PC-Compounds ::= { { id { id cid 70205385 }, 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, 69, 70, 71, 72, 73, 74, 75 }, element { cl, o, o, o, o, o, o, o, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 30, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 75, 21, 28, 32, 29, 33, 30, 34, 35, 34, 73, 74, 16, 17, 20, 18, 19, 21, 20, 23, 20, 25, 22, 30, 52, 25, 55, 56, 31, 34, 59, 18, 42, 43, 19, 44, 45, 46, 47, 48, 49, 22, 50, 51, 24, 26, 25, 27, 28, 53, 29, 54, 29, 31, 57, 58, 60, 61, 62, 63, 64, 65, 36, 66, 67, 37, 38, 39, 68, 40, 69, 41, 70, 41, 71, 72 }, order { single, double, single, single, single, single, double, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 91648, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 118644, 10, -4 }, { 153285, 10, -4 }, { 144625, 10, -4 }, { 96648, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 109984, 10, -4 }, { 49362, 10, -4 }, { 135965, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 101324, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 118644, 10, -4 }, { 127304, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 144625, 10, -4 }, { 161945, 10, -4 }, { 170606, 10, -4 }, { 179266, 10, -4 }, { 170606, 10, -4 }, { 187926, 10, -4 }, { 179266, 10, -4 }, { 187926, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 97338, 10, -4 }, { 105309, 10, -4 }, { 109984, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 13129, 10, -3 }, { 123319, 10, -4 }, { 135965, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 165931, 10, -4 }, { 15796, 10, -3 }, { 179266, 10, -4 }, { 165236, 10, -4 }, { 193295, 10, -4 }, { 179266, 10, -4 }, { 193295, 10, -4 }, { 102017, 10, -4 }, { 91278, 10, -4 }, { 101648, 10, -4 } }, y { { 0, 10, 0 }, { 83224, 10, -4 }, { 58465, 10, -4 }, { 37982, 10, -4 }, { 58224, 10, -4 }, { 68224, 10, -4 }, { 83224, 10, -4 }, { 103323, 10, -4 }, { 58224, 10, -4 }, { 68224, 10, -4 }, { 58224, 10, -4 }, { 43224, 10, -4 }, { 73224, 10, -4 }, { 28224, 10, -4 }, { 68224, 10, -4 }, { 68224, 10, -4 }, { 53224, 10, -4 }, { 73224, 10, -4 }, { 58224, 10, -4 }, { 53224, 10, -4 }, { 73224, 10, -4 }, { 68224, 10, -4 }, { 53224, 10, -4 }, { 43224, 10, -4 }, { 38224, 10, -4 }, { 5857, 10, -3 }, { 37877, 10, -4 }, { 53432, 10, -4 }, { 43016, 10, -4 }, { 68224, 10, -4 }, { 73224, 10, -4 }, { 68465, 10, -4 }, { 42949, 10, -4 }, { 73224, 10, -4 }, { 73224, 10, -4 }, { 68224, 10, -4 }, { 73224, 10, -4 }, { 58224, 10, -4 }, { 68224, 10, -4 }, { 53224, 10, -4 }, { 58224, 10, -4 }, { 7405, 10, -3 }, { 67147, 10, -4 }, { 48474, 10, -4 }, { 48474, 10, -4 }, { 77973, 10, -4 }, { 77973, 10, -4 }, { 52398, 10, -4 }, { 593, 10, -2 }, { 63474, 10, -4 }, { 63474, 10, -4 }, { 79424, 10, -4 }, { 6477, 10, -3 }, { 31678, 10, -4 }, { 25124, 10, -4 }, { 25124, 10, -4 }, { 77973, 10, -4 }, { 77973, 10, -4 }, { 62024, 10, -4 }, { 68441, 10, -4 }, { 74665, 10, -4 }, { 68489, 10, -4 }, { 4833, 10, -3 }, { 46028, 10, -4 }, { 37568, 10, -4 }, { 77973, 10, -4 }, { 77973, 10, -4 }, { 79424, 10, -4 }, { 55124, 10, -4 }, { 71324, 10, -4 }, { 47024, 10, -4 }, { 55124, 10, -4 }, { 106423, 10, -4 }, { 106423, 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 { 11, 11, 12, 12, 23, 23, 24, 24, 26, 27, 28, 36, 36, 37, 38, 39, 40 }, aid2 { 20, 23, 20, 25, 24, 26, 25, 27, 28, 29, 29, 37, 38, 39, 40, 41, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 821, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BB8000400000000000000000000000000000000003C78 81000000000000B1F400001E00100800000C0CE19E0633FEF7C81400A80327727C008288292122 A00998A0BEEC998D6EA2C4F9FB9C342A6ED61BCAE827B0D0330E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "benzyl N-[2-[[2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-oxo-ethy l]amino]-2-oxo-ethyl]carbamate;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[[2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piper azinyl]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid (phenylmethyl) ester;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "benzyl N-[2-[[2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-ox oethyl]amino]-2-oxoethyl]carbamate;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "benzyl N-[2-[[2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl] amino]-2-oxoethyl]carbamate;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(phenylmethyl) N-[2-[[2-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-oxidany lidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamate;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[[2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperaz ino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamic acid benzyl ester;hydrate;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H31N7O6.ClH.H2O/c1-37-20-12-18-19(13-21(20)38- 2)30-25(31-24(18)27)33-10-8-32(9-11-33)23(35)15-28-22(34)14-29-26(36)39-16-17- 6-4-3-5-7-17;;/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,28,34)(H,29,36)(H2,27,30,31); 1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BPOJRHBMMOXKSI-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 "591.2208241" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H34ClN7O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "592.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CNC(=O)CNC(=O)OC C4=CC=CC=C4)N)OC.O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CNC(=O)CNC(=O)OC C4=CC=CC=C4)N)OC.O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 162, 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 "591.2208241" } }, count { heavy-atom 41, 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 } } }