PC-Compounds ::= { { id { id cid 53337405 }, 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 }, element { 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, h, 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, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 18, 24, 20, 25, 4, 6, 26, 9, 11, 12, 7, 8, 9, 12, 11, 13, 10, 14, 17, 16, 27, 18, 28, 15, 29, 19, 22, 20, 30, 21, 31, 20, 21, 23, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 72687, 10, -4 }, { 90426, 10, -4 }, { 45783, 10, -4 }, { 39947, 10, -4 }, { 72566, 10, -4 }, { 55246, 10, -4 }, { 55246, 10, -4 }, { 63906, 10, -4 }, { 45783, 10, -4 }, { 42677, 10, -4 }, { 72566, 10, -4 }, { 63906, 10, -4 }, { 63745, 10, -4 }, { 32892, 10, -4 }, { 29785, 10, -4 }, { 81666, 10, -4 }, { 49355, 10, -4 }, { 72726, 10, -4 }, { 36464, 10, -4 }, { 81746, 10, -4 }, { 46249, 10, -4 }, { 2, 10, 0 }, { 33357, 10, -4 }, { 64008, 10, -4 }, { 99067, 10, -4 }, { 43857, 10, -4 }, { 63906, 10, -4 }, { 5834, 10, -3 }, { 28751, 10, -4 }, { 86999, 10, -4 }, { 55422, 10, -4 }, { 50389, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 27464, 10, -4 }, { 31431, 10, -4 }, { 3925, 10, -3 }, { 67087, 10, -4 }, { 58626, 10, -4 }, { 60928, 10, -4 }, { 95946, 10, -4 }, { 104424, 10, -4 }, { 102187, 10, -4 } }, y { { 38397, 10, -4 }, { 28156, 10, -4 }, { 10752, 10, -4 }, { 2705, 10, -4 }, { -2295, 10, -4 }, { 7705, 10, -4 }, { -2295, 10, -4 }, { 12704, 10, -4 }, { -5343, 10, -4 }, { -14848, 10, -4 }, { 7705, 10, -4 }, { -7295, 10, -4 }, { 2312, 10, -3 }, { -1691, 10, -3 }, { -26415, 10, -4 }, { 12773, 10, -4 }, { -22291, 10, -4 }, { 28397, 10, -4 }, { -33858, 10, -4 }, { 23189, 10, -4 }, { -31796, 10, -4 }, { -28478, 10, -4 }, { -43364, 10, -4 }, { 43364, 10, -4 }, { 23122, 10, -4 }, { 16645, 10, -4 }, { -13496, 10, -4 }, { 26157, 10, -4 }, { -12296, 10, -4 }, { 9611, 10, -4 }, { -21012, 10, -4 }, { -36411, 10, -4 }, { -22411, 10, -4 }, { -29756, 10, -4 }, { -34544, 10, -4 }, { -41438, 10, -4 }, { -49257, 10, -4 }, { -4529, 10, -3 }, { 48745, 10, -4 }, { 46443, 10, -4 }, { 37982, 10, -4 }, { 17765, 10, -4 }, { 20002, 10, -4 }, { 2848, 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 { 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 4, 6, 9, 11, 12, 7, 8, 9, 12, 11, 13, 14, 17, 16, 18, 15, 19, 20, 21, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 462, 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 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 3 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 80000000000058B1FE00001E00180000000C0CC19E063EC6F26B1400A20334674400928C203122 2018F9203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30EE040030200124000C080060400 248000000000000000'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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]qui noline" }, { 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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]qui noline" }, { 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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-1H-pyrazolo[4, 3-c]quinoline" }, { 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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]qui noline" }, { 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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]qui noline" }, { 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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-1H-pyrazolo[4,3-c]qui noline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19N3O2/c1-11-5-6-13(7-12(11)2)19-15-10-21-16- 9-18(25-4)17(24-3)8-14(16)20(15)23-22-19/h5-10H,1-4H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHGQVRRZSPCHJT-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 { 42, 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 "333.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC(=C(C=C43)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC(=C(C=C43)OC)OC)C" }, { 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 { 6, 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 "333.147726857" } }, count { heavy-atom 25, 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 } } }