PC-Compounds ::= { { id { id cid 66574501 }, 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 { cl, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 17, 15, 25, 19, 26, 24, 29, 6, 11, 13, 10, 12, 17, 9, 10, 11, 12, 14, 17, 30, 16, 18, 31, 32, 15, 33, 19, 19, 34, 20, 21, 22, 35, 23, 36, 24, 37, 24, 38, 27, 39, 40, 28, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 83958, 10, -4 }, { 9274, 10, -3 }, { 110479, 10, -4 }, { 3, 10, 0 }, { 6, 10, 0 }, { 65836, 10, -4 }, { 92619, 10, -4 }, { 75298, 10, -4 }, { 83958, 10, -4 }, { 75298, 10, -4 }, { 65836, 10, -4 }, { 92619, 10, -4 }, { 5, 10, 0 }, { 83798, 10, -4 }, { 92778, 10, -4 }, { 101719, 10, -4 }, { 83958, 10, -4 }, { 45, 10, -1 }, { 101799, 10, -4 }, { 35, 10, -1 }, { 5, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 8406, 10, -3 }, { 119119, 10, -4 }, { 84022, 10, -4 }, { 127799, 10, -4 }, { 2, 10, 0 }, { 6391, 10, -3 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 78393, 10, -4 }, { 107052, 10, -4 }, { 319, 10, -2 }, { 562, 10, -2 }, { 238, 10, -2 }, { 481, 10, -2 }, { 7795, 10, -3 }, { 81962, 10, -4 }, { 115116, 10, -4 }, { 123086, 10, -4 }, { 90222, 10, -4 }, { 83998, 10, -4 }, { 77822, 10, -4 }, { 130878, 10, -4 }, { 13318, 10, -3 }, { 12472, 10, -3 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { -28009, 10, -4 }, { 27684, 10, -4 }, { 17442, 10, -4 }, { -4265, 10, -3 }, { -8009, 10, -4 }, { -16056, 10, -4 }, { -13009, 10, -4 }, { -3009, 10, -4 }, { 1991, 10, -4 }, { -13009, 10, -4 }, { 38, 10, -4 }, { -3009, 10, -4 }, { -8009, 10, -4 }, { 12406, 10, -4 }, { 17684, 10, -4 }, { 2059, 10, -4 }, { -18009, 10, -4 }, { -16669, 10, -4 }, { 12475, 10, -4 }, { -16669, 10, -4 }, { -2533, 10, -3 }, { -2533, 10, -3 }, { -3399, 10, -3 }, { -3399, 10, -3 }, { 3265, 10, -3 }, { 12409, 10, -4 }, { 4265, 10, -3 }, { 17375, 10, -4 }, { -4265, 10, -3 }, { 5932, 10, -4 }, { -1903, 10, -4 }, { -5888, 10, -4 }, { 15444, 10, -4 }, { -1102, 10, -4 }, { -113, 10, -2 }, { -2533, 10, -3 }, { -2533, 10, -3 }, { -39359, 10, -4 }, { 33703, 10, -4 }, { 26816, 10, -4 }, { 7675, 10, -4 }, { 7644, 10, -4 }, { 42674, 10, -4 }, { 4885, 10, -3 }, { 42626, 10, -4 }, { 11994, 10, -4 }, { 20455, 10, -4 }, { 22756, 10, -4 }, { -3645, 10, -3 }, { -4265, 10, -3 }, { -4885, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 12, 14, 15, 16, 18, 18, 20, 21, 22, 23 }, aid2 { 6, 11, 10, 12, 17, 9, 10, 11, 12, 14, 17, 16, 15, 19, 19, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 52, 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 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000001600000003C60 80000000000058B1FE00001E02080000000C0EE19E263EC6F2081400A20334674400928C2431B6 2018D8203EFE980D66E2C5F3DB96BC2AE6C819CAE807B0D0F30EA0400102000240004080020400 048000000000000000'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-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[ 3,4-c]quinoline" }, { 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-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[ 3,4-c]quinoline" }, { 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-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[ 3,4-c]quinoline" }, { 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-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[ 3,4-c]quinoline" }, { 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-chloranyl-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazo lo[3,4-c]quinoline" }, { 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-chloro-7,8-diethoxy-2-p-anisyl-pyrazolo[3,4-c]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22ClN3O3/c1-4-28-19-10-16-17-13-26(12-14-6-8- 15(27-3)9-7-14)25-21(17)22(23)24-18(16)11-20(19)29-5-2/h6-11,13H,4-5,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KZLJGZJCMBCJEV-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.1349693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C2C(=C1)C3=CN(N=C3C(=N2)Cl)CC4=CC=C(C=C4)OC)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C2C(=C1)C3=CN(N=C3C(=N2)Cl)CC4=CC=C(C=C4)OC)OCC" }, { 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 { 584, 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 "411.1349693" } }, count { heavy-atom 29, 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 } } }