PC-Compounds ::= { { id { id cid 70687764 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 18, 4, 10, 16, 8, 17, 14, 6, 7, 11, 8, 9, 10, 14, 12, 15, 30, 31, 17, 32, 13, 33, 15, 34, 35, 20, 21, 36, 19, 37, 38, 24, 25, 22, 39, 23, 40, 26, 41, 26, 42, 27, 43, 28, 44, 45, 29, 46, 29, 47, 48 }, order { single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 45923, 10, -4 }, { 76224, 10, -4 }, { 81224, 10, -4 }, { 86224, 10, -4 }, { 81224, 10, -4 }, { 72564, 10, -4 }, { 81224, 10, -4 }, { 72564, 10, -4 }, { 63624, 10, -4 }, { 73134, 10, -4 }, { 89884, 10, -4 }, { 63624, 10, -4 }, { 54564, 10, -4 }, { 89314, 10, -4 }, { 54564, 10, -4 }, { 70346, 10, -4 }, { 89884, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 74414, 10, -4 }, { 60401, 10, -4 }, { 68536, 10, -4 }, { 54523, 10, -4 }, { 28641, 10, -4 }, { 37359, 10, -4 }, { 5859, 10, -3 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 20038, 10, -4 }, { 63696, 10, -4 }, { 67237, 10, -4 }, { 95254, 10, -4 }, { 63696, 10, -4 }, { 95211, 10, -4 }, { 49206, 10, -4 }, { 95254, 10, -4 }, { 48104, 10, -4 }, { 52063, 10, -4 }, { 8058, 10, -3 }, { 57879, 10, -4 }, { 71057, 10, -4 }, { 48357, 10, -4 }, { 28617, 10, -4 }, { 4274, 10, -3 }, { 54946, 10, -4 }, { 14619, 10, -4 }, { 28742, 10, -4 }, { 14681, 10, -4 } }, y { { -2044, 10, -3 }, { 2519, 10, -3 }, { -20198, 10, -4 }, { 2519, 10, -3 }, { -198, 10, -4 }, { -5198, 10, -4 }, { 9802, 10, -4 }, { -15198, 10, -4 }, { 149, 10, -4 }, { 1568, 10, -3 }, { -5198, 10, -4 }, { -20545, 10, -4 }, { -15406, 10, -4 }, { 1568, 10, -3 }, { -499, 10, -3 }, { 3328, 10, -3 }, { -15198, 10, -4 }, { -3044, 10, -3 }, { -35473, 10, -4 }, { 42416, 10, -4 }, { 32235, 10, -4 }, { 50506, 10, -4 }, { 40325, 10, -4 }, { -30506, 10, -4 }, { -45473, 10, -4 }, { 49461, 10, -4 }, { -3554, 10, -3 }, { -50506, 10, -4 }, { -4554, 10, -3 }, { 6348, 10, -4 }, { 13764, 10, -4 }, { -2098, 10, -4 }, { -26744, 10, -4 }, { 13764, 10, -4 }, { -1869, 10, -4 }, { -18298, 10, -4 }, { -36257, 10, -4 }, { -29339, 10, -4 }, { 43064, 10, -4 }, { 26571, 10, -4 }, { 5617, 10, -3 }, { 39677, 10, -4 }, { -24306, 10, -4 }, { -48552, 10, -4 }, { 54477, 10, -4 }, { -3246, 10, -3 }, { -56706, 10, -4 }, { -4866, 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, aromatic }, aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 11, 12, 13, 16, 16, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 4, 10, 8, 17, 14, 6, 11, 8, 9, 10, 14, 12, 15, 17, 13, 15, 20, 21, 24, 25, 22, 23, 26, 26, 27, 28, 29, 29 } } } } } }, 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 { 502, 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 3 }, { 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 '00000371E07B20000000000000000000000000000001600000003C60 C1000000000000B1FC00001E00080000000C0CE19E063CC6F2081400A20334674400928C2031A2 2018D8203E6C980C26E2C4F1DB86BC28E6C819C8E80790D0F30EA0000002000200004000000400 040000000000000000'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 "7-benzyloxy-4-(1-phenylpyrazol-4-yl)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 "7-phenylmethoxy-4-(1-phenyl-4-pyrazolyl)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 "7-phenylmethoxy-4-(1-phenylpyrazol-4-yl)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 "7-phenylmethoxy-4-(1-phenylpyrazol-4-yl)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 "7-phenylmethoxy-4-(1-phenylpyrazol-4-yl)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 "7-benzoxy-4-(1-phenylpyrazol-4-yl)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/C25H19N3O/c1-3-7-19(8-4-1)18-29-22-11-12-24-23(13 -14-26-25(24)15-22)20-16-27-28(17-20)21-9-5-2-6-10-21/h1-17H,18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ULOSWQLZXFWNJV-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 { 53, 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 "377.152812238" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H19N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)COC2=CC3=NC=CC(=C3C=C2)C4=CN(N=C4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)COC2=CC3=NC=CC(=C3C=C2)C4=CN(N=C4)C5=CC=CC=C5" }, { 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 { 399, 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 "377.152812238" } }, 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 } } }