PC-Compounds ::= { { id { id cid 70104219 }, 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, cl, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 56, 27, 13, 17, 18, 25, 14, 15, 42, 20, 24, 23, 26, 48, 23, 24, 11, 12, 13, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 43, 44, 45, 18, 19, 22, 20, 46, 21, 22, 23, 47, 49, 50, 51, 52, 27, 28, 29, 30, 53, 31, 54, 31, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 10, bottom 16, below 37, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 101299, 10, -4 }, { 45649, 10, -4 }, { 6666, 10, -3 }, { 32087, 10, -4 }, { 32087, 10, -4 }, { 6106, 10, -4 }, { 67007, 10, -4 }, { 66891, 10, -4 }, { 76067, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 32087, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 40747, 10, -4 }, { 40747, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 49407, 10, -4 }, { 67007, 10, -4 }, { 76067, 10, -4 }, { 32087, 10, -4 }, { 75493, 10, -4 }, { 75377, 10, -4 }, { 8421, 10, -3 }, { 83979, 10, -4 }, { 92812, 10, -4 }, { 92697, 10, -4 }, { 23426, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 37456, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 736, 10, -4 }, { 43847, 10, -4 }, { 46116, 10, -4 }, { 37647, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 61486, 10, -4 }, { 81425, 10, -4 }, { 25887, 10, -4 }, { 32087, 10, -4 }, { 38287, 10, -4 }, { 84282, 10, -4 }, { 83908, 10, -4 }, { 98217, 10, -4 }, { 55649, 10, -4 } }, y { { 5999, 10, -4 }, { 11162, 10, -3 }, { 64, 10, -2 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 81744, 10, -4 }, { 57091, 10, -4 }, { 26398, 10, -4 }, { 41536, 10, -4 }, { 71744, 10, -4 }, { 66744, 10, -4 }, { 81744, 10, -4 }, { 66744, 10, -4 }, { 71744, 10, -4 }, { 86744, 10, -4 }, { 71744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 56744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 36744, 10, -4 }, { 36398, 10, -4 }, { 51953, 10, -4 }, { 26745, 10, -4 }, { 21299, 10, -4 }, { 11299, 10, -4 }, { 26198, 10, -4 }, { 62, 10, -2 }, { 21098, 10, -4 }, { 11099, 10, -4 }, { 65544, 10, -4 }, { 61995, 10, -4 }, { 61995, 10, -4 }, { 80668, 10, -4 }, { 87571, 10, -4 }, { 63644, 10, -4 }, { 72821, 10, -4 }, { 65918, 10, -4 }, { 91494, 10, -4 }, { 91494, 10, -4 }, { 84844, 10, -4 }, { 66375, 10, -4 }, { 74844, 10, -4 }, { 77114, 10, -4 }, { 62944, 10, -4 }, { 30544, 10, -4 }, { 23361, 10, -4 }, { 55073, 10, -4 }, { 26745, 10, -4 }, { 20544, 10, -4 }, { 26745, 10, -4 }, { 32398, 10, -4 }, { 0, 10, 0 }, { 24136, 10, -4 }, { 11162, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 13, 17, 17, 18, 19, 20, 21, 21, 26, 26, 27, 28, 29, 30 }, aid2 { 20, 24, 23, 24, 16, 18, 19, 22, 20, 21, 22, 23, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 541, 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 3 }, { 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 '00000371E07BB1000600000000000000000000000000000000003C78 81000000000000B1F400001F02100000000D1EE19E2E37F6F6C81400A003266364008288293127 A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404102000240004080820400 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 "N-(4-chloro-2-fluoro-phenyl)-6-methoxy-7-[1-(4-piperidyl)e thoxy]quinazolin-4-amine;hydrochloride" }, { 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 "N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[1-(4-piperidinyl) ethoxy]-4-quinazolinamine;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-piperidi n-4-ylethoxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-yle thoxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-(1-piperidi n-4-ylethoxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-chloro-2-fluoro-phenyl)-[6-methoxy-7-[1-(4-piperidyl)et hoxy]quinazolin-4-yl]amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24ClFN4O2.ClH/c1-13(14-5-7-25-8-6-14)30-21-11 -19-16(10-20(21)29-2)22(27-12-26-19)28-18-4-3-15(23)9-17(18)24;/h3-4,9-14,25H, 5-8H2,1-2H3,(H,26,27,28);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JFZFQXOJBRFLFQ-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 "466.1338596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25Cl2FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC. Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC. Cl" }, { 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 { 683, 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 "466.1338596" } }, count { heavy-atom 31, 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 2, tautomers -1 } } }