PC-Compounds ::= { { id { id cid 69899886 }, 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 }, element { i, cl, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 56, 15, 18, 16, 19, 10, 11, 12, 13, 14, 17, 23, 25, 24, 26, 50, 24, 25, 13, 32, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 16, 42, 43, 44, 45, 46, 47, 19, 20, 21, 22, 48, 23, 49, 23, 24, 51, 27, 28, 29, 52, 30, 53, 31, 31, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 12, bottom 16, below 42, 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 }, conformers { { x { { 127523, 10, -4 }, { 58762, 10, -4 }, { 57801, 10, -4 }, { 57801, 10, -4 }, { 3142, 10, -3 }, { 14061, 10, -4 }, { 93, 10, -1 }, { 92884, 10, -4 }, { 102061, 10, -4 }, { 22779, 10, -4 }, { 31381, 10, -4 }, { 40099, 10, -4 }, { 14099, 10, -4 }, { 22702, 10, -4 }, { 4874, 10, -3 }, { 4874, 10, -3 }, { 5381, 10, -4 }, { 6674, 10, -3 }, { 6674, 10, -3 }, { 754, 10, -2 }, { 754, 10, -2 }, { 84061, 10, -4 }, { 84061, 10, -4 }, { 93, 10, -1 }, { 102061, 10, -4 }, { 101486, 10, -4 }, { 110204, 10, -4 }, { 101371, 10, -4 }, { 118806, 10, -4 }, { 109973, 10, -4 }, { 11869, 10, -3 }, { 26782, 10, -4 }, { 18812, 10, -4 }, { 33479, 10, -4 }, { 37491, 10, -4 }, { 44103, 10, -4 }, { 36132, 10, -4 }, { 12001, 10, -4 }, { 7989, 10, -4 }, { 18698, 10, -4 }, { 26669, 10, -4 }, { 48776, 10, -4 }, { 42632, 10, -4 }, { 4665, 10, -3 }, { 2302, 10, -4 }, { 0, 10, 0 }, { 8461, 10, -4 }, { 754, 10, -2 }, { 754, 10, -2 }, { 8748, 10, -3 }, { 107418, 10, -4 }, { 110275, 10, -4 }, { 95966, 10, -4 }, { 109901, 10, -4 }, { 124023, 10, -4 }, { 68762, 10, -4 } }, y { { 36946, 10, -4 }, { 83189, 10, -4 }, { 26547, 10, -4 }, { 5853, 10, -4 }, { 21475, 10, -4 }, { 11542, 10, -4 }, { 5853, 10, -4 }, { 36546, 10, -4 }, { 21408, 10, -4 }, { 26508, 10, -4 }, { 11475, 10, -4 }, { 26441, 10, -4 }, { 21542, 10, -4 }, { 6508, 10, -4 }, { 21408, 10, -4 }, { 10992, 10, -4 }, { 6575, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 26547, 10, -4 }, { 10992, 10, -4 }, { 41646, 10, -4 }, { 36746, 10, -4 }, { 51645, 10, -4 }, { 41846, 10, -4 }, { 56745, 10, -4 }, { 51845, 10, -4 }, { 31242, 10, -4 }, { 31273, 10, -4 }, { 5641, 10, -4 }, { 12528, 10, -4 }, { 31176, 10, -4 }, { 31206, 10, -4 }, { 27376, 10, -4 }, { 20489, 10, -4 }, { 1774, 10, -4 }, { 1744, 10, -4 }, { 27608, 10, -4 }, { 12053, 10, -4 }, { 5155, 10, -4 }, { 11956, 10, -4 }, { 3496, 10, -4 }, { 1194, 10, -4 }, { 324, 10, -2 }, { 0, 10, 0 }, { 39584, 10, -4 }, { 7871, 10, -4 }, { 30547, 10, -4 }, { 54683, 10, -4 }, { 62944, 10, -4 }, { 55007, 10, -4 }, { 83189, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 15, 18, 18, 19, 20, 21, 22, 22, 26, 26, 27, 28, 29, 30 }, aid2 { 23, 25, 24, 25, 12, 19, 20, 21, 22, 23, 23, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 564, 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 7 }, { 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 2 }, { 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 4 }, { 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 '00000371E07BB0000402000000000000000000000000000000003C78 91020000000000B1F400001E00300000000C1CE39E0637F6F7C81400A003266364008288293122 A009D8203EEC988F6EE2C4F9DB973C2AEED01BDAE827B0D0130E20400102000240004080020400 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 "N-(3-iodophenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-di hydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride" }, { 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 "N-(3-iodophenyl)-7-[(4-methyl-1-piperazinyl)methyl]-7,8-di hydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-iodophenyl)-7-[(4-methylpiperazin-1-yl)methyl] -7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-iodophenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-di hydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-iodanylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8 -dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3-iodophenyl)-[7-[(4-methylpiperazino)methyl]-7,8-dihydro -[1,4]dioxino[2,3-g]quinazolin-4-yl]amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24IN5O2.ClH/c1-27-5-7-28(8-6-27)12-17-13-29-2 0-11-19-18(10-21(20)30-17)22(25-14-24-19)26-16-4-2-3-15(23)9-16;/h2-4,9-11,14, 17H,5-8,12-13H2,1H3,(H,24,25,26);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AQUZVJPWGMLXEV-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 "553.07415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClIN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "553.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)CC2COC3=C(O2)C=C4C(=C3)N=CN=C4NC5=CC(=CC=C5)I.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)CC2COC3=C(O2)C=C4C(=C3)N=CN=C4NC5=CC(=CC=C5)I.Cl" }, { 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 { 628, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "553.07415" } }, count { heavy-atom 31, 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 } } }