PC-Compounds ::= { { id { id cid 22997364 }, 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 }, element { cl, cl, o, o, 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, 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, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 28, 53, 20, 27, 21, 29, 9, 10, 13, 11, 12, 14, 13, 18, 16, 18, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 40, 16, 17, 19, 20, 41, 22, 21, 42, 21, 23, 24, 25, 43, 26, 44, 28, 45, 28, 46, 47, 48, 49, 50, 51, 52 }, order { 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, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, 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 }, conformers { { x { { 92663, 10, -4 }, { 41332, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 31762, 10, -4 }, { 58022, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 66682, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 5381, 10, -4 }, { 84003, 10, -4 }, { 14099, 10, -4 }, { 64128, 10, -4 }, { 60143, 10, -4 }, { 38581, 10, -4 }, { 34596, 10, -4 }, { 60143, 10, -4 }, { 64128, 10, -4 }, { 34596, 10, -4 }, { 38581, 10, -4 }, { 43162, 10, -4 }, { 49362, 10, -4 }, { 55562, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 61313, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 89372, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 51332, 10, -4 } }, y { { 812, 10, -2 }, { 107534, 10, -4 }, { 45959, 10, -4 }, { 66442, 10, -4 }, { 362, 10, -2 }, { 162, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 462, 10, -2 }, { 62, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 45853, 10, -4 }, { 612, 10, -2 }, { 66547, 10, -4 }, { 50992, 10, -4 }, { 61408, 10, -4 }, { 662, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 50925, 10, -4 }, { 762, 10, -2 }, { 76441, 10, -4 }, { 30123, 10, -4 }, { 37026, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 22277, 10, -4 }, { 15374, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 39654, 10, -4 }, { 72746, 10, -4 }, { 793, 10, -2 }, { 55, 10, -1 }, { 874, 10, -2 }, { 631, 10, -2 }, { 56306, 10, -4 }, { 54004, 10, -4 }, { 45544, 10, -4 }, { 76418, 10, -4 }, { 82641, 10, -4 }, { 76465, 10, -4 }, { 107534, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 15, 15, 16, 17, 19, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 13, 18, 16, 18, 15, 16, 17, 19, 20, 21, 21, 23, 24, 25, 26, 28, 28 } } } } } }, 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 { 497, 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 6 }, { 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 1 }, { 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 '00000371E07BB0000600000000000000000000000000000000003C78 81000000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127 A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400 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 "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl )quinazoline;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 "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperazinyl )quinazoline;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl )quinazoline;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl )quinazoline;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl )quinazoline;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazino)qui nazoline;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/C21H23ClN4O2.ClH/c1-25-8-10-26(11-9-25)21-16-12-1 8(27-2)19(28-3)13-17(16)23-20(24-21)14-4-6-15(22)7-5-14;/h4-7,12-13H,8-11H2,1- 3H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CRUFWWOOMZVAHQ-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 "434.1276314" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24Cl2N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl.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)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl.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 { 507, 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 "434.1276314" } }, 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 2, tautomers -1 } } }