PC-Compounds ::= { { id { id cid 59026341 }, 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 }, element { o, 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, 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, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 25, 23, 31, 28, 32, 5, 9, 10, 17, 7, 16, 21, 29, 30, 11, 14, 12, 21, 13, 17, 16, 18, 15, 33, 19, 34, 19, 24, 22, 35, 20, 36, 37, 23, 38, 23, 39, 26, 27, 28, 40, 41, 29, 42, 30, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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, 52, 53 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89446, 10, -4 }, { 81331, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 130384, 10, -4 }, { 97425, 10, -4 }, { 89561, 10, -4 }, { 94208, 10, -4 }, { 80622, 10, -4 }, { 1008, 10, -2 }, { 107233, 10, -4 }, { 110609, 10, -4 }, { 80622, 10, -4 }, { 84269, 10, -4 }, { 71962, 10, -4 }, { 113825, 10, -4 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 117201, 10, -4 }, { 45981, 10, -4 }, { 127009, 10, -4 }, { 113984, 10, -4 }, { 3732, 10, -3 }, { 133601, 10, -4 }, { 120576, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 98806, 10, -4 }, { 109227, 10, -4 }, { 8055, 10, -3 }, { 71962, 10, -4 }, { 119906, 10, -4 }, { 103979, 10, -4 }, { 71962, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 129003, 10, -4 }, { 107903, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 139682, 10, -4 }, { 118582, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -12911, 10, -4 }, { -32911, 10, -4 }, { -17911, 10, -4 }, { -2565, 10, -4 }, { 3177, 10, -4 }, { -33258, 10, -4 }, { -28119, 10, -4 }, { 40962, 10, -4 }, { 3364, 10, -4 }, { -12564, 10, -4 }, { 12832, 10, -4 }, { -17911, 10, -4 }, { 20352, 10, -4 }, { 1415, 10, -4 }, { 18403, 10, -4 }, { -27911, 10, -4 }, { 12674, 10, -4 }, { -12911, 10, -4 }, { 8934, 10, -4 }, { -17911, 10, -4 }, { -17703, 10, -4 }, { -32911, 10, -4 }, { -27911, 10, -4 }, { 25923, 10, -4 }, { -17911, 10, -4 }, { 23974, 10, -4 }, { 35391, 10, -4 }, { -12911, 10, -4 }, { 31494, 10, -4 }, { 42911, 10, -4 }, { -42911, 10, -4 }, { -12911, 10, -4 }, { 26223, 10, -4 }, { -4456, 10, -4 }, { 17635, 10, -4 }, { -6711, 10, -4 }, { 7726, 10, -4 }, { -14582, 10, -4 }, { -39111, 10, -4 }, { -22661, 10, -4 }, { -22661, 10, -4 }, { 18103, 10, -4 }, { 366, 10, -2 }, { -8162, 10, -4 }, { -8162, 10, -4 }, { 30285, 10, -4 }, { 48782, 10, -4 }, { -42911, 10, -4 }, { -49111, 10, -4 }, { -42911, 10, -4 }, { -7542, 10, -4 }, { -9811, 10, -4 }, { -1828, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 18, 20, 22, 24, 24, 26, 27 }, aid2 { 5, 9, 17, 7, 16, 21, 29, 30, 11, 14, 12, 21, 13, 17, 16, 18, 15, 19, 19, 22, 20, 23, 23, 26, 27, 29, 30 } } } } } }, 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 { 592, 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 7 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C78 81000000000058B1FE00001E00080000000C0CE19E063EC6F2081400A20334674400928C2031B2 2018D8203EFC980D66E2C4F1DB96BC2AE6C819CAE807B0D0F30EA8400302000240005080060400 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-[5-(4-pyridyl)indazol-1-yl ]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-(5-pyridin-4-yl-1-indazoly l)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-(5-pyridin-4-ylindazol-1-y l)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-(5-pyridin-4-ylindazol-1-y l)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-(5-pyridin-4-ylindazol-1-y l)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-[5-(4-pyridyl)indazol-1-yl ]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/C24H21N5O3/c1-30-9-10-32-24-12-19-20(13-23(24)31- 2)28-26-15-22(19)29-21-4-3-17(11-18(21)14-27-29)16-5-7-25-8-6-16/h3-8,11-15H,9 -10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JBVCASWCEUMPPT-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 { 28, 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 "427.16443955" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)C5=CC=NC=C5)C =N3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)C5=CC=NC=C5)C =N3)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 { 842, 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 "427.16443955" } }, 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 } } }