PC-Compounds ::= { { id { id cid 59026362 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 25, 19, 26, 23, 29, 27, 30, 28, 31, 7, 10, 11, 16, 9, 15, 20, 12, 17, 13, 20, 14, 16, 15, 18, 21, 22, 32, 24, 33, 19, 34, 23, 35, 24, 36, 23, 37, 38, 27, 39, 40, 28, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, 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, 52, 53, 54, 55 }, conformers { { x { { 97584, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 107552, 10, -4 }, { 2866, 10, -3 }, { 89446, 10, -4 }, { 81331, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 97425, 10, -4 }, { 89561, 10, -4 }, { 94208, 10, -4 }, { 80622, 10, -4 }, { 1008, 10, -2 }, { 80622, 10, -4 }, { 84269, 10, -4 }, { 107233, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 110609, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 113825, 10, -4 }, { 104176, 10, -4 }, { 45981, 10, -4 }, { 10096, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 104335, 10, -4 }, { 2, 10, 0 }, { 8055, 10, -3 }, { 109227, 10, -4 }, { 71962, 10, -4 }, { 103979, 10, -4 }, { 114696, 10, -4 }, { 71962, 10, -4 }, { 119906, 10, -4 }, { 108058, 10, -4 }, { 109611, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 97078, 10, -4 }, { 95525, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 110206, 10, -4 }, { 102341, 10, -4 }, { 98465, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 19378, 10, -4 }, { -23354, 10, -4 }, { -43354, 10, -4 }, { 43886, 10, -4 }, { -28354, 10, -4 }, { -13008, 10, -4 }, { -7266, 10, -4 }, { -43701, 10, -4 }, { -38562, 10, -4 }, { -708, 10, -3 }, { -23008, 10, -4 }, { 2389, 10, -4 }, { -28354, 10, -4 }, { 9909, 10, -4 }, { -38354, 10, -4 }, { 2231, 10, -4 }, { -9028, 10, -4 }, { -23354, 10, -4 }, { -28354, 10, -4 }, { -28146, 10, -4 }, { 796, 10, -3 }, { -43354, 10, -4 }, { -38354, 10, -4 }, { -1509, 10, -4 }, { 26897, 10, -4 }, { -28354, 10, -4 }, { 36366, 10, -4 }, { -23354, 10, -4 }, { -53354, 10, -4 }, { 53354, 10, -4 }, { -23354, 10, -4 }, { 7192, 10, -4 }, { -14899, 10, -4 }, { -17154, 10, -4 }, { -25025, 10, -4 }, { 12622, 10, -4 }, { -49554, 10, -4 }, { -2717, 10, -4 }, { 22063, 10, -4 }, { 2988, 10, -3 }, { -33104, 10, -4 }, { -33104, 10, -4 }, { 412, 10, -2 }, { 33383, 10, -4 }, { -18605, 10, -4 }, { -18605, 10, -4 }, { -53354, 10, -4 }, { -59554, 10, -4 }, { -53354, 10, -4 }, { 55348, 10, -4 }, { 59225, 10, -4 }, { 5136, 10, -3 }, { -17985, 10, -4 }, { -20254, 10, -4 }, { -28724, 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 { 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 17, 18, 19, 21, 22 }, aid2 { 7, 10, 16, 9, 15, 20, 12, 17, 13, 20, 14, 16, 15, 18, 21, 22, 24, 19, 23, 24, 23 } } } } } }, 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 { 544, 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 8 }, { 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 10 }, { 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 '00000371E07BB8000000000000000000000000000001600000003C60 80000000000058B1FE00001E00080000000C0CE19E063EC6F2080400A20334674400920C2021B2 0018982036FC980D66E2C4F1DB96BC2AE6C819CAE807B0D0B30E20400102000A40004080020400 148000000000000000'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-[4-(2-methoxyethoxy)indazo l-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-[4-(2-methoxyethoxy)-1-ind azolyl]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-[4-(2-methoxyethoxy)indazo l-1-yl]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-[4-(2-methoxyethoxy)indazo l-1-yl]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-[4-(2-methoxyethoxy)indazo l-1-yl]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-[4-(2-methoxyethoxy)indazo l-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/C22H24N4O5/c1-27-7-9-30-20-6-4-5-18-16(20)13-24-2 6(18)19-14-23-25-17-12-21(29-3)22(11-15(17)19)31-10-8-28-2/h4-6,11-14H,7-10H2, 1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZVBWSVOKCIGBQG-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 { 21, 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 "424.17466988" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=CC=CC2=C1C=NN2C3=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 "COCCOC1=CC=CC2=C1C=NN2C3=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 { 898, 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 "424.17466988" } }, count { heavy-atom 31, 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 } } }