PC-Compounds ::= { { id { id cid 70454269 }, 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 }, element { f, o, o, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 17, 28, 30, 29, 31, 11, 13, 16, 12, 14, 15, 16, 20, 16, 22, 17, 40, 41, 22, 47, 48, 12, 17, 32, 33, 34, 14, 35, 36, 37, 38, 18, 19, 23, 24, 39, 21, 26, 22, 27, 25, 42, 25, 43, 45, 28, 44, 29, 46, 29, 49, 50, 51, 52, 53, 54 }, order { single, double, 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, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 17, below 32, 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 }, conformers { { x { { 115942, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 84592, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 101913, 10, -4 }, { 98622, 10, -4 }, { 103991, 10, -4 }, { 129972, 10, -4 }, { 115942, 10, -4 }, { 46453, 10, -4 }, { 129972, 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 { { 155, 10, -3 }, { -1845, 10, -3 }, { 1792, 10, -4 }, { -18692, 10, -4 }, { 155, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { -1345, 10, -3 }, { -1845, 10, -3 }, { -2845, 10, -3 }, { -345, 10, -3 }, { 155, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { 1655, 10, -3 }, { -345, 10, -3 }, { -1345, 10, -3 }, { 1155, 10, -3 }, { 2655, 10, -3 }, { -345, 10, -3 }, { -1345, 10, -3 }, { -1845, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { 2655, 10, -3 }, { 1897, 10, -4 }, { -18797, 10, -4 }, { -3242, 10, -4 }, { -13658, 10, -4 }, { 11791, 10, -4 }, { -13725, 10, -4 }, { -655, 10, -3 }, { -4276, 10, -4 }, { 2627, 10, -4 }, { 17376, 10, -4 }, { 10473, 10, -4 }, { 213, 10, -2 }, { 213, 10, -2 }, { 2965, 10, -3 }, { -2465, 10, -3 }, { -1535, 10, -3 }, { 1345, 10, -3 }, { 3775, 10, -3 }, { 8096, 10, -4 }, { 2965, 10, -3 }, { -24996, 10, -4 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { 11768, 10, -4 }, { 17991, 10, -4 }, { 11815, 10, -4 }, { -8344, 10, -4 }, { -10646, 10, -4 }, { -19106, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 15, 15, 18, 19, 20, 20, 21, 21, 23, 24, 26, 27, 28 }, aid2 { 16, 20, 16, 22, 17, 18, 19, 23, 24, 21, 26, 22, 27, 25, 25, 28, 29, 29 } } } } } }, 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 { 63, 10, 1 } }, { 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 9 }, { 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 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 '00000371E07BB1000000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C2CC19E0E33F6F7481400A803277274008288292122 A0099821BEEC988D6EAAC4F9FB94342A6ED01BCAE827B0D0130E20400102000240004080020400 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 "1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-(2-fluoropheny l)piperazine-2-carboxamide" }, { 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 "1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-fluorophenyl )-2-piperazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(2-fluorophenyl )piperazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(2-fluorophenyl )piperazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-4-(2-fluorophen yl)piperazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-(2-fluoropheny l)piperazine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23FN6O3/c1-30-17-9-12-14(10-18(17)31-2)25-21( 26-19(12)23)28-8-7-27(11-16(28)20(24)29)15-6-4-3-5-13(15)22/h3-6,9-10,16H,7-8, 11H2,1-2H3,(H2,24,29)(H2,23,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GXRMHDXUHWSWLE-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 { 23, 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 "426.18156678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23FN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.4" }, { 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)N3CCN(CC3C(=O)N)C4=CC=CC=C4F)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)N3CCN(CC3C(=O)N)C4=CC=CC=C4F)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 { 12, 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 "426.18156678" } }, 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 1, tautomers -1 } } }