PC-Compounds ::= { { id { id cid 62646240 }, 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, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 13, 16, 19, 17, 20, 6, 29, 30, 9, 11, 7, 8, 21, 9, 22, 23, 10, 24, 25, 26, 27, 28, 12, 13, 14, 15, 31, 16, 32, 18, 33, 17, 18, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, 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 { { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 33292, 10, -4 }, { 37891, 10, -4 }, { 3917, 10, -3 }, { 35103, 10, -4 }, { 49116, 10, -4 }, { 40981, 10, -4 }, { 53183, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 41692, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 48683, 10, -4 }, { 55131, 10, -4 }, { 58847, 10, -4 }, { 55705, 10, -4 }, { 47519, 10, -4 }, { 35814, 10, -4 }, { 27126, 10, -4 }, { 59967, 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 { { 14704, 10, -4 }, { -30684, 10, -4 }, { -40684, 10, -4 }, { 4002, 10, -3 }, { 5194, 10, -4 }, { 3193, 10, -3 }, { 22795, 10, -4 }, { 32975, 10, -4 }, { 14704, 10, -4 }, { 42111, 10, -4 }, { -684, 10, -4 }, { -10684, 10, -4 }, { 5194, 10, -4 }, { -15684, 10, -4 }, { -15684, 10, -4 }, { -25684, 10, -4 }, { -30684, 10, -4 }, { -25684, 10, -4 }, { -25684, 10, -4 }, { -45684, 10, -4 }, { 37594, 10, -4 }, { 26262, 10, -4 }, { 18335, 10, -4 }, { 2679, 10, -3 }, { 31475, 10, -4 }, { 39589, 10, -4 }, { 47775, 10, -4 }, { 44633, 10, -4 }, { 45684, 10, -4 }, { 39372, 10, -4 }, { 3278, 10, -4 }, { -12584, 10, -4 }, { -12584, 10, -4 }, { -28784, 10, -4 }, { -20315, 10, -4 }, { -22584, 10, -4 }, { -31054, 10, -4 }, { -51053, 10, -4 }, { -48784, 10, -4 }, { -40315, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 11, 12, 12, 14, 15, 16, 17 }, aid2 { 9, 13, 9, 11, 4, 13, 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 { 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 0000000000000001C000001E04100000000C2CC5DE06B28792481408A4032462440082F8A0612A 380888B436AC980D26A2A4F11B84302A64D011AAA807B0D0B30E20000100000040004000020000 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-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]butan-2-amine" }, { 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-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2-butanamine" }, { 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-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-2-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 "1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-2-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 "1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-2-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 "1-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]propylamine" }, { 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/c1-4-11(16)8-15-17-12(9-20-15)10-5-6- 13(18-2)14(7-10)19-3/h5-7,9,11H,4,8,16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZNMHHVYEXJJFDV-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 "CCC(CC1=NC(=CS1)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 "CCC(CC1=NC(=CS1)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 "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 } } }