PC-Compounds ::= { { id { id cid 53383504 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 12, 8, 10, 12, 9, 14, 35, 9, 16, 13, 15, 11, 28, 31, 33, 9, 11, 34, 13, 17, 18, 15, 19, 16, 21, 20, 22, 23, 36, 25, 37, 24, 38, 30, 31, 26, 39, 27, 40, 24, 41, 42, 29, 43, 27, 44, 45, 29, 46, 47, 32, 48, 49, 33, 50, 51 }, order { double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 34, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 56351, 10, -4 }, { 64398, 10, -4 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 66069, 10, -4 }, { 55321, 10, -4 }, { 71069, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 71069, 10, -4 }, { 81069, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2934, 10, -3 }, { 81069, 10, -4 }, { 86069, 10, -4 }, { 2068, 10, -3 }, { 2068, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 5203, 10, -3 }, { 51736, 10, -4 }, { 29132, 10, -4 }, { 43369, 10, -4 }, { 29132, 10, -4 }, { 67969, 10, -4 }, { 84169, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 2934, 10, -3 }, { 84169, 10, -4 }, { 92269, 10, -4 }, { 1531, 10, -3 }, { 1531, 10, -3 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 } }, y { { 32, 10, -3 }, { 32, 10, -3 }, { -24568, 10, -4 }, { -10629, 10, -4 }, { 2032, 10, -3 }, { -968, 10, -3 }, { 3532, 10, -3 }, { -968, 10, -3 }, { -1468, 10, -3 }, { 532, 10, -3 }, { -1468, 10, -3 }, { 532, 10, -3 }, { 1532, 10, -3 }, { -2666, 10, -3 }, { 1532, 10, -3 }, { -17999, 10, -4 }, { -27, 10, -4 }, { -2468, 10, -3 }, { 20666, 10, -4 }, { 2032, 10, -3 }, { -3532, 10, -3 }, { -17999, 10, -4 }, { 5112, 10, -4 }, { 15528, 10, -4 }, { -2968, 10, -3 }, { -3532, 10, -3 }, { -2666, 10, -3 }, { -1468, 10, -3 }, { -2468, 10, -3 }, { 1532, 10, -3 }, { 3032, 10, -3 }, { 2032, 10, -3 }, { 3032, 10, -3 }, { -658, 10, -3 }, { -28708, 10, -4 }, { -6226, 10, -4 }, { -2778, 10, -3 }, { 26866, 10, -4 }, { -40689, 10, -4 }, { -1263, 10, -3 }, { 1991, 10, -4 }, { 18649, 10, -4 }, { -3588, 10, -3 }, { -40689, 10, -4 }, { -2666, 10, -3 }, { -1158, 10, -3 }, { -2778, 10, -3 }, { 912, 10, -3 }, { 3342, 10, -3 }, { 1722, 10, -3 }, { 3342, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 12, 13, 14, 14, 16, 17, 18, 19, 20, 20, 21, 22, 23, 25, 26, 28, 30, 32 }, aid2 { 10, 12, 9, 14, 9, 16, 13, 15, 11, 28, 31, 33, 11, 13, 17, 18, 15, 19, 16, 21, 22, 23, 25, 24, 30, 31, 26, 27, 24, 29, 27, 29, 32, 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 { 742, 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 5 }, { 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 1 }, { 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 4 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C78 8102000000005881FE00001E00100000000C28C19F043DD0B7C99000A8033777740082802DB112 A009D9213874988868F2C0DD91942008689602C8C8271C88000E00000000000000200000000000 000040000000000000'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 "1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-(3-pyridyl)qui noxalin-2-one" }, { 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 "1-[1H-benzimidazol-2-yl(2-pyridinyl)methyl]-3-(3-pyridinyl )-2-quinoxalinone" }, { 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 "1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-pyri din-3-ylquinoxalin-2-one" }, { 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 "1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-pyridin-3-y lquinoxalin-2-one" }, { 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 "1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-pyridin-3-y l-quinoxalin-2-one" }, { 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 "1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-(3-pyridyl)qui noxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H18N6O/c33-26-23(17-8-7-14-27-16-17)29-20-11-3 -4-13-22(20)32(26)24(21-12-5-6-15-28-21)25-30-18-9-1-2-10-19(18)31-25/h1-16,24 H,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XIQWOOBWCMRUPK-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 { 32, 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 "430.15420922" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H18N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)C(C3=CC=CC=N3)N4C5=CC=CC=C5N=C(C4=O)C 6=CN=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)C(C3=CC=CC=N3)N4C5=CC=CC=C5N=C(C4=O)C 6=CN=CC=C6" }, { 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 { 871, 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 "430.15420922" } }, count { heavy-atom 33, 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 } } }