PC-Compounds ::= { { id { id cid 60672117 }, 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, 8, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 12, 16, 19, 17, 20, 6, 7, 27, 9, 11, 8, 21, 22, 9, 23, 24, 13, 25, 26, 12, 11, 14, 15, 28, 29, 30, 31, 16, 32, 18, 33, 17, 18, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 } }, 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 { { 54071, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3917, 10, -3 }, { 37891, 10, -4 }, { 33292, 10, -4 }, { 35103, 10, -4 }, { 3736, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 31482, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 425, 10, -2 }, { 41667, 10, -4 }, { 45336, 10, -4 }, { 54625, 10, -4 }, { 36498, 10, -4 }, { 27838, 10, -4 }, { 26466, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -587, 10, -4 }, { -36465, 10, -4 }, { -46465, 10, -4 }, { 26149, 10, -4 }, { -587, 10, -4 }, { 34239, 10, -4 }, { 17014, 10, -4 }, { 43375, 10, -4 }, { 8924, 10, -4 }, { -16465, 10, -4 }, { -6465, 10, -4 }, { 8924, 10, -4 }, { 51465, 10, -4 }, { -21465, 10, -4 }, { -21465, 10, -4 }, { -31465, 10, -4 }, { -36465, 10, -4 }, { -31465, 10, -4 }, { -31465, 10, -4 }, { -51465, 10, -4 }, { 37706, 10, -4 }, { 29779, 10, -4 }, { 20481, 10, -4 }, { 12554, 10, -4 }, { 39908, 10, -4 }, { 47835, 10, -4 }, { 26797, 10, -4 }, { 13939, 10, -4 }, { 55109, 10, -4 }, { 56481, 10, -4 }, { 47821, 10, -4 }, { -18365, 10, -4 }, { -18365, 10, -4 }, { -34565, 10, -4 }, { -26096, 10, -4 }, { -28365, 10, -4 }, { -36834, 10, -4 }, { -56834, 10, -4 }, { -54565, 10, -4 }, { -46096, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 10, 10, 14, 15, 16, 17 }, aid2 { 11, 12, 9, 11, 12, 14, 15, 16, 18, 17, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 281, 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 7 }, { 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 0000000000000001C000001E04100000000C0CC5DE06B28792C81408A4032462440082F8A0612A 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 "N-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]propan-1-am ine" }, { 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-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methyl]-1-propanam ine" }, { 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-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl ]propan-1-amine" }, { 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-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan -1-amine" }, { 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-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan -1-amine" }, { 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 "[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl-propyl-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/c1-4-7-16-9-12-10-20-15(17-12)11-5-6- 13(18-2)14(8-11)19-3/h5-6,8,10,16H,4,7,9H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XIOWTDAVVXDLBG-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 { 29, 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 "CCCNCC1=CSC(=N1)C2=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 "CCCNCC1=CSC(=N1)C2=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 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }