PC-Compounds ::= { { id { id cid 55830574 }, 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 }, element { f, f, f, n, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 11, 12, 15, 13, 14, 17, 16, 18, 42, 17, 22, 17, 21, 18, 24, 20, 24, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 41, 19, 20, 23, 26, 25, 43, 25, 44, 27, 45, 29, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 58981, 10, -4 }, { 72641, 10, -4 }, { 68981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 29132, 10, -4 }, { 112651, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 4433, 10, -3 }, { 4067, 10, -3 }, { 2701, 10, -3 }, { -1433, 10, -3 }, { -2433, 10, -3 }, { 567, 10, -3 }, { -3933, 10, -3 }, { -2433, 10, -3 }, { 2067, 10, -3 }, { 3567, 10, -3 }, { -2433, 10, -3 }, { -933, 10, -3 }, { -2933, 10, -3 }, { -1433, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { -2933, 10, -3 }, { 1567, 10, -3 }, { 2067, 10, -3 }, { 3067, 10, -3 }, { -2933, 10, -3 }, { -4433, 10, -3 }, { 15323, 10, -4 }, { 3067, 10, -3 }, { -3933, 10, -3 }, { 36016, 10, -4 }, { 20462, 10, -4 }, { 30878, 10, -4 }, { 3567, 10, -3 }, { -23253, 10, -4 }, { -30156, 10, -4 }, { -4581, 10, -4 }, { -4581, 10, -4 }, { -3408, 10, -3 }, { -3408, 10, -3 }, { -15407, 10, -4 }, { -8504, 10, -4 }, { -8254, 10, -4 }, { -15156, 10, -4 }, { -407, 10, -4 }, { 6496, 10, -4 }, { 257, 10, -3 }, { -2623, 10, -3 }, { -5053, 10, -3 }, { 9124, 10, -4 }, { -4243, 10, -3 }, { 42216, 10, -4 }, { 17341, 10, -4 }, { 33999, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 18, 19, 19, 20, 21, 22, 23, 26, 27 }, aid2 { 17, 22, 17, 21, 18, 24, 20, 24, 19, 20, 23, 26, 25, 25, 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 { 507, 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 10 }, { 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 '00000371E07B81800000000000000000000000000000000000003C58 B1000000000000B1FC00001D00100000000C08C11F143DF0F7C81000A003366764008280293102 A009D8A03864988868A2C0D9D1942408689002C8C8271080000E00000000000200000000000000 040000000000000000'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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluorome thyl)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 "N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-2-(trifluorom ethyl)-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 "N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trif luoromethyl)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 "N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluorome thyl)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 "N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluorome thyl)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-(2-pyrimidyl)piperazino]ethyl-[2-(trifluoromethyl)qui nazolin-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/C19H20F3N7/c20-19(21,22)17-26-15-5-2-1-4-14(15)16 (27-17)23-8-9-28-10-12-29(13-11-28)18-24-6-3-7-25-18/h1-7H,8-13H2,(H,23,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DRKIWBDLBSGFBW-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.17322815" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H20F3N7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1CCNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)C4=NC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1CCNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)C4=NC=CC=N4" }, { 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 { 701, 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 "403.17322815" } }, count { heavy-atom 29, 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 } } }