PC-Compounds ::= { { id { id cid 70509854 }, 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 }, element { cl, 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, 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, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 64, 16, 19, 27, 25, 30, 26, 31, 62, 63, 12, 13, 16, 14, 15, 17, 17, 20, 17, 22, 22, 49, 50, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 18, 19, 43, 44, 45, 46, 21, 23, 22, 24, 25, 47, 26, 48, 26, 28, 29, 32, 51, 33, 52, 53, 54, 55, 56, 57, 58, 34, 59, 34, 60, 61 }, order { 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, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 60, 61, 62, 63, 64 }, conformers { { x { { 69997, 10, -4 }, { 92663, 10, -4 }, { 118644, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 74997, 10, -4 }, { 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 }, { 58022, 10, -4 }, { 101324, 10, -4 }, { 109984, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 127304, 10, -4 }, { 135965, 10, -4 }, { 127304, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 144625, 10, -4 }, { 135965, 10, -4 }, { 144625, 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 }, { 97338, 10, -4 }, { 105309, 10, -4 }, { 113969, 10, -4 }, { 105998, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 135965, 10, -4 }, { 121935, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 149994, 10, -4 }, { 135965, 10, -4 }, { 149994, 10, -4 }, { 80366, 10, -4 }, { 69628, 10, -4 }, { 79997, 10, -4 } }, y { { 0, 10, 0 }, { 83249, 10, -4 }, { 68249, 10, -4 }, { 5849, 10, -3 }, { 38007, 10, -4 }, { 114568, 10, -4 }, { 68249, 10, -4 }, { 58249, 10, -4 }, { 58249, 10, -4 }, { 43249, 10, -4 }, { 28249, 10, -4 }, { 73249, 10, -4 }, { 58249, 10, -4 }, { 68249, 10, -4 }, { 53249, 10, -4 }, { 73249, 10, -4 }, { 53249, 10, -4 }, { 68249, 10, -4 }, { 73249, 10, -4 }, { 53249, 10, -4 }, { 43249, 10, -4 }, { 38249, 10, -4 }, { 58595, 10, -4 }, { 37902, 10, -4 }, { 53457, 10, -4 }, { 4304, 10, -3 }, { 73249, 10, -4 }, { 68249, 10, -4 }, { 83249, 10, -4 }, { 6849, 10, -3 }, { 42974, 10, -4 }, { 73249, 10, -4 }, { 88249, 10, -4 }, { 83249, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 52423, 10, -4 }, { 59325, 10, -4 }, { 74075, 10, -4 }, { 67172, 10, -4 }, { 48499, 10, -4 }, { 48499, 10, -4 }, { 63499, 10, -4 }, { 63499, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 64795, 10, -4 }, { 31702, 10, -4 }, { 25149, 10, -4 }, { 25149, 10, -4 }, { 62049, 10, -4 }, { 86349, 10, -4 }, { 68466, 10, -4 }, { 7469, 10, -3 }, { 68514, 10, -4 }, { 48355, 10, -4 }, { 46053, 10, -4 }, { 37592, 10, -4 }, { 70149, 10, -4 }, { 94449, 10, -4 }, { 86349, 10, -4 }, { 117668, 10, -4 }, { 117668, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 20, 20, 21, 21, 23, 24, 25, 27, 27, 28, 29, 32, 33 }, aid2 { 17, 20, 17, 22, 21, 23, 22, 24, 25, 26, 26, 28, 29, 32, 33, 34, 34 } } } } } }, 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 { 597, 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 9 }, { 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 7 }, { 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 '00000371E07BB8000400000000000000000000000000000000003C78 81000000000000B1F400001E00100800000C0CE19E0633F6F7481400A803277274008288292122 A00998213EEC988D6EA6C4F9DB963C2AEEE61BCAE827B0D0130E20400102000240004080020400 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 ]-3-phenoxy-propan-1-one;hydrate;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 "1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl] -3-phenoxy-1-propanone;hydrate;hydrochloride" }, { 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] -3-phenoxypropan-1-one;hydrate;hydrochloride" }, { 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] -3-phenoxypropan-1-one;hydrate;hydrochloride" }, { 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]-3-phenoxy-propan-1-one;hydrate;hydrochloride" }, { 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]-3- phenoxy-propan-1-one;hydrate;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/C23H27N5O4.ClH.H2O/c1-30-19-14-17-18(15-20(19)31- 2)25-23(26-22(17)24)28-11-9-27(10-12-28)21(29)8-13-32-16-6-4-3-5-7-16;;/h3-7,1 4-15H,8-13H2,1-2H3,(H2,24,25,26);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WGECXAGVAOMFRR-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 "491.1935468" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H30ClN5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.0" }, { 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)CCOC4=CC=CC=C4)N )OC.O.Cl" }, { 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)CCOC4=CC=CC=C4)N )OC.O.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 { 104, 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 "491.1935468" } }, 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 3, tautomers -1 } } }