PC-Compounds ::= { { id { id cid 24575536 }, 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, s, 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, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 14, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 17, 20, 15, 11, 13, 13, 15, 31, 7, 8, 12, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 28, 29, 30, 15, 16, 32, 33, 17, 34, 35, 18, 19, 36, 20, 37, 38 }, order { single, single, single, single, double, single, double, single, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, 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 }, conformers { { x { { 55443, 10, -4 }, { 107157, 10, -4 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 61279, 10, -4 }, { 86279, 10, -4 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 107157, 10, -4 }, { 116667, 10, -4 }, { 116667, 10, -4 }, { 2866, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 74379, 10, -4 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 85453, 10, -4 }, { 92356, 10, -4 }, { 105241, 10, -4 }, { 121683, 10, -4 }, { 121683, 10, -4 } }, y { { 15753, 10, -4 }, { -17705, 10, -4 }, { -9615, 10, -4 }, { -342, 10, -4 }, { 7705, 10, -4 }, { 12705, 10, -4 }, { 2705, 10, -4 }, { 17705, 10, -4 }, { -2295, 10, -4 }, { 12705, 10, -4 }, { 2705, 10, -4 }, { 17705, 10, -4 }, { 7705, 10, -4 }, { -955, 10, -4 }, { -955, 10, -4 }, { -9615, 10, -4 }, { -9615, 10, -4 }, { -1525, 10, -4 }, { -4615, 10, -4 }, { -14615, 10, -4 }, { 18905, 10, -4 }, { 3782, 10, -4 }, { -3121, 10, -4 }, { 22455, 10, -4 }, { 22455, 10, -4 }, { -7044, 10, -4 }, { -7044, 10, -4 }, { 23075, 10, -4 }, { 20805, 10, -4 }, { 12336, 10, -4 }, { 13075, 10, -4 }, { 1166, 10, -4 }, { 5151, 10, -4 }, { -11736, 10, -4 }, { -15721, 10, -4 }, { 4372, 10, -4 }, { -971, 10, -4 }, { -18259, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 6, 10, 17, 18, 19 }, aid2 { 10, 13, 17, 20, 11, 13, 12, 11, 18, 19, 20 } } } } } }, 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 { 353, 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 4 }, { 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 '00000371E07320006000000000000000000000000001624000003000 0000000000005801E000001E04100000000D0885D600B39192C81008AC012572740003F0A96108 3949981D304088882032E0991084000028910268C8271888008E00000000000000001000010000 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(2 -thienyl)propanamide" }, { 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-th iophen-2-ylpropanamide" }, { 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-y l)-3-thiophen-2-ylpropanamide" }, { 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-th iophen-2-ylpropanamide" }, { 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-th iophen-2-yl-propanamide" }, { 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(2 -thienyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18N2OS2/c1-10-4-6-12-13(9-10)20-15(16-12)17-1 4(18)7-5-11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZJXQBKOPLZBXNO-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 { 36, 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 "306.08605555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCC2=C(C1)SC(=N2)NC(=O)CCC3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCC2=C(C1)SC(=N2)NC(=O)CCC3=CC=CS3" }, { 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 "306.08605555" } }, 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 } } }