PC-Compounds ::= { { id { id cid 64544472 }, 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 }, element { s, o, o, n, n, 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, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 11, 14, 17, 15, 18, 7, 9, 6, 27, 28, 7, 10, 19, 11, 9, 12, 13, 20, 21, 22, 23, 14, 24, 16, 25, 15, 16, 26, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 19, 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 }, conformers { { x { { 54071, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 3917, 10, -3 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 25158, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 31459, 10, -4 }, { 2451, 10, -3 }, { 18992, 10, -4 }, { 25806, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 35526, 10, -4 }, { 45336, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 9563, 10, -4 }, { -26315, 10, -4 }, { -36315, 10, -4 }, { 9563, 10, -4 }, { 36299, 10, -4 }, { 27164, 10, -4 }, { 19073, 10, -4 }, { -6315, 10, -4 }, { 3685, 10, -4 }, { 26118, 10, -4 }, { 19073, 10, -4 }, { -11315, 10, -4 }, { -11315, 10, -4 }, { -21315, 10, -4 }, { -26315, 10, -4 }, { -21315, 10, -4 }, { -21315, 10, -4 }, { -41315, 10, -4 }, { 3218, 10, -3 }, { 32284, 10, -4 }, { 2547, 10, -3 }, { 19952, 10, -4 }, { 24089, 10, -4 }, { -8215, 10, -4 }, { -8215, 10, -4 }, { -24415, 10, -4 }, { 41315, 10, -4 }, { 36947, 10, -4 }, { -15946, 10, -4 }, { -18215, 10, -4 }, { -26684, 10, -4 }, { -46684, 10, -4 }, { -44415, 10, -4 }, { -35946, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 7, 8, 8, 12, 13, 14, 15 }, aid2 { 9, 11, 7, 9, 5, 11, 12, 13, 14, 16, 15, 16 } } } } } }, 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 { 267, 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 5 }, { 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 4 }, { 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 '00000371E07330004000000000000000000000000001600000003000 0000000000000001C000001E04100000000C2CC5DE06B28792481408A4032462440082F8A0612A 380888B436AC980D66A2A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000 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-(3,4-dimethoxyphenyl)thiazol-4-yl]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-(3,4-dimethoxyphenyl)-4-thiazolyl]ethanamine" }, { 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-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamine" }, { 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-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamine" }, { 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-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]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-(3,4-dimethoxyphenyl)thiazol-4-yl]ethylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H16N2O2S/c1-8(14)10-7-18-13(15-10)9-4-5-11(16- 2)12(6-9)17-3/h4-8H,14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AAPPQLZRBYOQDP-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 { 19, 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 "264.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.35" }, { 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)N" }, { 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)N" }, { 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 { 856, 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 "264.09324893" } }, count { heavy-atom 18, 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 } } }