PC-Compounds ::= { { id { id cid 59026350 }, 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 }, element { 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, 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, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 18, 24, 19, 25, 23, 30, 27, 34, 6, 9, 10, 17, 8, 13, 21, 12, 14, 11, 21, 13, 15, 16, 17, 22, 20, 35, 19, 36, 18, 37, 38, 20, 23, 39, 40, 23, 41, 26, 42, 43, 27, 44, 45, 28, 29, 46, 47, 31, 48, 32, 49, 50, 51, 52, 33, 53, 33, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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, 56, 57, 58 }, conformers { { x { { 117201, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89446, 10, -4 }, { 81331, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 97425, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 94208, 10, -4 }, { 80622, 10, -4 }, { 107233, 10, -4 }, { 71962, 10, -4 }, { 1008, 10, -2 }, { 84269, 10, -4 }, { 110609, 10, -4 }, { 63301, 10, -4 }, { 113825, 10, -4 }, { 98622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 127009, 10, -4 }, { 45981, 10, -4 }, { 133601, 10, -4 }, { 3732, 10, -3 }, { 143409, 10, -4 }, { 130384, 10, -4 }, { 54641, 10, -4 }, { 150001, 10, -4 }, { 136976, 10, -4 }, { 146785, 10, -4 }, { 2, 10, 0 }, { 109227, 10, -4 }, { 71962, 10, -4 }, { 98806, 10, -4 }, { 8055, 10, -3 }, { 119906, 10, -4 }, { 103979, 10, -4 }, { 71962, 10, -4 }, { 124763, 10, -4 }, { 13231, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 145403, 10, -4 }, { 124303, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 156082, 10, -4 }, { 134982, 10, -4 }, { 150872, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 23137, 10, -4 }, { -15697, 10, -4 }, { -35697, 10, -4 }, { -20697, 10, -4 }, { -5351, 10, -4 }, { 392, 10, -4 }, { -36043, 10, -4 }, { -30905, 10, -4 }, { 578, 10, -4 }, { -1535, 10, -3 }, { -20697, 10, -4 }, { 10047, 10, -4 }, { -30697, 10, -4 }, { -1371, 10, -4 }, { -15697, 10, -4 }, { 17566, 10, -4 }, { 9889, 10, -4 }, { 15618, 10, -4 }, { -20697, 10, -4 }, { 6149, 10, -4 }, { -20488, 10, -4 }, { -35697, 10, -4 }, { -30697, 10, -4 }, { 21188, 10, -4 }, { -20697, 10, -4 }, { 28708, 10, -4 }, { -15697, 10, -4 }, { 26759, 10, -4 }, { 38177, 10, -4 }, { -45697, 10, -4 }, { 34279, 10, -4 }, { 45697, 10, -4 }, { 43748, 10, -4 }, { -15697, 10, -4 }, { -7241, 10, -4 }, { -9497, 10, -4 }, { 23437, 10, -4 }, { 14849, 10, -4 }, { 4941, 10, -4 }, { -17368, 10, -4 }, { -41897, 10, -4 }, { 1541, 10, -3 }, { 17973, 10, -4 }, { -25446, 10, -4 }, { -25446, 10, -4 }, { -10947, 10, -4 }, { -10947, 10, -4 }, { 20889, 10, -4 }, { 39385, 10, -4 }, { -45697, 10, -4 }, { -51897, 10, -4 }, { -45697, 10, -4 }, { 33071, 10, -4 }, { 51567, 10, -4 }, { 4841, 10, -3 }, { -10327, 10, -4 }, { -12597, 10, -4 }, { -21066, 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, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 18, 19, 22, 26, 26, 28, 29, 31, 32 }, aid2 { 6, 9, 17, 8, 13, 21, 12, 14, 11, 21, 13, 15, 16, 17, 22, 20, 19, 18, 20, 23, 23, 28, 29, 31, 32, 33, 33 } } } } } }, 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 { 622, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 9 }, { 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 '00000371E07BB8000000000000000000000000000001600000003C60 C1000000000058B1FE00001E00080000000C0CE19E063EC6F2080400A20334674400920C2021B2 0018982036FC980D66E2C4F1DB96BC2AE6C819CAE807B0D0B30E20400102000240004080020400 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 "4-(5-benzyloxyindazol-1-yl)-7-methoxy-6-(2-methoxyethoxy)c innoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxy-1-indazol yl)cinnoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxyindazol-1- yl)cinnoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxyindazol-1- yl)cinnoline" }, { 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 "7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxyindazol-1- yl)cinnoline" }, { 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 "4-(5-benzoxyindazol-1-yl)-7-methoxy-6-(2-methoxyethoxy)cin noline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H24N4O4/c1-31-10-11-33-26-13-21-22(14-25(26)32 -2)29-27-16-24(21)30-23-9-8-20(12-19(23)15-28-30)34-17-18-6-4-3-5-7-18/h3-9,12 -16H,10-11,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BSSLQVQZIWKCHF-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 { 38, 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 "456.17975526" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H24N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)OCC5=CC=CC=C5 )C=N3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)OCC5=CC=CC=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 "2021.10.14" }, value fval { 805, 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 "456.17975526" } }, count { heavy-atom 34, 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 } } }