PC-Compound ::= { id { id cid 58751755 }, 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, 59 }, element { o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 18, 25, 33, 27, 34, 5, 8, 10, 7, 19, 31, 9, 11, 11, 13, 12, 35, 36, 15, 16, 37, 23, 24, 38, 39, 40, 18, 19, 22, 20, 41, 21, 42, 20, 21, 28, 26, 43, 44, 25, 45, 29, 46, 30, 47, 27, 27, 48, 31, 49, 32, 50, 32, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89212, 10, -4 }, { 98394, 10, -4 }, { 5492, 10, -3 }, { 104999, 10, -4 }, { 90142, 10, -4 }, { 114955, 10, -4 }, { 8061, 10, -3 }, { 99899, 10, -4 }, { 120739, 10, -4 }, { 82634, 10, -4 }, { 45981, 10, -4 }, { 71893, 10, -4 }, { 80726, 10, -4 }, { 63406, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 63291, 10, -4 }, { 72124, 10, -4 }, { 3732, 10, -3 }, { 130696, 10, -4 }, { 116567, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 13648, 10, -3 }, { 122351, 10, -4 }, { 63981, 10, -4 }, { 132307, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 120559, 10, -4 }, { 113316, 10, -4 }, { 102355, 10, -4 }, { 78539, 10, -4 }, { 77979, 10, -4 }, { 86729, 10, -4 }, { 71821, 10, -4 }, { 86131, 10, -4 }, { 57886, 10, -4 }, { 72196, 10, -4 }, { 3732, 10, -3 }, { 133283, 10, -4 }, { 110393, 10, -4 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 142653, 10, -4 }, { 119763, 10, -4 }, { 69338, 10, -4 }, { 135893, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 4036, 10, -4 }, { 14382, 10, -4 }, { 34382, 10, -4 }, { -16363, 10, -4 }, { -12401, 10, -4 }, { 34729, 10, -4 }, { -1991, 10, -3 }, { -26319, 10, -4 }, { -18979, 10, -4 }, { -11263, 10, -4 }, { -28512, 10, -4 }, { -27137, 10, -4 }, { -32924, 10, -4 }, { 19382, 10, -4 }, { -16162, 10, -4 }, { -1264, 10, -4 }, { -1063, 10, -4 }, { 14036, 10, -4 }, { 29382, 10, -4 }, { -11063, 10, -4 }, { 3836, 10, -4 }, { 14382, 10, -4 }, { -26207, 10, -4 }, { -36225, 10, -4 }, { 19382, 10, -4 }, { 34382, 10, -4 }, { 29382, 10, -4 }, { 19174, 10, -4 }, { -34364, 10, -4 }, { -44382, 10, -4 }, { 29591, 10, -4 }, { -43452, 10, -4 }, { 4382, 10, -4 }, { 44382, 10, -4 }, { -16326, 10, -4 }, { -13, 10, -1 }, { -34204, 10, -4 }, { -28269, 10, -4 }, { -37019, 10, -4 }, { -3758, 10, -3 }, { -22362, 10, -4 }, { 1774, 10, -4 }, { -141, 10, -2 }, { 10036, 10, -4 }, { 8182, 10, -4 }, { -20572, 10, -4 }, { -36802, 10, -4 }, { 40582, 10, -4 }, { 16054, 10, -4 }, { -33788, 10, -4 }, { -50017, 10, -4 }, { 32711, 10, -4 }, { -4851, 10, -3 }, { 4382, 10, -4 }, { -1818, 10, -4 }, { 4382, 10, -4 }, { 44382, 10, -4 }, { 50582, 10, -4 }, { 44382, 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, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 8, 10, 10, 12, 12, 14, 14, 14, 15, 16, 17, 17, 18, 19, 22, 23, 24, 25, 26, 28, 29, 30 }, aid2 { 5, 8, 7, 19, 31, 11, 11, 15, 16, 23, 24, 18, 19, 22, 20, 21, 20, 21, 28, 26, 25, 29, 30, 27, 27, 31, 32, 32 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 622, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B30000000000000000000000000000001600000003C60C1 000000000000B1FC00001E00080000000C0CC19E063EC6F2081400A20334674400928C20312220 18D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807F0F0FF0E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(3-benzyl-5-methyl-pyrazol-1-yl)phenoxy]-6,7-dimethoxy- quinoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6,7-dimethoxy-4-[4-[5-methyl-3-(phenylmethyl)-1-pyrazolyl]ph enoxy]quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(3-benzyl-5-methylpyrazol-1-yl)phenoxy]-6,7-dimethoxyqu inoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6,7-dimethoxy-4-[4-[5-methyl-3-(phenylmethyl)pyrazol-1-yl]ph enoxy]quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(3-benzyl-5-methyl-pyrazol-1-yl)phenoxy]-6,7-dimethoxy- quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C28H25N3O3/c1-19-15-21(16-20-7-5-4-6-8-20)30-31(19) 22-9-11-23(12-10-22)34-26-13-14-29-25-18-28(33-3)27(32-2)17-24(25)26/h4-15,17- 18H,16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MVDUTWOJVBQGPA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 451189592, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C28H25N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4515164, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC(=NN1C2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)CC5=CC= CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC(=NN1C2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)CC5=CC= CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 584, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 451189592, 10, -6 } } }, 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 } }