PC-Compounds ::= { { id { id cid 69892475 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 22, 22, 22 }, aid2 { 12, 14, 15, 22, 7, 11, 13, 17, 21, 20, 21, 20, 43, 44, 8, 12, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 36, 15, 16, 19, 17, 37, 18, 19, 20, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, 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, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 80785, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 95319, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 86118, 10, -4 }, { 7538, 10, -3 } }, y { { 1754, 10, -4 }, { -18246, 10, -4 }, { 11754, 10, -4 }, { 2101, 10, -4 }, { -13454, 10, -4 }, { -28592, 10, -4 }, { 16754, 10, -4 }, { 26754, 10, -4 }, { 31754, 10, -4 }, { 26754, 10, -4 }, { 16754, 10, -4 }, { 11754, 10, -4 }, { 1754, 10, -4 }, { -3246, 10, -4 }, { -13246, 10, -4 }, { 1754, 10, -4 }, { -3246, 10, -4 }, { -13246, 10, -4 }, { -18246, 10, -4 }, { -18593, 10, -4 }, { -3038, 10, -4 }, { -28246, 10, -4 }, { 10554, 10, -4 }, { 25677, 10, -4 }, { 3258, 10, -3 }, { 36503, 10, -4 }, { 36503, 10, -4 }, { 3258, 10, -3 }, { 25677, 10, -4 }, { 1783, 10, -3 }, { 10928, 10, -4 }, { 10677, 10, -4 }, { 1758, 10, -3 }, { 1754, 10, -4 }, { -4446, 10, -4 }, { 1754, 10, -4 }, { 7954, 10, -4 }, { -24446, 10, -4 }, { 83, 10, -4 }, { -28246, 10, -4 }, { -34446, 10, -4 }, { -28246, 10, -4 }, { -31754, 10, -4 }, { -3163, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 14, 14, 15, 16, 17, 18, 18 }, aid2 { 17, 21, 20, 21, 12, 15, 16, 19, 17, 18, 19, 20 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 357, 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 6 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 80000000000000B1F000001E00100000000C2CE19E0637F6F7481400A003266364008288293122 A001D8203EEC988F2EA2C4F8DB873C2AEEC01BDAE827B0D0130E20400102000240004080020400 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 "6-methoxy-7-[(1-methyl-2-piperidyl)methoxy]quinazolin-4-am ine" }, { 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 "6-methoxy-7-[(1-methyl-2-piperidinyl)methoxy]-4-quinazolin amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-7-[(1-methylpiperidin-2-yl)methoxy]quinazolin-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 "6-methoxy-7-[(1-methylpiperidin-2-yl)methoxy]quinazolin-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 "6-methoxy-7-[(1-methylpiperidin-2-yl)methoxy]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 "[6-methoxy-7-[(1-methyl-2-piperidyl)methoxy]quinazolin-4-y l]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/C16H22N4O2/c1-20-6-4-3-5-11(20)9-22-15-8-13-12(7- 14(15)21-2)16(17)19-10-18-13/h7-8,10-11H,3-6,9H2,1-2H3,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CXFREZLNRAQXKI-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 { 21, 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 "302.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCCCC1COC2=C(C=C3C(=C2)N=CN=C3N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCCCC1COC2=C(C=C3C(=C2)N=CN=C3N)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 { 735, 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 "302.17427596" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }