PC-Compounds ::= { { id { id cid 56553901 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 29, 29, 29, 30, 30, 30 }, aid2 { 27, 26, 29, 28, 30, 9, 10, 14, 12, 13, 15, 15, 17, 15, 21, 21, 49, 50, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 18, 19, 20, 22, 23, 43, 24, 44, 21, 25, 26, 45, 27, 47, 27, 48, 28, 46, 28, 51, 52, 53, 54, 55, 56 }, order { 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, double, single, single, double, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 1301, 10, -2 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 102773, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 97773, 10, -4 }, { 99119, 10, -4 }, { 87884, 10, -4 }, { 89564, 10, -4 }, { 80554, 10, -4 }, { 112745, 10, -4 }, { 72641, 10, -4 }, { 117084, 10, -4 }, { 5532, 10, -3 }, { 11145, 10, -3 }, { 127056, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 115789, 10, -4 }, { 131395, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 125761, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 103697, 10, -4 }, { 97309, 10, -4 }, { 99583, 10, -4 }, { 10525, 10, -3 }, { 9015, 10, -3 }, { 82762, 10, -4 }, { 85019, 10, -4 }, { 92664, 10, -4 }, { 77454, 10, -4 }, { 74629, 10, -4 }, { 112127, 10, -4 }, { 118713, 10, -4 }, { 105268, 10, -4 }, { 130548, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 112297, 10, -4 }, { 137577, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 38255, 10, -4 }, { -4913, 10, -4 }, { -25396, 10, -4 }, { 1469, 10, -4 }, { -5155, 10, -4 }, { -5155, 10, -4 }, { -20155, 10, -4 }, { -35155, 10, -4 }, { 10129, 10, -4 }, { -784, 10, -3 }, { 11619, 10, -4 }, { -10788, 10, -4 }, { 4817, 10, -4 }, { 2216, 10, -4 }, { -10155, 10, -4 }, { 11226, 10, -4 }, { -10155, 10, -4 }, { 19488, 10, -4 }, { 11973, 10, -4 }, { -20155, 10, -4 }, { -25155, 10, -4 }, { -4808, 10, -4 }, { 28498, 10, -4 }, { 20982, 10, -4 }, { -25501, 10, -4 }, { -9946, 10, -4 }, { 29245, 10, -4 }, { -20363, 10, -4 }, { 5087, 10, -4 }, { -2043, 10, -3 }, { 11956, 10, -4 }, { 16311, 10, -4 }, { -14023, 10, -4 }, { -8764, 10, -4 }, { 17391, 10, -4 }, { 15112, 10, -4 }, { -15005, 10, -4 }, { -16157, 10, -4 }, { 10187, 10, -4 }, { 299, 10, -3 }, { -3953, 10, -4 }, { 537, 10, -4 }, { 19025, 10, -4 }, { 685, 10, -3 }, { 1392, 10, -4 }, { -31701, 10, -4 }, { 3362, 10, -3 }, { 21446, 10, -4 }, { -38255, 10, -4 }, { -38255, 10, -4 }, { 5063, 10, -4 }, { 11287, 10, -4 }, { 5111, 10, -4 }, { -15048, 10, -4 }, { -1735, 10, -3 }, { -25811, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 16, 16, 17, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26 }, aid2 { 15, 17, 15, 21, 18, 19, 20, 22, 23, 24, 21, 25, 26, 27, 27, 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 { 536, 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 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 5 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C60 80000580000000B1F400001E02100000000C0EC19E2633F6F7481400A003266264008288292127 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-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimet hoxy-quinazolin-4-amine" }, { 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-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimet hoxy-4-quinazolinamine" }, { 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-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimet hoxyquinazolin-4-amine" }, { 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-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimet hoxyquinazolin-4-amine" }, { 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-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimet hoxy-quinazolin-4-amine" }, { 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-(4-chlorobenzyl)-1,4-diazepan-1-yl]-6,7-dimethoxy-qu inazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H26ClN5O2/c1-29-19-12-17-18(13-20(19)30-2)25-2 2(26-21(17)24)28-9-3-8-27(10-11-28)14-15-4-6-16(23)7-5-15/h4-7,12-13H,3,8-11,1 4H2,1-2H3,(H2,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FABHEXKBDVVOHZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.1775028" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H26ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.9" }, { 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)N3CCCN(CC3)CC4=CC=C(C=C4)Cl)N)OC" }, { 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)N3CCCN(CC3)CC4=CC=C(C=C4)Cl)N)OC" }, { 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 { 767, 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 "427.1775028" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }