PC-Compounds ::= { { id { id cid 63095921 }, 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 }, element { s, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 17, 13, 19, 14, 20, 6, 7, 24, 9, 16, 9, 10, 21, 8, 22, 23, 11, 12, 25, 26, 27, 13, 28, 15, 29, 14, 15, 30, 17, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 21, 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, 38, 39, 40 }, conformers { { x { { 63871, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80052, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 82839, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 66592, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57932, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 63317, 10, -4 }, { 77824, 10, -4 }, { 86484, 10, -4 }, { 87855, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -24139, 10, -4 }, { 36739, 10, -4 }, { 26739, 10, -4 }, { -3261, 10, -4 }, { -24139, 10, -4 }, { -8261, 10, -4 }, { 6739, 10, -4 }, { 11739, 10, -4 }, { -18261, 10, -4 }, { -3261, 10, -4 }, { 21739, 10, -4 }, { 6739, 10, -4 }, { 26739, 10, -4 }, { 21739, 10, -4 }, { 11739, 10, -4 }, { -33649, 10, -4 }, { -33649, 10, -4 }, { -41739, 10, -4 }, { 41739, 10, -4 }, { 21739, 10, -4 }, { -11361, 10, -4 }, { 5663, 10, -4 }, { 12565, 10, -4 }, { -6361, 10, -4 }, { -863, 10, -3 }, { -161, 10, -4 }, { 2109, 10, -4 }, { 24839, 10, -4 }, { 539, 10, -4 }, { 8639, 10, -4 }, { -38665, 10, -4 }, { -45384, 10, -4 }, { -46755, 10, -4 }, { -38095, 10, -4 }, { 3637, 10, -3 }, { 44839, 10, -4 }, { 47109, 10, -4 }, { 27109, 10, -4 }, { 18639, 10, -4 }, { 1637, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 8, 8, 11, 12, 13, 14, 16 }, aid2 { 9, 17, 9, 16, 10, 11, 12, 13, 15, 14, 15, 17 } } } } } }, 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 { 293, 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 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 '00000371E07330004000000000000000000000000001600000003000 0000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A 380888943EAC880D6622A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000 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 "N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylthiazol-2-yl)et hanamine" }, { 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 "N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-2-thiazolyl)et hanamine" }, { 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 "N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-1,3-thi azol-2-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 "N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2- 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 "N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2- 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-(4-methylthiazol-2-yl)ethyl-veratryl-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/C15H20N2O2S/c1-10-9-20-15(17-10)11(2)16-8-12-5-6- 13(18-3)14(7-12)19-4/h5-7,9,11,16H,8H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BQQWNBRDOKESSR-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 { 26, 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 "292.12454906" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H20N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)C(C)NCC2=CC(=C(C=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)C(C)NCC2=CC(=C(C=C2)OC)OC" }, { 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 "292.12454906" } }, count { heavy-atom 20, 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 } } }