PC-Compounds ::= { { id { id cid 68679870 }, 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 }, 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, 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, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62 }, aid2 { 22, 30, 23, 31, 32, 104, 33, 105, 32, 33, 49, 50, 16, 38, 73, 17, 39, 74, 20, 28, 40, 21, 29, 41, 28, 29, 16, 18, 63, 64, 17, 19, 65, 66, 32, 67, 33, 68, 24, 25, 26, 27, 22, 69, 70, 23, 71, 72, 75, 76, 77, 78, 34, 79, 35, 80, 36, 81, 37, 82, 42, 43, 34, 35, 36, 37, 83, 84, 85, 86, 45, 47, 46, 48, 87, 88, 89, 90, 91, 92, 44, 93, 44, 94, 95, 96, 97, 98, 99, 100, 101, 49, 102, 50, 103, 51, 52, 53, 54, 55, 56, 57, 106, 58, 107, 59, 108, 60, 109, 61, 110, 61, 111, 62, 112, 62, 113, 114, 115 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 16, above 9, top 14, bottom 32, below 67, parity any, type tetrahedral }, tetrahedral { center 17, above 10, top 15, bottom 33, below 68, parity any, type tetrahedral }, planar { left 38, ltop 9, lbottom 45, right 47, rtop 49, rbottom 102, parity any, type planar }, planar { left 39, ltop 10, lbottom 46, right 48, rtop 50, rbottom 103, parity any, type planar } }, 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 }, conformers { { x { { 210526, 10, -4 }, { 123923, 10, -4 }, { 262487, 10, -4 }, { 71962, 10, -4 }, { 245167, 10, -4 }, { 89282, 10, -4 }, { 288468, 10, -4 }, { 45981, 10, -4 }, { 262487, 10, -4 }, { 71962, 10, -4 }, { 184545, 10, -4 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 245167, 10, -4 }, { 89282, 10, -4 }, { 253827, 10, -4 }, { 80622, 10, -4 }, { 236506, 10, -4 }, { 97942, 10, -4 }, { 193205, 10, -4 }, { 141244, 10, -4 }, { 201865, 10, -4 }, { 132583, 10, -4 }, { 236506, 10, -4 }, { 227846, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 175885, 10, -4 }, { 158564, 10, -4 }, { 219186, 10, -4 }, { 115263, 10, -4 }, { 253827, 10, -4 }, { 80622, 10, -4 }, { 227846, 10, -4 }, { 219186, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 271147, 10, -4 }, { 63301, 10, -4 }, { 184545, 10, -4 }, { 149904, 10, -4 }, { 175885, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 271147, 10, -4 }, { 63301, 10, -4 }, { 279808, 10, -4 }, { 54641, 10, -4 }, { 288468, 10, -4 }, { 45981, 10, -4 }, { 297128, 10, -4 }, { 3732, 10, -3 }, { 305788, 10, -4 }, { 297128, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 314449, 10, -4 }, { 305788, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 314449, 10, -4 }, { 2, 10, 0 }, { 241181, 10, -4 }, { 249152, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 259196, 10, -4 }, { 80622, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 262487, 10, -4 }, { 71962, 10, -4 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 241876, 10, -4 }, { 227846, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 227846, 10, -4 }, { 213816, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 178345, 10, -4 }, { 184545, 10, -4 }, { 190745, 10, -4 }, { 143704, 10, -4 }, { 149904, 10, -4 }, { 156104, 10, -4 }, { 181254, 10, -4 }, { 153195, 10, -4 }, { 167224, 10, -4 }, { 277347, 10, -4 }, { 271147, 10, -4 }, { 264947, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 279808, 10, -4 }, { 54641, 10, -4 }, { 262487, 10, -4 }, { 71962, 10, -4 }, { 305788, 10, -4 }, { 291759, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 319818, 10, -4 }, { 305788, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 319818, 10, -4 }, { 14631, 10, -4 } }, y { { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -19, 10, -2 }, { -112, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -162, 10, -2 }, { -162, 10, -2 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 162, 10, -2 }, { -5, 10, -1 }, { -112, 10, -2 }, { -5, 10, -1 }, { -5, 10, -1 }, { -112, 10, -2 }, { -5, 10, -1 }, { 231, 10, -2 }, { 231, 10, -2 }, { 312, 10, -2 }, { 5, 10, -1 }, { 112, 10, -2 }, { 5, 10, -1 }, { 5, 10, -1 }, { 112, 10, -2 }, { 5, 10, -1 }, { -162, 10, -2 }, { -162, 10, -2 }, { 162, 10, -2 }, { 162, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 12, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { -312, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 16, 17, 18, 18, 19, 19, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 38, 39, 42, 43, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, aid2 { 28, 29, 14, 15, 24, 25, 26, 27, 34, 35, 36, 37, 42, 43, 34, 35, 36, 37, 47, 48, 44, 44, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62 } } } } } }, 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 { 136, 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 4 }, { 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 24 }, { 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 C182000000000001D400001E00100800000C2CE19A0633BE93C81600A802A6F26C008288292522 200998A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000 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 "3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(1-methyl-3-oxo-3-phenyl-p rop-1-enyl)amino]ethyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]eth oxy]phenyl]-2-[(1-methyl-3-oxo-3-phenyl-prop-1-enyl)amino]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 "3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(4-oxo-4-phenylbut-2-en-2- yl)amino]ethyl]phenoxy]ethyl-methylamino]-2-pyridinyl]-methylamino]ethoxy]phen yl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]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 "3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(4-oxo-4-phenylbut-2-en-2- yl)amino]ethyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phen yl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]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 "3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(4-oxo-4-phenylbut-2-en-2- yl)amino]ethyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phen yl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]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-[methyl-[6-[methyl-[2-[4-[3-oxidanyl-3-oxidanylide ne-2-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl)amino]propyl]phenoxy]ethyl]amino ]pyridin-2-yl]amino]ethoxy]phenyl]-2-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl) 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 "3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(3-keto-1-methyl-3-phenyl- prop-1-enyl)amino]ethyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]et hoxy]phenyl]-2-[(3-keto-1-methyl-3-phenyl-prop-1-enyl)amino]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/C49H53N5O8/c1-34(30-44(55)38-12-7-5-8-13-38)50-42 (48(57)58)32-36-18-22-40(23-19-36)61-28-26-53(3)46-16-11-17-47(52-46)54(4)27-2 9-62-41-24-20-37(21-25-41)33-43(49(59)60)51-35(2)31-45(56)39-14-9-6-10-15-39/h 5-25,30-31,42-43,50-51H,26-29,32-33H2,1-4H3,(H,57,58)(H,59,60)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GUJBSPWWBBPSEP-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 { 99, 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 "839.38941367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C49H53N5O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "840.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=NC(=CC=C3 )N(C)CCOC4=CC=C(C=C4)CC(C(=O)O)NC(=CC(=O)C5=CC=CC=C5)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=NC(=CC=C3 )N(C)CCOC4=CC=C(C=C4)CC(C(=O)O)NC(=CC(=O)C5=CC=CC=C5)C)C(=O)O" }, { 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 { 171, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "839.38941367" } }, count { heavy-atom 62, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }