PC-Compounds ::= { { id { id cid 64542879 }, 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 }, element { s, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 11, 13, 20, 20, 16, 20, 18, 21, 8, 17, 26, 9, 11, 9, 10, 22, 13, 23, 24, 25, 12, 14, 15, 27, 16, 28, 19, 29, 18, 30, 31, 32, 19, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 22, 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 }, conformers { { x { { 62731, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 4783, 10, -3 }, { 46551, 10, -4 }, { 43763, 10, -4 }, { 49641, 10, -4 }, { 33818, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 41953, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 49929, 10, -4 }, { 3317, 10, -3 }, { 27652, 10, -4 }, { 34466, 10, -4 }, { 53997, 10, -4 }, { 63285, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 46969, 10, -4 }, { 38308, 10, -4 }, { 36937, 10, -4 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 } }, y { { 8026, 10, -4 }, { -27852, 10, -4 }, { -12852, 10, -4 }, { -27852, 10, -4 }, { -37852, 10, -4 }, { 34762, 10, -4 }, { 8026, 10, -4 }, { 25626, 10, -4 }, { 17536, 10, -4 }, { 24581, 10, -4 }, { 2148, 10, -4 }, { -7852, 10, -4 }, { 17536, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { -22852, 10, -4 }, { 42852, 10, -4 }, { -27852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { -42852, 10, -4 }, { 26275, 10, -4 }, { 30747, 10, -4 }, { 23933, 10, -4 }, { 18415, 10, -4 }, { 3541, 10, -3 }, { 22552, 10, -4 }, { -9752, 10, -4 }, { -9752, 10, -4 }, { 46496, 10, -4 }, { 47868, 10, -4 }, { 39208, 10, -4 }, { -25952, 10, -4 }, { -29052, 10, -4 }, { -48222, 10, -4 }, { -45952, 10, -4 }, { -37483, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 12, 12, 14, 15, 16, 18 }, aid2 { 11, 13, 9, 11, 10, 13, 14, 15, 16, 19, 18, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 325, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07331804000000000000000000000000001600000003000 0000000000000001C000001F04100000000C2CC5DE16B28792C81408A4032462440082F8A0612A 380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[3-(difluoromethoxy)-4-methoxy-phenyl]thiazol-4-yl]-N -methyl-ethanamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]-4-thiazolyl]-N- methylethanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-4-y l]-N-methylethanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-4-y l]-N-methylethanamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[3-[bis(fluoranyl)methoxy]-4-methoxy-phenyl]-1,3-thia zol-4-yl]-N-methyl-ethanamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[3-(difluoromethoxy)-4-methoxy-phenyl]thiazol-4-yl]et hyl-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H16F2N2O2S/c1-8(17-2)10-7-21-13(18-10)9-4-5-11 (19-3)12(6-9)20-14(15)16/h4-8,14,17H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YVHLOLADGKQHMU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "314.09005526" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16F2N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC(F)F)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC(F)F)NC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 716, 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 "314.09005526" } }, count { heavy-atom 21, 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 } } }