PC-Compounds ::= { { id { id cid 70229851 }, 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 }, element { o, o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 14, 19, 13, 54, 13, 24, 8, 15, 38, 16, 22, 23, 22, 30, 9, 13, 35, 10, 36, 37, 11, 12, 17, 39, 18, 40, 17, 18, 20, 21, 19, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 50, 25, 51, 52, 53, 26, 27, 55, 28, 29, 31, 56, 32, 57, 33, 58, 31, 59, 60, 34, 61, 34, 62, 63 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 9, below 35, parity counterclockwise, type tetrahedral }, planar { left 15, ltop 5, lbottom 20, right 21, rtop 24, rbottom 50, 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 }, conformers { { x { { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 77331, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 } }, y { { -275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -575, 10, -2 }, { -425, 10, -2 }, { 475, 10, -2 }, { -625, 10, -2 }, { 575, 10, -2 }, { -725, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { -725, 10, -2 }, { -775, 10, -2 }, { 725, 10, -2 }, { 725, 10, -2 }, { 775, 10, -2 }, { 206, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 306, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -156, 10, -2 }, { -156, 10, -2 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { 456, 10, -2 }, { -37131, 10, -4 }, { -394, 10, -2 }, { -47869, 10, -4 }, { 144, 10, -2 }, { -594, 10, -2 }, { -756, 10, -2 }, { 594, 10, -2 }, { 594, 10, -2 }, { -756, 10, -2 }, { -837, 10, -2 }, { 756, 10, -2 }, { 756, 10, -2 }, { 837, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 10, 10, 11, 12, 14, 14, 15, 22, 25, 26, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 22, 30, 5, 11, 12, 17, 18, 17, 18, 21, 25, 27, 28, 29, 31, 32, 33, 31, 34, 34 } } } } } }, 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 { 669, 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 "2021.05.07" }, value ival 7 }, { 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 2 }, { 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 12 }, { 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 '00000371E07B38000000000000000000000000000000000000003C60 8000000000000001D000001E00100800000C2CE19A063FBE93C81600A802B6F76C008288293522 2009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000 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 "(2R)-2-[(1-methyl-3-oxo-3-phenyl-prop-1-enyl)amino]-3-[4-[ 2-[methyl(2-pyridyl)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 "(2R)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]-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 "(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]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 "(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-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 "(2R)-3-[4-[2-[methyl(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 "(2R)-2-[(3-keto-1-methyl-3-phenyl-prop-1-enyl)amino]-3-[4- [2-[methyl(2-pyridyl)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/C27H29N3O4/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(2 7(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26/h3-15,18,24,2 9H,16-17,19H2,1-2H3,(H,32,33)/t24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IUBVFCPNCZVINL-XMMPIXPASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "459.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.5" }, { 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=CC=CC=N3) 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)N[C@H](CC2=CC=C(C=C2)OCCN(C)C3=CC=CC =N3)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 { 918, 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 "459.21580641" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }