanylidene-2-[[2-(phenyl carbonyl)phenyl]amino]propyl]phenoxy]ethyl-methyl-amino]pyridin-2-yl]-methyl-a mino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid" }, { 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 "2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilin o)-3-keto-3-methoxy-propyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino ]ethoxy]phenyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C56H55N5O8/c1-60(33-35-68-43-29-25-39(26-30-43)37 -49(55(64)65)57-47-21-12-10-19-45(47)53(62)41-15-6-4-7-16-41)51-23-14-24-52(59 -51)61(2)34-36-69-44-31-27-40(28-32-44)38-50(56(66)67-3)58-48-22-13-11-20-46(4 8)54(63)42-17-8-5-9-18-42/h4-32,49-50,57-58H,33-38H2,1-3H3,(H,64,65)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IFDLRZDJIILFDO-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 { 124, 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 "925.40506373" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C56H55N5O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "926.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3) C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)OC)NC6=CC=CC=C6C(=O)C7=CC=CC=C7" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3) C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)OC)NC6=CC=CC=C6C(=O)C7=CC=CC=C7" }, { 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 { 16, 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 "925.40506373" } }, count { heavy-atom 69, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }