PC-Compounds ::= { { id { id cid 3835198 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 20, 19, 21, 4, 5, 22, 9, 6, 7, 8, 9, 10, 11, 12, 13, 23, 14, 24, 15, 25, 16, 26, 17, 27, 18, 28, 18, 29, 19, 30, 19, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 33987, 10, -4 }, { 80119, 10, -4 }, { 25896, 10, -4 }, { 28987, 10, -4 }, { 33987, 10, -4 }, { 42077, 10, -4 }, { 33987, 10, -4 }, { 51588, 10, -4 }, { 38987, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 59019, 10, -4 }, { 53667, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 6853, 10, -3 }, { 63177, 10, -4 }, { 33987, 10, -4 }, { 70609, 10, -4 }, { 25326, 10, -4 }, { 87551, 10, -4 }, { 2, 10, 0 }, { 42631, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 5773, 10, -3 }, { 49059, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 73137, 10, -4 }, { 64466, 10, -4 }, { 22226, 10, -4 }, { 19957, 10, -4 }, { 28426, 10, -4 }, { 91699, 10, -4 }, { 92158, 10, -4 }, { 83402, 10, -4 } }, y { { -25194, 10, -4 }, { 8323, 10, -4 }, { 20684, 10, -4 }, { 30194, 10, -4 }, { 14806, 10, -4 }, { 20684, 10, -4 }, { 4806, 10, -4 }, { 17594, 10, -4 }, { 30194, 10, -4 }, { -194, 10, -4 }, { -194, 10, -4 }, { 24285, 10, -4 }, { 7812, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { 21195, 10, -4 }, { 4722, 10, -4 }, { -15194, 10, -4 }, { 11413, 10, -4 }, { -30194, 10, -4 }, { 15014, 10, -4 }, { 18768, 10, -4 }, { 3521, 10, -3 }, { 2906, 10, -4 }, { 2906, 10, -4 }, { 30349, 10, -4 }, { 3663, 10, -4 }, { -13294, 10, -4 }, { -13294, 10, -4 }, { 25343, 10, -4 }, { -1343, 10, -4 }, { -24825, 10, -4 }, { -33294, 10, -4 }, { -35564, 10, -4 }, { 10407, 10, -4 }, { 19163, 10, -4 }, { 19622, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 6, 7, 7, 8, 8, 10, 11, 12, 13, 14, 15, 16, 17 }, aid2 { 4, 5, 9, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19 } } } } } }, 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 { 31, 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 "2021.10.14" }, value ival 3 }, { 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 1 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 0000000000000001D000001E00180000000C0CC19E063E8690630400A20334674000920C0020A0 0018B920264C980C26A284F1DB80B42064C81108E80790D0F10EA0000000000000004000000000 000000000000000000'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 "4,5-bis(4-methoxyphenyl)-1H-pyrazole" }, { 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 "4,5-bis(4-methoxyphenyl)-1H-pyrazole" }, { 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 "4,5-bis(4-methoxyphenyl)-1H-pyrazole" }, { 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 "4,5-bis(4-methoxyphenyl)-1H-pyrazole" }, { 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 "4,5-bis(4-methoxyphenyl)-1H-pyrazole" }, { 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 "4,5-bis(4-methoxyphenyl)-1H-pyrazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N2O2/c1-20-14-7-3-12(4-8-14)16-11-18-19-17( 16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPWXLVNCHJUDST-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 { 34, 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 "280.121177757" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "280.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(NN=C2)C3=CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(NN=C2)C3=CC=C(C=C3)OC" }, { 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 { 471, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "280.121177757" } }, count { heavy-atom 21, 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 } } }