PC-Compounds ::= { { id { id cid 50746464 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 11, 12, 29, 8, 10, 11, 13, 14, 12, 23, 43, 19, 29, 48, 9, 12, 35, 15, 36, 37, 13, 16, 14, 18, 17, 38, 39, 40, 20, 41, 19, 22, 21, 42, 24, 21, 44, 45, 25, 46, 27, 28, 26, 47, 26, 49, 50, 31, 51, 32, 52, 30, 34, 53, 54, 33, 55, 33, 56, 57, 58, 59, 60 }, order { double, double, double, 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, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 35, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 5203, 10, -3 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 318, 10, -2 }, { 38, 10, -1 }, { 442, 10, -2 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49951, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 49951, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 70181, 10, -4 }, { 63981, 10, -4 }, { 57781, 10, -4 } }, y { { -75, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -7847, 10, -4 }, { 125, 10, -2 }, { 12847, 10, -4 }, { 225, 10, -2 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { 75, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { 525, 10, -2 }, { -144, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -325, 10, -2 }, { -387, 10, -2 }, { -325, 10, -2 }, { -14046, 10, -4 }, { 19046, 10, -4 }, { -356, 10, -2 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 13, 10, -2 }, { 337, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { -263, 10, -2 }, { -506, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { -344, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 8, 10, 10, 11, 13, 16, 17, 17, 18, 19, 20, 22, 23, 23, 24, 25, 27, 28, 31, 32 }, aid2 { 10, 11, 13, 14, 9, 13, 16, 14, 18, 20, 19, 22, 21, 24, 21, 25, 27, 28, 26, 26, 31, 32, 33, 33 } } } } } }, 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 { 776, 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 4 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C28C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000 040040000000000000'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-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-N-ph enyl-butanamide" }, { 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-oxo-3-[2-(1-oxopropylamino)phenyl]-1-quinoxalinyl]-N- phenylbutanamide" }, { 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-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-N -phenylbutanamide" }, { 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-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-N-ph enylbutanamide" }, { 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 "2-[2-oxidanylidene-3-[2-(propanoylamino)phenyl]quinoxalin- 1-yl]-N-phenyl-butanamide" }, { 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-keto-3-(2-propionamidophenyl)quinoxalin-1-yl]-N-pheny l-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H26N4O3/c1-3-22(26(33)28-18-12-6-5-7-13-18)31- 23-17-11-10-16-21(23)30-25(27(31)34)19-14-8-9-15-20(19)29-24(32)4-2/h5-17,22H, 3-4H2,1-2H3,(H,28,33)(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RUHNBKAWHKTKAW-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC( =O)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC( =O)CC" }, { 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 { 909, 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 "454.20049070" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }