PC-Compounds ::= { { id { id cid 56554211 }, 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, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 27, 29, 28, 30, 12, 13, 14, 9, 16, 42, 16, 19, 16, 21, 21, 49, 50, 10, 11, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 40, 41, 17, 18, 22, 43, 23, 44, 20, 25, 21, 26, 24, 45, 24, 46, 27, 47, 28, 48, 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, single, double, single, single, double, single, double, double, single, 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 }, conformers { { x { { 150583, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 72641, 10, -4 }, { 124602, 10, -4 }, { 133263, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 133263, 10, -4 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 84592, 10, -4 }, { 102607, 10, -4 }, { 94636, 10, -4 }, { 83856, 10, -4 }, { 87841, 10, -4 }, { 113388, 10, -4 }, { 109403, 10, -4 }, { 94636, 10, -4 }, { 102607, 10, -4 }, { 111957, 10, -4 }, { 119928, 10, -4 }, { 81301, 10, -4 }, { 119233, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 147292, 10, -4 }, { 46453, 10, -4 }, { 46453, 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 { { 11429, 10, -4 }, { 11671, 10, -4 }, { -8812, 10, -4 }, { -3571, 10, -4 }, { 11429, 10, -4 }, { 11429, 10, -4 }, { -3571, 10, -4 }, { -18571, 10, -4 }, { 6429, 10, -4 }, { 11429, 10, -4 }, { -3571, 10, -4 }, { 6429, 10, -4 }, { -8571, 10, -4 }, { -8571, 10, -4 }, { -3571, 10, -4 }, { 6429, 10, -4 }, { 6429, 10, -4 }, { -8571, 10, -4 }, { 6429, 10, -4 }, { -3571, 10, -4 }, { -8571, 10, -4 }, { 11429, 10, -4 }, { -3571, 10, -4 }, { 6429, 10, -4 }, { 11776, 10, -4 }, { -8917, 10, -4 }, { 6637, 10, -4 }, { -3779, 10, -4 }, { 21671, 10, -4 }, { -3846, 10, -4 }, { 3329, 10, -4 }, { 16179, 10, -4 }, { 16179, 10, -4 }, { -2494, 10, -4 }, { -9397, 10, -4 }, { 5353, 10, -4 }, { 12255, 10, -4 }, { -1332, 10, -3 }, { -1332, 10, -3 }, { -1332, 10, -3 }, { -1332, 10, -3 }, { 17629, 10, -4 }, { 9529, 10, -4 }, { -14771, 10, -4 }, { 17629, 10, -4 }, { -6671, 10, -4 }, { 17976, 10, -4 }, { -15117, 10, -4 }, { -21671, 10, -4 }, { -21671, 10, -4 }, { 21647, 10, -4 }, { 27871, 10, -4 }, { 21695, 10, -4 }, { 1536, 10, -4 }, { -766, 10, -4 }, { -9227, 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, 15, 15, 17, 18, 19, 19, 20, 20, 22, 23, 25, 26, 27 }, aid2 { 16, 19, 16, 21, 17, 18, 22, 23, 20, 25, 21, 26, 24, 24, 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 { 528, 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 2 }, { 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 6 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C2EC19E2633F6F7C81400A003266264008288292127 A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400 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 "N2-[1-[(4-chlorophenyl)methyl]-4-piperidyl]-6,7-dimethoxy- quinazoline-2,4-diamine" }, { 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 "N2-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-6,7-dimethox yquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7- dimethoxyquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimetho xyquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethox y-quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-[1-(4-chlorobenzyl )-4-piperidyl]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/c1-29-19-11-17-18(12-20(19)30-2)26-2 2(27-21(17)24)25-16-7-9-28(10-8-16)13-14-3-5-15(23)6-4-14/h3-6,11-12,16H,7-10, 13H2,1-2H3,(H3,24,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NXVAKIUGXJMEDN-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 { 42, 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)NC3CCN(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)NC3CCN(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 { 855, 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 } } }