PC-Compounds ::= { { id { id cid 56575342 }, 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 }, element { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 26, 26, 11, 12, 13, 13, 17, 16, 18, 40, 18, 22, 20, 22, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 15, 37, 16, 38, 17, 39, 19, 20, 21, 23, 24, 41, 26, 25, 42, 25, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 75196, 10, -4 }, { 79181, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 } }, y { { 375, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 7153, 10, -4 }, { 225, 10, -2 }, { 27847, 10, -4 }, { 12292, 10, -4 }, { 22708, 10, -4 }, { 275, 10, -2 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -4225, 10, -3 }, { -4225, 10, -3 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -1275, 10, -3 }, { -1275, 10, -3 }, { -44, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { 954, 10, -4 }, { 34046, 10, -4 }, { 9171, 10, -4 }, { 25829, 10, -4 }, { 213, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 13, 14, 15, 16, 18, 19, 19, 20, 21, 23, 24 }, aid2 { 13, 17, 18, 22, 20, 22, 14, 15, 16, 17, 19, 20, 21, 23, 24, 25, 25 } } } } } }, 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 { 446, 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 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 '00000371E07B81800000000000000000000000000000000000003C58 B1000000000000B1FC00001D00100000000C08C11F143DF0F7C81000A003366764008280293112 A009D8203874988868E2C0D9D1942408689002C8C8271080000E00000000000200000000000000 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 "2-(difluoromethyl)-N-[6-(1-piperidyl)-3-pyridyl]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 "2-(difluoromethyl)-N-[6-(1-piperidinyl)-3-pyridinyl]-4-qui nazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(difluoromethyl)-N-(6-piperidin-1-ylpyridin-3-yl) 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 "2-(difluoromethyl)-N-(6-piperidin-1-ylpyridin-3-yl)quinazo lin-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 "2-[bis(fluoranyl)methyl]-N-(6-piperidin-1-ylpyridin-3-yl)q uinazolin-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-(difluoromethyl)quinazolin-4-yl]-(6-piperidino-3-pyridy 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/C19H19F2N5/c20-17(21)19-24-15-7-3-2-6-14(15)18(25 -19)23-13-8-9-16(22-12-13)26-10-4-1-5-11-26/h2-3,6-9,12,17H,1,4-5,10-11H2,(H,2 3,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SWTKAJANVUJDNV-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 { 43, 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 "355.16085195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H19F2N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)C2=NC=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)C2=NC=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C(F)F" }, { 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 { 539, 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 "355.16085195" } }, count { heavy-atom 26, 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 } } }