PC-Compounds ::= { { id { id cid 62545161 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 12, 16, 19, 17, 20, 6, 9, 26, 10, 11, 7, 8, 21, 8, 22, 23, 24, 25, 10, 27, 28, 12, 13, 29, 14, 15, 16, 30, 18, 31, 17, 18, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3917, 10, -3 }, { 37891, 10, -4 }, { 33292, 10, -4 }, { 32247, 10, -4 }, { 24157, 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 }, { 39081, 10, -4 }, { 38207, 10, -4 }, { 29529, 10, -4 }, { 19697, 10, -4 }, { 2069, 10, -3 }, { 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 { { 12564, 10, -4 }, { -32825, 10, -4 }, { -42825, 10, -4 }, { 29789, 10, -4 }, { 3053, 10, -4 }, { 3788, 10, -3 }, { 47825, 10, -4 }, { 41947, 10, -4 }, { 20654, 10, -4 }, { 12564, 10, -4 }, { -2825, 10, -4 }, { 3053, 10, -4 }, { -12825, 10, -4 }, { -17825, 10, -4 }, { -17825, 10, -4 }, { -27825, 10, -4 }, { -32825, 10, -4 }, { -27825, 10, -4 }, { -27825, 10, -4 }, { -47825, 10, -4 }, { 40101, 10, -4 }, { 49534, 10, -4 }, { 53397, 10, -4 }, { 46254, 10, -4 }, { 36807, 10, -4 }, { 30437, 10, -4 }, { 24121, 10, -4 }, { 16194, 10, -4 }, { 1137, 10, -4 }, { -14725, 10, -4 }, { -14725, 10, -4 }, { -30925, 10, -4 }, { -22455, 10, -4 }, { -24725, 10, -4 }, { -33194, 10, -4 }, { -53194, 10, -4 }, { -50925, 10, -4 }, { -42455, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 13, 13, 14, 15, 16, 17 }, aid2 { 10, 12, 10, 11, 12, 14, 15, 16, 18, 17, 18 } } } } } }, 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 { 314, 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 '00000371E07330004000000000000000000018000001600000003000 0000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A 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 "N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]cyclopropan 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 "N-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]cyclopropan amine" }, { 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-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl ]cyclopropanamine" }, { 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-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]cyclop ropanamine" }, { 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-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]cyclop ropanamine" }, { 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 "cyclopropyl-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18N2O2S/c1-18-13-6-3-10(7-14(13)19-2)12-9-20- 15(17-12)8-16-11-4-5-11/h3,6-7,9,11,16H,4-5,8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PACPTMUCBJEZLR-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 { 25, 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 "290.10889899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.4" }, { 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)CNC3CC3)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)CNC3CC3)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 "290.10889899" } }, 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 } } }