PC-Compound ::= { id { id cid 70202301 }, 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 }, element { cl, cl, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 59, 60, 28, 30, 29, 31, 57, 58, 11, 12, 15, 13, 14, 16, 16, 18, 16, 22, 22, 49, 50, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 40, 41, 19, 20, 21, 23, 24, 42, 25, 43, 22, 26, 28, 44, 27, 45, 27, 46, 29, 47, 48, 29, 51, 52, 53, 54, 55, 56 }, order { 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, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 57007, 10, -4 }, { 57007, 10, -4 }, { 109953, 10, -4 }, { 109953, 10, -4 }, { 62007, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 92251, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 92251, 10, -4 }, { 5369, 10, -4 }, { 101312, 10, -4 }, { 101312, 10, -4 }, { 109914, 10, -4 }, { 118632, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 63437, 10, -4 }, { 59451, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 28059, 10, -4 }, { 1403, 10, -3 }, { 92179, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 92179, 10, -4 }, { 0, 10, 0 }, { 69282, 10, -4 }, { 80021, 10, -4 }, { 116114, 10, -4 }, { 10989, 10, -3 }, { 103714, 10, -4 }, { 121711, 10, -4 }, { 124013, 10, -4 }, { 115553, 10, -4 }, { 67376, 10, -4 }, { 56637, 10, -4 }, { 67007, 10, -4 }, { 67007, 10, -4 } }, y { { 0, 10, 0 }, { 25168, 10, -4 }, { 83677, 10, -4 }, { 63194, 10, -4 }, { 12477, 10, -3 }, { 93436, 10, -4 }, { 83436, 10, -4 }, { 83436, 10, -4 }, { 68436, 10, -4 }, { 53436, 10, -4 }, { 83436, 10, -4 }, { 98436, 10, -4 }, { 78436, 10, -4 }, { 93436, 10, -4 }, { 98436, 10, -4 }, { 78436, 10, -4 }, { 93436, 10, -4 }, { 78436, 10, -4 }, { 83436, 10, -4 }, { 98436, 10, -4 }, { 68436, 10, -4 }, { 63436, 10, -4 }, { 83782, 10, -4 }, { 78436, 10, -4 }, { 93436, 10, -4 }, { 63089, 10, -4 }, { 83436, 10, -4 }, { 78644, 10, -4 }, { 68228, 10, -4 }, { 93677, 10, -4 }, { 68161, 10, -4 }, { 84512, 10, -4 }, { 7761, 10, -3 }, { 103185, 10, -4 }, { 103185, 10, -4 }, { 73686, 10, -4 }, { 73686, 10, -4 }, { 92359, 10, -4 }, { 99262, 10, -4 }, { 103185, 10, -4 }, { 103185, 10, -4 }, { 80336, 10, -4 }, { 104636, 10, -4 }, { 89982, 10, -4 }, { 72236, 10, -4 }, { 96536, 10, -4 }, { 5689, 10, -3 }, { 80336, 10, -4 }, { 50336, 10, -4 }, { 50336, 10, -4 }, { 93701, 10, -4 }, { 99877, 10, -4 }, { 93653, 10, -4 }, { 6278, 10, -3 }, { 7124, 10, -3 }, { 73542, 10, -4 }, { 12787, 10, -3 }, { 12787, 10, -3 }, { 0, 10, 0 }, { 25168, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 17, 17, 18, 18, 19, 20, 21, 21, 23, 24, 25, 26, 28 }, aid2 { 16, 18, 16, 22, 19, 20, 21, 23, 24, 25, 22, 26, 28, 27, 27, 29, 29 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 481, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000600000000000000000000000000000000003C7881 000000000000B1F400001E00100800000C0CC19E0633F6F7481400A003266264008288292122A0 0998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-benzylpiperazin-1-yl)-6,7-dimethoxy-quinazolin-4-amine; hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-2-[4-(phenylmethyl)-1-piperazinyl]-4-quinazoli namine;hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-benzylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine;h ydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-2-[4-(phenylmethyl)piperazin-1-yl]quinazolin-4 -amine;hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[2-(4-benzylpiperazino)-6,7-dimethoxy-quinazolin-4-yl]amine; hydrate;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C21H25N5O2.2ClH.H2O/c1-27-18-12-16-17(13-19(18)28-2 )23-21(24-20(16)22)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15;;;/h3-7,12-13H,8-11,1 4H2,1-2H3,(H2,22,23,24);2*1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZBAYBVPVKRXNNZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 469164745, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C21H29Cl2N5O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 47039266, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)OC.O.Cl. Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)OC.O.Cl. Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 777, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 469164745, 10, -6 } } }, count { heavy-atom 31, 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 4, tautomers 3 } }