PC-Compounds ::= { { id { id cid 6419753 }, 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 }, 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, 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, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 19, 14, 20, 30, 10, 11, 31, 8, 11, 18, 28, 30, 47, 48, 9, 10, 13, 15, 18, 16, 13, 14, 32, 17, 17, 33, 21, 22, 34, 23, 20, 35, 36, 37, 38, 24, 39, 25, 40, 27, 41, 26, 42, 26, 43, 30, 29, 44, 29, 45, 46 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 91962, 10, -4 }, { 91962, 10, -4 }, { 2, 10, 0 }, { 41215, 10, -4 }, { 55996, 10, -4 }, { 53258, 10, -4 }, { 35823, 10, -4 }, { 57041, 10, -4 }, { 65702, 10, -4 }, { 47906, 10, -4 }, { 46215, 10, -4 }, { 83022, 10, -4 }, { 74362, 10, -4 }, { 83022, 10, -4 }, { 65702, 10, -4 }, { 42147, 10, -4 }, { 74362, 10, -4 }, { 45827, 10, -4 }, { 101022, 10, -4 }, { 101022, 10, -4 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 36316, 10, -4 }, { 43958, 10, -4 }, { 28135, 10, -4 }, { 34013, 10, -4 }, { 34237, 10, -4 }, { 51179, 10, -4 }, { 41669, 10, -4 }, { 29945, 10, -4 }, { 35049, 10, -4 }, { 74362, 10, -4 }, { 60332, 10, -4 }, { 74362, 10, -4 }, { 103113, 10, -4 }, { 107131, 10, -4 }, { 107131, 10, -4 }, { 103113, 10, -4 }, { 54191, 10, -4 }, { 28558, 10, -4 }, { 31709, 10, -4 }, { 47602, 10, -4 }, { 21969, 10, -4 }, { 28341, 10, -4 }, { 55787, 10, -4 }, { 4038, 10, -3 }, { 33301, 10, -4 }, { 41989, 10, -4 } }, y { { 14108, 10, -4 }, { 34801, 10, -4 }, { -35157, 10, -4 }, { 1109, 10, -3 }, { 4509, 10, -4 }, { 34994, 10, -4 }, { -42202, 10, -4 }, { 14454, 10, -4 }, { 19454, 10, -4 }, { 18522, 10, -4 }, { 243, 10, -3 }, { 19454, 10, -4 }, { 14454, 10, -4 }, { 29454, 10, -4 }, { 29454, 10, -4 }, { -6706, 10, -4 }, { 34454, 10, -4 }, { 28303, 10, -4 }, { 19246, 10, -4 }, { 29662, 10, -4 }, { -14796, 10, -4 }, { -7751, 10, -4 }, { 31393, 10, -4 }, { -23931, 10, -4 }, { -16886, 10, -4 }, { -24976, 10, -4 }, { 41175, 10, -4 }, { 44776, 10, -4 }, { 47866, 10, -4 }, { -34112, 10, -4 }, { 11738, 10, -4 }, { 8254, 10, -4 }, { 32554, 10, -4 }, { 40654, 10, -4 }, { 13409, 10, -4 }, { 20307, 10, -4 }, { 28602, 10, -4 }, { 35499, 10, -4 }, { -14148, 10, -4 }, { -2735, 10, -4 }, { 27245, 10, -4 }, { -28947, 10, -4 }, { -17534, 10, -4 }, { 43091, 10, -4 }, { 48924, 10, -4 }, { 53931, 10, -4 }, { -47866, 10, -4 }, { -41554, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 8, 9, 9, 12, 12, 14, 15, 16, 16, 18, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 10, 11, 8, 11, 18, 28, 10, 13, 15, 13, 14, 17, 17, 21, 22, 23, 24, 25, 27, 26, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 597, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C68 8100000000000091F400001E00100000000C0CE19F063D9696C99400A8033777740082882DB532 A009D9213EFCD88D6EF2C4FD9B96392AECC013CAE9A7B8D8F38E6000010000004000C000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridyl)-1H-i midazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H -imidazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H- imidazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H- imidazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridyl)-1H-i midazol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H18N4O3/c24-22(28)14-4-6-15(7-5-14)23-26-20(21 (27-23)17-3-1-2-10-25-17)16-8-9-18-19(13-16)30-12-11-29-18/h1-10,13H,11-12H2,( H2,24,28)(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DPDZHVCKYBCJHW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC =CC=N5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC =CC=N5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.13789045" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }