PC-Compounds ::= { { id { id cid 59026380 }, 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 { o, o, o, 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, 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, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 25, 18, 28, 26, 29, 6, 11, 7, 23, 27, 20, 24, 9, 11, 14, 10, 20, 13, 16, 19, 13, 17, 21, 30, 15, 31, 18, 22, 32, 23, 24, 19, 33, 34, 22, 35, 36, 37, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, 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 { { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 117221, 10, -4 }, { 98622, 10, -4 }, { 12232, 10, -3 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 80622, 10, -4 }, { 97932, 10, -4 }, { 98047, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80728, 10, -4 }, { 106534, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 98622, 10, -4 }, { 89214, 10, -4 }, { 80612, 10, -4 }, { 107464, 10, -4 }, { 115716, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 121182, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 103452, 10, -4 }, { 71962, 10, -4 }, { 75395, 10, -4 }, { 71962, 10, -4 }, { 103979, 10, -4 }, { 89143, 10, -4 }, { 75208, 10, -4 }, { 102809, 10, -4 }, { 117075, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 126875, 10, -4 }, { 123638, 10, -4 }, { 115489, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -10938, 10, -4 }, { -30938, 10, -4 }, { -15938, 10, -4 }, { -31284, 10, -4 }, { 31756, 10, -4 }, { -26146, 10, -4 }, { 23154, 10, -4 }, { -15938, 10, -4 }, { -10591, 10, -4 }, { -592, 10, -4 }, { -25938, 10, -4 }, { 14507, 10, -4 }, { 4508, 10, -4 }, { -10938, 10, -4 }, { -15938, 10, -4 }, { 4308, 10, -4 }, { 19607, 10, -4 }, { -25938, 10, -4 }, { -30938, 10, -4 }, { -1573, 10, -3 }, { 19407, 10, -4 }, { 14307, 10, -4 }, { 29564, 10, -4 }, { 15646, 10, -4 }, { -15938, 10, -4 }, { -10938, 10, -4 }, { 40938, 10, -4 }, { -40938, 10, -4 }, { -10938, 10, -4 }, { 147, 10, -3 }, { -4738, 10, -4 }, { 1146, 10, -4 }, { -37138, 10, -4 }, { -12609, 10, -4 }, { 25606, 10, -4 }, { 17345, 10, -4 }, { 33659, 10, -4 }, { 9596, 10, -4 }, { -20687, 10, -4 }, { -20687, 10, -4 }, { -6188, 10, -4 }, { -6188, 10, -4 }, { 38482, 10, -4 }, { 4663, 10, -3 }, { 43394, 10, -4 }, { -40938, 10, -4 }, { -47138, 10, -4 }, { -40938, 10, -4 }, { -5568, 10, -4 }, { -7838, 10, -4 }, { -16307, 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 }, aid1 { 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 16, 17, 17, 18, 21 }, aid2 { 6, 11, 7, 23, 20, 24, 9, 11, 14, 20, 13, 16, 19, 13, 21, 15, 18, 22, 23, 24, 19, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 51, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 80000000000000B1FC00001E00080000000C0CE19E063EC6F2080400A20334674400920C0031A2 0018D8203EEC980D26A2C4F1DB86BC2AE6C8194AE807B0D0F10EA0400302000240004080060400 048000000000000000'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 "7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)p henyl]cinnoline" }, { 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-6-(2-methoxyethoxy)-4-[3-(1-methyl-4-pyrazolyl)p henyl]cinnoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)p henyl]cinnoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)p henyl]cinnoline" }, { 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-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)p henyl]cinnoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)p henyl]cinnoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N4O3/c1-26-14-17(12-24-26)15-5-4-6-16(9-15) 19-13-23-25-20-11-21(28-3)22(10-18(19)20)29-8-7-27-2/h4-6,9-14H,7-8H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DROTVNQEUMSQMM-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 { 25, 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 "390.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C=N1)C2=CC(=CC=C2)C3=CN=NC4=CC(=C(C=C43)OCCOC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C=N1)C2=CC(=CC=C2)C3=CN=NC4=CC(=C(C=C43)OCCOC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 713, 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 "390.16919058" } }, 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 } } }