PC-Compounds ::= { { id { id cid 56592259 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, n, 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, c, c, h, h, h, h, h, h, h, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 29, 31, 30, 32, 8, 9, 12, 10, 11, 13, 6, 22, 27, 18, 24, 25, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 16, 41, 42, 14, 15, 20, 43, 21, 44, 45, 46, 47, 18, 20, 21, 19, 22, 23, 48, 49, 25, 24, 26, 28, 50, 29, 51, 52, 53, 54, 30, 55, 30, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 78435, 10, -4 }, { 96174, 10, -4 }, { 32892, 10, -4 }, { 39105, 10, -4 }, { 51531, 10, -4 }, { 45695, 10, -4 }, { 78314, 10, -4 }, { 26213, 10, -4 }, { 42677, 10, -4 }, { 2932, 10, -3 }, { 45783, 10, -4 }, { 29785, 10, -4 }, { 42212, 10, -4 }, { 51997, 10, -4 }, { 35533, 10, -4 }, { 2, 10, 0 }, { 48425, 10, -4 }, { 51531, 10, -4 }, { 60994, 10, -4 }, { 55103, 10, -4 }, { 3864, 10, -3 }, { 60994, 10, -4 }, { 69654, 10, -4 }, { 78314, 10, -4 }, { 69654, 10, -4 }, { 69493, 10, -4 }, { 48425, 10, -4 }, { 87414, 10, -4 }, { 78474, 10, -4 }, { 87494, 10, -4 }, { 87076, 10, -4 }, { 104815, 10, -4 }, { 22388, 10, -4 }, { 20744, 10, -4 }, { 48815, 10, -4 }, { 42882, 10, -4 }, { 23182, 10, -4 }, { 29114, 10, -4 }, { 49609, 10, -4 }, { 51253, 10, -4 }, { 35923, 10, -4 }, { 29991, 10, -4 }, { 56137, 10, -4 }, { 29466, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 }, { 6117, 10, -3 }, { 34499, 10, -4 }, { 69654, 10, -4 }, { 64088, 10, -4 }, { 42532, 10, -4 }, { 46499, 10, -4 }, { 54318, 10, -4 }, { 92747, 10, -4 }, { 90197, 10, -4 }, { 92433, 10, -4 }, { 83955, 10, -4 }, { 101694, 10, -4 }, { 110172, 10, -4 }, { 107935, 10, -4 } }, y { { 6146, 10, -4 }, { -4096, 10, -4 }, { 35532, 10, -4 }, { 16521, 10, -4 }, { -37594, 10, -4 }, { -29547, 10, -4 }, { -34547, 10, -4 }, { 28089, 10, -4 }, { 3347, 10, -3 }, { 18584, 10, -4 }, { 23965, 10, -4 }, { 45037, 10, -4 }, { 7016, 10, -4 }, { 4954, 10, -4 }, { -427, 10, -4 }, { 47099, 10, -4 }, { -11994, 10, -4 }, { -21499, 10, -4 }, { -24547, 10, -4 }, { -4551, 10, -4 }, { -9932, 10, -4 }, { -34547, 10, -4 }, { -19547, 10, -4 }, { -24547, 10, -4 }, { -39547, 10, -4 }, { -9132, 10, -4 }, { -47099, 10, -4 }, { -19478, 10, -4 }, { -3854, 10, -4 }, { -9062, 10, -4 }, { 11179, 10, -4 }, { -9129, 10, -4 }, { 32968, 10, -4 }, { 25169, 10, -4 }, { 34343, 10, -4 }, { 39666, 10, -4 }, { 1771, 10, -3 }, { 12387, 10, -4 }, { 19085, 10, -4 }, { 26885, 10, -4 }, { 4591, 10, -3 }, { 51234, 10, -4 }, { 9569, 10, -4 }, { 852, 10, -4 }, { 53166, 10, -4 }, { 48378, 10, -4 }, { 41032, 10, -4 }, { -583, 10, -3 }, { -14547, 10, -4 }, { -45747, 10, -4 }, { -6094, 10, -4 }, { -45173, 10, -4 }, { -52992, 10, -4 }, { -49025, 10, -4 }, { -2264, 10, -3 }, { 5822, 10, -4 }, { 143, 10, -2 }, { 16536, 10, -4 }, { -14486, 10, -4 }, { -1225, 10, -3 }, { -3772, 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 }, aid1 { 5, 5, 6, 7, 7, 13, 13, 14, 15, 17, 17, 18, 19, 19, 22, 23, 23, 24, 26, 28, 29 }, aid2 { 6, 22, 18, 24, 25, 14, 15, 20, 21, 20, 21, 19, 22, 23, 25, 24, 26, 28, 29, 30, 30 } } } } } }, 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 { 607, 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 6 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C78 81000000000058B1FE00001E00080000000C0CC19E063EC6F3081400A20334674400928C2431B2 2018D8203EFC980D66E2C4F1DB94B42A66C819CAE807B0D0F30EA8400102000240005080020400 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 "1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-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 "1-[4-(4-ethyl-1-piperazinyl)phenyl]-7,8-dimethoxy-3-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 "1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-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 "1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-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 "1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-methyl -pyrazolo[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 "1-[4-(4-ethylpiperazino)phenyl]-7,8-dimethoxy-3-methyl-pyr azolo[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/C25H29N5O2/c1-5-29-10-12-30(13-11-29)18-8-6-17(7- 9-18)25-24-19-14-22(31-3)23(32-4)15-20(19)26-16-21(24)28(2)27-25/h6-9,14-16H,5 ,10-13H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GDBPBUTUEIIINY-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 { 37, 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 "431.23212518" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=CC=C(C=C2)C3=NN(C4=C3C5=CC(=C(C=C5N=C4)OC)O C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=CC=C(C=C2)C3=NN(C4=C3C5=CC(=C(C=C5N=C4)OC)O C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 556, 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 "431.23212518" } }, count { heavy-atom 32, 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 } } }