PC-Compounds ::= { { id { id cid 64543698 }, 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 }, element { s, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 10, 17, 9, 14, 11, 15, 6, 19, 25, 7, 10, 7, 13, 20, 17, 10, 12, 16, 11, 12, 18, 21, 22, 23, 24, 15, 26, 27, 28, 29, 18, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 20, 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 }, conformers { { x { { 39771, 10, -4 }, { 83827, 10, -4 }, { 83827, 10, -4 }, { 24067, 10, -4 }, { 47861, 10, -4 }, { 34013, 10, -4 }, { 3808, 10, -3 }, { 57567, 10, -4 }, { 74888, 10, -4 }, { 48907, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 3989, 10, -3 }, { 92888, 10, -4 }, { 92888, 10, -4 }, { 57567, 10, -4 }, { 3308, 10, -3 }, { 66227, 10, -4 }, { 2, 10, 0 }, { 31491, 10, -4 }, { 66227, 10, -4 }, { 34874, 10, -4 }, { 43535, 10, -4 }, { 44906, 10, -4 }, { 20423, 10, -4 }, { 94978, 10, -4 }, { 98996, 10, -4 }, { 98996, 10, -4 }, { 94978, 10, -4 }, { 52198, 10, -4 }, { 26914, 10, -4 }, { 66227, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 25664, 10, -4 } }, y { { 9564, 10, -4 }, { 515, 10, -3 }, { 25844, 10, -4 }, { -16708, 10, -4 }, { -4448, 10, -4 }, { -15663, 10, -4 }, { -6527, 10, -4 }, { 10497, 10, -4 }, { 10497, 10, -4 }, { 5497, 10, -4 }, { 20497, 10, -4 }, { 5497, 10, -4 }, { -23753, 10, -4 }, { 10289, 10, -4 }, { 20705, 10, -4 }, { 20497, 10, -4 }, { 2133, 10, -4 }, { 25497, 10, -4 }, { -25844, 10, -4 }, { -21327, 10, -4 }, { -703, 10, -4 }, { -27397, 10, -4 }, { -28769, 10, -4 }, { -20109, 10, -4 }, { -11692, 10, -4 }, { 4452, 10, -4 }, { 1135, 10, -3 }, { 19644, 10, -4 }, { 26542, 10, -4 }, { 23597, 10, -4 }, { 2781, 10, -4 }, { 31697, 10, -4 }, { -23322, 10, -4 }, { -31508, 10, -4 }, { -28365, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 8, 8, 9, 9, 11, 16 }, aid2 { 10, 17, 7, 10, 13, 17, 12, 16, 11, 12, 18, 18 } } } } } }, 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 { 305, 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 5 }, { 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 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 '00000371E07330004000000000000000000000000001600000003440 0000000000000091C000001E04100000000C2CE5DE06B28792C81408A4032462440082F8A0612A 380888B43EAC980D66A2A4B11B96382AE4D011AAA807B0D0120E20000100000040004000020000 008000000000000000'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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]-N-met hyl-ethanamine" }, { 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiazolyl]-N-met hylethanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]- N-methylethanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]- N-methylethanamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]- N-methyl-ethanamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]ethyl- methyl-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/C14H16N2O2S/c1-9(15-2)11-8-19-14(16-11)10-3-4-12- 13(7-10)18-6-5-17-12/h3-4,7-9,15H,5-6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GIBOEZFNSATSJK-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 { 21, 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 "276.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3)NC" }, { 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 { 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 "276.09324893" } }, count { heavy-atom 19, 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 } } }