PC-Compounds ::= { { id { id cid 64435575 }, 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, 41 }, element { s, o, o, n, n, c, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 13, 17, 20, 18, 21, 9, 10, 29, 11, 12, 7, 8, 9, 22, 8, 23, 24, 25, 26, 27, 28, 11, 30, 31, 13, 14, 32, 15, 16, 17, 33, 19, 34, 18, 19, 35, 36, 37, 38, 39, 40, 41 }, 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, single, double, single, single, double, 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, 41 }, conformers { { x { { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3917, 10, -3 }, { 37891, 10, -4 }, { 3736, 10, -3 }, { 4545, 10, -3 }, { 36314, 10, -4 }, { 33292, 10, -4 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 42178, 10, -4 }, { 4991, 10, -3 }, { 48917, 10, -4 }, { 37814, 10, -4 }, { 3013, 10, -3 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 45336, 10, -4 }, { 29963, 10, -4 }, { 30796, 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 { { 7996, 10, -4 }, { -37392, 10, -4 }, { -47392, 10, -4 }, { 25222, 10, -4 }, { -1515, 10, -4 }, { 42447, 10, -4 }, { 48325, 10, -4 }, { 52392, 10, -4 }, { 33312, 10, -4 }, { 16086, 10, -4 }, { 7996, 10, -4 }, { -7392, 10, -4 }, { -1515, 10, -4 }, { -17392, 10, -4 }, { -22392, 10, -4 }, { -22392, 10, -4 }, { -32392, 10, -4 }, { -37392, 10, -4 }, { -32392, 10, -4 }, { -32392, 10, -4 }, { -52392, 10, -4 }, { 38545, 10, -4 }, { 44018, 10, -4 }, { 53465, 10, -4 }, { 58408, 10, -4 }, { 52825, 10, -4 }, { 36779, 10, -4 }, { 28852, 10, -4 }, { 2587, 10, -3 }, { 19553, 10, -4 }, { 11626, 10, -4 }, { -343, 10, -3 }, { -19292, 10, -4 }, { -19292, 10, -4 }, { -35492, 10, -4 }, { -27023, 10, -4 }, { -29292, 10, -4 }, { -37762, 10, -4 }, { -57762, 10, -4 }, { -55492, 10, -4 }, { -47023, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 12, 14, 14, 15, 16, 17, 18 }, aid2 { 11, 13, 11, 12, 13, 15, 16, 17, 19, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 327, 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 '00000371E07B30004000000000000000000018000001600000003000 0000000000000001C000001E04100000000D0CC5DE06B28792C81408A4032462440082F8A0612A 380888B43EAC980D66A2A4B11B94302A64D011AAA807B0D0B30E20000100000040004000020000 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-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]meth yl]methanamine" }, { 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-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]meth yl]methanamine" }, { 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-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiaz ol-2-yl]methyl]methanamine" }, { 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-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl ]methyl]methanamine" }, { 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-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl ]methyl]methanamine" }, { 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 "cyclopropylmethyl-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]me thyl]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/C16H20N2O2S/c1-19-14-6-5-12(7-15(14)20-2)13-10-21 -16(18-13)9-17-8-11-3-4-11/h5-7,10-11,17H,3-4,8-9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HFTNRLXKKVECDX-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 { 27, 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 "304.12454906" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)CNCC3CC3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)CNCC3CC3)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 "304.12454906" } }, count { heavy-atom 21, 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 } } }