PC-Compounds ::= { { id { id cid 49712044 }, 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, 42 }, element { s, s, o, n, n, c, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 21, 21, 22 }, aid2 { 11, 22, 18, 20, 12, 12, 20, 31, 19, 20, 7, 8, 11, 12, 9, 23, 24, 10, 25, 26, 10, 27, 28, 29, 30, 13, 21, 32, 15, 16, 33, 34, 17, 35, 36, 18, 37, 38, 19, 39, 40, 19, 22, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, double, 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, 42 }, conformers { { x { { 88833, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 87129, 10, -4 }, { 77619, 10, -4 }, { 93007, 10, -4 }, { 87129, 10, -4 }, { 79698, 10, -4 }, { 67619, 10, -4 }, { 73007, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 78007, 10, -4 }, { 87789, 10, -4 }, { 84608, 10, -4 }, { 92499, 10, -4 }, { 7633, 10, -3 }, { 71453, 10, -4 }, { 97615, 10, -4 }, { 97615, 10, -4 }, { 92499, 10, -4 }, { 84608, 10, -4 }, { 65719, 10, -4 }, { 66841, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 75485, 10, -4 }, { 92397, 10, -4 } }, y { { -10242, 10, -4 }, { 4219, 10, -4 }, { -5054, 10, -4 }, { 12267, 10, -4 }, { 20314, 10, -4 }, { 3606, 10, -4 }, { 516, 10, -4 }, { 13606, 10, -4 }, { 8606, 10, -4 }, { 16697, 10, -4 }, { -6175, 10, -4 }, { 3606, 10, -4 }, { -13606, 10, -4 }, { 7267, 10, -4 }, { 17267, 10, -4 }, { 2267, 10, -4 }, { 22267, 10, -4 }, { 7267, 10, -4 }, { 17267, 10, -4 }, { 12267, 10, -4 }, { -22267, 10, -4 }, { -20187, 10, -4 }, { -5148, 10, -4 }, { -2584, 10, -4 }, { 19671, 10, -4 }, { 12958, 10, -4 }, { 4458, 10, -4 }, { 12755, 10, -4 }, { 19797, 10, -4 }, { 22361, 10, -4 }, { 17636, 10, -4 }, { -12958, 10, -4 }, { 8343, 10, -4 }, { 1441, 10, -4 }, { 23093, 10, -4 }, { 1619, 10, -3 }, { -2483, 10, -4 }, { -2483, 10, -4 }, { 27016, 10, -4 }, { 27016, 10, -4 }, { -27931, 10, -4 }, { -24336, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 11, 13, 18, 21 }, aid2 { 11, 22, 18, 20, 19, 20, 13, 21, 19, 22 } } } } } }, 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 { 425, 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 4 }, { 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 3 }, { 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 '00000371E07B20006000000000000000000000000001E24400003000 0000000000005801E000001E04100000000E0885D600B19192C81008AC012572740003F0A96108 3949981D304088882032E09D1184000028810268C8271888800F00000000000000000000000000 000200000000000000'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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-thienyl) cyclopentanecarboxamide" }, { 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2- yl-1-cyclopentanecarboxamide" }, { 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thio phen-2-ylcyclopentane-1-carboxamide" }, { 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2- ylcyclopentane-1-carboxamide" }, { 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2- yl-cyclopentane-1-carboxamide" }, { 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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-thienyl) cyclopentanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H20N2OS2/c20-15(17(9-3-4-10-17)14-8-5-11-21-14 )19-16-18-12-6-1-2-7-13(12)22-16/h5,8,11H,1-4,6-7,9-10H2,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GZPUGWCDVKTEEB-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 { 43, 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 "332.10170561" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)N=C(S2)NC(=O)C3(CCCC3)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)N=C(S2)NC(=O)C3(CCCC3)C4=CC=CS4" }, { 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 { 985, 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 "332.10170561" } }, count { heavy-atom 22, 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 } } }