PC-Compounds ::= { { id { id cid 57523681 }, 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 }, element { f, o, o, 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 }, isotope { { aid 34, value 3 }, { aid 35, value 3 }, { aid 36, value 3 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 19, 12, 21, 14, 22, 5, 9, 16, 18, 19, 8, 9, 11, 10, 16, 13, 15, 18, 12, 23, 14, 14, 24, 17, 25, 26, 19, 20, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63118, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 54632, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 63465, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72067, 10, -4 }, { 72641, 10, -4 }, { 71951, 10, -4 }, { 54747, 10, -4 }, { 63233, 10, -4 }, { 80553, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 77472, 10, -4 }, { 77998, 10, -4 }, { 49414, 10, -4 }, { 83715, 10, -4 }, { 85886, 10, -4 }, { 77391, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 3486, 10, -3 } }, y { { 38272, 10, -4 }, { -2072, 10, -4 }, { -22072, 10, -4 }, { -22419, 10, -4 }, { -1728, 10, -3 }, { 23173, 10, -4 }, { -7072, 10, -4 }, { -1725, 10, -4 }, { -17072, 10, -4 }, { 8274, 10, -4 }, { -2072, 10, -4 }, { -7072, 10, -4 }, { -22072, 10, -4 }, { -17072, 10, -4 }, { 13374, 10, -4 }, { -6864, 10, -4 }, { 23373, 10, -4 }, { 13174, 10, -4 }, { 28273, 10, -4 }, { 28473, 10, -4 }, { -7072, 10, -4 }, { -32072, 10, -4 }, { 4128, 10, -4 }, { -28272, 10, -4 }, { 10336, 10, -4 }, { -3743, 10, -4 }, { 10012, 10, -4 }, { 2314, 10, -3 }, { 31635, 10, -4 }, { 33806, 10, -4 }, { -1703, 10, -4 }, { -10172, 10, -4 }, { -12441, 10, -4 }, { -38272, 10, -4 }, { -32072, 10, -4 }, { -32072, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 13, 15, 17 }, aid2 { 5, 9, 16, 18, 19, 8, 9, 11, 16, 13, 15, 18, 12, 14, 14, 17, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 373, 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 0 }, { 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 3 }, { 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 '00000371C07B31000000000000000000000000000000000000003C58 80000000000000B1FC00001F00080000000C0CC19E0E3EC6F2081400A20334674400928C2031A2 2010D8203EEC980D26E2C4B19B84B02A66C819CAE807B0D0F10EA0400102000240004080020400 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 "4-(6-fluoro-5-methyl-3-pyridyl)-6-methoxy-7-(tritritiometh oxy)cinnoline" }, { 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 "4-(6-fluoro-5-methyl-3-pyridinyl)-6-methoxy-7-(tritritiome thoxy)cinnoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6-fluoro-5-methylpyridin-3-yl)-6-methoxy-7-(tritritiome thoxy)cinnoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6-fluoro-5-methylpyridin-3-yl)-6-methoxy-7-(tritritiome thoxy)cinnoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6-fluoranyl-5-methyl-pyridin-3-yl)-6-methoxy-7-(tritrit iomethoxy)cinnoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6-fluoro-5-methyl-3-pyridyl)-6-methoxy-7-(tritritiometh oxy)cinnoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H14FN3O2/c1-9-4-10(7-18-16(9)17)12-8-19-20-13- 6-15(22-3)14(21-2)5-11(12)13/h4-8H,1-3H3/i3T3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GGRQWRSALXCWCF-FKNOOYIJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 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 "305.13167761" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[3H]C([3H])([3H])OC1=C(C=C2C(=C1)N=NC=C2C3=CN=C(C(=C3)C)F) 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 { 571, 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 "305.13167761" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers -1 } } }