PC-Compounds ::= { { id { id cid 70509595 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, element { o, o, o, o, o, o, o, n, n, n, n, n, 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, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 47, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57 }, aid2 { 28, 29, 46, 54, 47, 55, 48, 56, 49, 57, 112, 113, 18, 19, 26, 20, 21, 27, 22, 23, 28, 24, 25, 29, 26, 32, 27, 33, 26, 36, 27, 37, 36, 86, 87, 37, 88, 89, 22, 58, 59, 23, 60, 61, 24, 62, 63, 25, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 30, 31, 38, 74, 39, 75, 34, 40, 35, 41, 36, 42, 37, 43, 44, 76, 45, 77, 46, 78, 47, 79, 48, 80, 49, 81, 50, 82, 83, 51, 84, 85, 48, 49, 52, 90, 91, 53, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { planar { left 30, ltop 28, lbottom 74, right 38, rtop 44, rbottom 76, parity any, type planar }, planar { left 31, ltop 29, lbottom 75, right 39, rtop 45, rbottom 77, parity any, type planar } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, conformers { { x { { 92663, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 70667, 10, -4 }, { 66682, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 84003, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 58022, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 92663, 10, -4 }, { 101324, 10, -4 }, { 101324, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 109984, 10, -4 }, { 109984, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 118644, 10, -4 }, { 118644, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 127304, 10, -4 }, { 127304, 10, -4 }, { 135965, 10, -4 }, { 135965, 10, -4 }, { 14099, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 5381, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71357, 10, -4 }, { 79328, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 79328, 10, -4 }, { 71357, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 101324, 10, -4 }, { 101324, 10, -4 }, { 109984, 10, -4 }, { 109984, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 114659, 10, -4 }, { 122629, 10, -4 }, { 114659, 10, -4 }, { 122629, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 13129, 10, -3 }, { 123319, 10, -4 }, { 13129, 10, -3 }, { 123319, 10, -4 }, { 132865, 10, -4 }, { 141334, 10, -4 }, { 139065, 10, -4 }, { 132865, 10, -4 }, { 141334, 10, -4 }, { 139065, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 76036, 10, -4 }, { 65298, 10, -4 } }, y { { 136339, 10, -4 }, { 581, 10, -2 }, { 11158, 10, -3 }, { 33342, 10, -4 }, { 91097, 10, -4 }, { 12858, 10, -4 }, { 156478, 10, -4 }, { 111339, 10, -4 }, { 331, 10, -2 }, { 121339, 10, -4 }, { 431, 10, -2 }, { 111339, 10, -4 }, { 331, 10, -2 }, { 96339, 10, -4 }, { 181, 10, -2 }, { 81339, 10, -4 }, { 31, 10, -2 }, { 121339, 10, -4 }, { 106339, 10, -4 }, { 431, 10, -2 }, { 281, 10, -2 }, { 126339, 10, -4 }, { 111339, 10, -4 }, { 481, 10, -2 }, { 331, 10, -2 }, { 106339, 10, -4 }, { 281, 10, -2 }, { 126339, 10, -4 }, { 481, 10, -2 }, { 121339, 10, -4 }, { 431, 10, -2 }, { 106339, 10, -4 }, { 281, 10, -2 }, { 96339, 10, -4 }, { 181, 10, -2 }, { 91339, 10, -4 }, { 131, 10, -2 }, { 126339, 10, -4 }, { 481, 10, -2 }, { 111685, 10, -4 }, { 33447, 10, -4 }, { 90992, 10, -4 }, { 12753, 10, -4 }, { 121339, 10, -4 }, { 431, 10, -2 }, { 106547, 10, -4 }, { 28308, 10, -4 }, { 96131, 10, -4 }, { 17892, 10, -4 }, { 126339, 10, -4 }, { 481, 10, -2 }, { 121339, 10, -4 }, { 431, 10, -2 }, { 12158, 10, -3 }, { 43341, 10, -4 }, { 96064, 10, -4 }, { 17825, 10, -4 }, { 127165, 10, -4 }, { 120262, 10, -4 }, { 101589, 10, -4 }, { 101589, 10, -4 }, { 48926, 10, -4 }, { 42023, 10, -4 }, { 2335, 10, -3 }, { 2335, 10, -3 }, { 131088, 10, -4 }, { 131088, 10, -4 }, { 105513, 10, -4 }, { 112415, 10, -4 }, { 5285, 10, -3 }, { 5285, 10, -3 }, { 27274, 10, -4 }, { 34177, 10, -4 }, { 115139, 10, -4 }, { 369, 10, -2 }, { 132539, 10, -4 }, { 543, 10, -2 }, { 117885, 10, -4 }, { 39646, 10, -4 }, { 84793, 10, -4 }, { 6554, 10, -4 }, { 116589, 10, -4 }, { 116589, 10, -4 }, { 3835, 10, -3 }, { 3835, 10, -3 }, { 78239, 10, -4 }, { 78239, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 131088, 10, -4 }, { 131088, 10, -4 }, { 5285, 10, -3 }, { 5285, 10, -3 }, { 115969, 10, -4 }, { 118239, 10, -4 }, { 126708, 10, -4 }, { 37731, 10, -4 }, { 4, 10, 0 }, { 48469, 10, -4 }, { 121556, 10, -4 }, { 12778, 10, -3 }, { 121604, 10, -4 }, { 43318, 10, -4 }, { 49541, 10, -4 }, { 43365, 10, -4 }, { 101445, 10, -4 }, { 99143, 10, -4 }, { 90683, 10, -4 }, { 23206, 10, -4 }, { 20904, 10, -4 }, { 12444, 10, -4 }, { 159578, 10, -4 }, { 159578, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 40, 41, 42, 43, 46, 47 }, aid2 { 26, 32, 27, 33, 26, 36, 27, 37, 38, 39, 34, 40, 35, 41, 36, 42, 37, 43, 46, 47, 48, 49, 48, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 538, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 15 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07FF8000000000000000000000000000000000000003C78 B1620000000000B1FE00001E00100800000C0CC19E0633F6F7481400A803277274008288292122 A00998203EECD88D6EA2C4F9DB94342A6EC61BCAE9A7B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl ]hex-2-en-1-one;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl] -2-hexen-1-one;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] hex-2-en-1-one;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] hex-2-en-1-one;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-y l]hex-2-en-1-one;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]hex -2-en-1-one;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C20H27N5O3.H2O/c2*1-4-5-6-7-18(26)24-8-10-25(11- 9-24)20-22-15-13-17(28-3)16(27-2)12-14(15)19(21)23-20;/h2*6-7,12-13H,4-5,8-11H 2,1-3H3,(H2,21,22,23);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JHSBPZZNNAZQEC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "788.43334416" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C40H56N10O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "788.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CCCC=C C(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CCCC=C C(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 189, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "788.43334416" } }, count { heavy-atom 57, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 3, tautomers -1 } } }