PC-Compounds ::= { { id { id cid 70391547 }, 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 }, element { o, o, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37 }, aid2 { 18, 21, 20, 23, 17, 30, 34, 31, 35, 36, 67, 37, 68, 13, 14, 17, 15, 16, 19, 19, 22, 19, 25, 25, 55, 56, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 18, 20, 46, 47, 48, 23, 26, 24, 27, 29, 25, 28, 32, 49, 30, 50, 31, 51, 33, 52, 31, 33, 53, 54, 57, 58, 59, 60, 61, 62, 37, 63, 64, 65, 66 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 17, bottom 20, below 46, parity any, type tetrahedral } }, 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 }, conformers { { x { { 109984, 10, -4 }, { 109984, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 83991, 10, -4 }, { 5801, 10, -3 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 92663, 10, -4 }, { 101324, 10, -4 }, { 58022, 10, -4 }, { 101324, 10, -4 }, { 118644, 10, -4 }, { 40702, 10, -4 }, { 118644, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 127583, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 127583, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 136644, 10, -4 }, { 136644, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 75331, 10, -4 }, { 66671, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 101324, 10, -4 }, { 95218, 10, -4 }, { 99203, 10, -4 }, { 127512, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 127512, 10, -4 }, { 142001, 10, -4 }, { 142001, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 79316, 10, -4 }, { 71346, 10, -4 }, { 62685, 10, -4 }, { 70656, 10, -4 }, { 8936, 10, -3 }, { 52641, 10, -4 } }, y { { 481, 10, -2 }, { 281, 10, -2 }, { 581, 10, -2 }, { 33342, 10, -4 }, { 12858, 10, -4 }, { 83058, 10, -4 }, { 88058, 10, -4 }, { 431, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 481, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 331, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 48447, 10, -4 }, { 33447, 10, -4 }, { 12753, 10, -4 }, { 27753, 10, -4 }, { 28308, 10, -4 }, { 17892, 10, -4 }, { 43308, 10, -4 }, { 32892, 10, -4 }, { 43341, 10, -4 }, { 17825, 10, -4 }, { 88058, 10, -4 }, { 83058, 10, -4 }, { 5285, 10, -3 }, { 5285, 10, -3 }, { 27274, 10, -4 }, { 34177, 10, -4 }, { 48926, 10, -4 }, { 42023, 10, -4 }, { 2335, 10, -3 }, { 2335, 10, -3 }, { 493, 10, -2 }, { 34177, 10, -4 }, { 27274, 10, -4 }, { 54646, 10, -4 }, { 39646, 10, -4 }, { 6554, 10, -4 }, { 21554, 10, -4 }, { 46429, 10, -4 }, { 29771, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 43318, 10, -4 }, { 49541, 10, -4 }, { 43365, 10, -4 }, { 23206, 10, -4 }, { 20904, 10, -4 }, { 12444, 10, -4 }, { 92807, 10, -4 }, { 92807, 10, -4 }, { 78308, 10, -4 }, { 78308, 10, -4 }, { 86158, 10, -4 }, { 84958, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 18, 21, 21, 22, 22, 23, 24, 24, 26, 27, 28, 29, 30, 32 }, aid2 { 19, 22, 19, 25, 17, 23, 26, 24, 27, 29, 25, 28, 32, 30, 31, 33, 31, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 684, 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 11 }, { 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 5 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C78 91020000000000B1F400001E00100800000C1CE19E0633F6F7481600A803277274028288292122 A00998217EEC988F7EA6C4F9DF973C2AEEE61BDBE827B0D0130E20400102000240004080020400 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 "[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]- (2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethylene glycol" }, { 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 "[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-( 2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-( 2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-( 2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl] -(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-(2,3 -dihydro-1,4-benzodioxin-3-yl)methanone;ethylene glycol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H25N5O5.C2H6O2/c1-30-18-11-14-15(12-19(18)31-2 )25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;3-1 -2-4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);3-4H,1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UDOGYKKRDWHNAM-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 "513.22234834" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H31N5O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O 4)N)OC.C(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O 4)N)OC.C(CO)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 { 153, 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 "513.22234834" } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }