PC-Compounds ::= { { id { id cid 53245544 }, 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 }, element { 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, c, c, c, h, h, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 29, 5, 9, 10, 4, 8, 11, 6, 12, 8, 13, 8, 9, 11, 30, 14, 31, 32, 15, 16, 33, 17, 34, 18, 19, 20, 21, 17, 35, 25, 36, 26, 37, 23, 38, 24, 39, 23, 24, 28, 40, 41, 27, 42, 27, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 80641, 10, -4 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 62781, 10, -4 }, { 54121, 10, -4 }, { 4546, 10, -3 }, { 4546, 10, -3 }, { 54121, 10, -4 }, { 71441, 10, -4 }, { 35998, 10, -4 }, { 71881, 10, -4 }, { 5396, 10, -3 }, { 71441, 10, -4 }, { 32892, 10, -4 }, { 71961, 10, -4 }, { 62941, 10, -4 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 71441, 10, -4 }, { 23572, 10, -4 }, { 80679, 10, -4 }, { 54121, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 62917, 10, -4 }, { 57412, 10, -4 }, { 85471, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 57412, 10, -4 }, { 85471, 10, -4 }, { 71441, 10, -4 }, { 17679, 10, -4 }, { 21646, 10, -4 }, { 29465, 10, -4 }, { 86879, 10, -4 }, { 80703, 10, -4 }, { 74479, 10, -4 } }, y { { 3076, 10, -3 }, { 309, 10, -4 }, { 13356, 10, -4 }, { 5309, 10, -4 }, { 10309, 10, -4 }, { 15309, 10, -4 }, { 309, 10, -4 }, { 10309, 10, -4 }, { -4691, 10, -4 }, { -4691, 10, -4 }, { -2739, 10, -4 }, { 15377, 10, -4 }, { 25724, 10, -4 }, { -14691, 10, -4 }, { -12244, 10, -4 }, { 25793, 10, -4 }, { 31001, 10, -4 }, { -19691, 10, -4 }, { -19691, 10, -4 }, { -14306, 10, -4 }, { -19687, 10, -4 }, { -31254, 10, -4 }, { -23811, 10, -4 }, { -29192, 10, -4 }, { -29691, 10, -4 }, { -29691, 10, -4 }, { -34691, 10, -4 }, { -4076, 10, -3 }, { 4076, 10, -3 }, { -10891, 10, -4 }, { -5768, 10, -4 }, { 1135, 10, -4 }, { 12215, 10, -4 }, { 28761, 10, -4 }, { 37201, 10, -4 }, { -16591, 10, -4 }, { -16591, 10, -4 }, { -9691, 10, -4 }, { -18408, 10, -4 }, { -2509, 10, -3 }, { -33807, 10, -4 }, { -32791, 10, -4 }, { -32791, 10, -4 }, { -40891, 10, -4 }, { -38833, 10, -4 }, { -46653, 10, -4 }, { -42686, 10, -4 }, { 40736, 10, -4 }, { 4696, 10, -3 }, { 40783, 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, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 12, 13, 14, 14, 15, 15, 16, 18, 19, 20, 21, 22, 22, 25, 26 }, aid2 { 5, 9, 4, 8, 11, 6, 12, 8, 13, 9, 11, 16, 17, 18, 19, 20, 21, 17, 25, 26, 23, 24, 23, 24, 27, 27 } } } } } }, 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 { 528, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371E07B20000000000000000000000000000001600000003C60 C1000000000058B1D400001E00080000000C0CC19E063EC6F30C1400A20334674400928C203122 2018D8203E6C980C26E2C4F1DB84B42866C819C8E80790D0E30E6000000200020000C000000400 040000000000000000'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 "5-benzyl-7-methoxy-3-(p-tolyl)pyrazolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-methoxy-3-(4-methylphenyl)-5-(phenylmethyl)pyrazolo[4,3- c]quinoline" }, { 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 "5-benzyl-7-methoxy-3-(4-methylphenyl)pyrazolo[4,3-c]quinol ine" }, { 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 "5-benzyl-7-methoxy-3-(4-methylphenyl)pyrazolo[4,3-c]quinol ine" }, { 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 "7-methoxy-3-(4-methylphenyl)-5-(phenylmethyl)pyrazolo[4,3- c]quinoline" }, { 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 "5-benzyl-7-methoxy-3-(p-tolyl)pyrazolo[4,3-c]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H21N3O/c1-17-8-10-19(11-9-17)24-22-16-28(15-18 -6-4-3-5-7-18)23-14-20(29-2)12-13-21(23)25(22)27-26-24/h3-14,16H,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UPHYJSHCOFKVRT-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 { 45, 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 "379.168462302" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H21N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=C3C=CC(=C4)OC)CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=C3C=CC(=C4)OC)CC5=CC=CC=C5" }, { 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 { 399, 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 "379.168462302" } }, 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 } } }