PC-Compounds ::= { { id { id cid 61070386 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 12, 15, 13, 33, 13, 12, 14, 6, 7, 10, 11, 8, 21, 22, 9, 23, 24, 9, 25, 26, 27, 28, 12, 29, 30, 13, 31, 32, 15, 16, 17, 18, 34, 19, 35, 19, 20, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 99443, 10, -4 }, { 95842, 10, -4 }, { 55443, 10, -4 }, { 76279, 10, -4 }, { 67619, 10, -4 }, { 8371, 10, -3 }, { 69698, 10, -4 }, { 79643, 10, -4 }, { 71279, 10, -4 }, { 8297, 10, -3 }, { 61279, 10, -4 }, { 92752, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 65097, 10, -4 }, { 61722, 10, -4 }, { 8908, 10, -3 }, { 87355, 10, -4 }, { 63532, 10, -4 }, { 69698, 10, -4 }, { 78354, 10, -4 }, { 8554, 10, -3 }, { 77105, 10, -4 }, { 70202, 10, -4 }, { 85293, 10, -4 }, { 77712, 10, -4 }, { 105508, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -804, 10, -4 }, { 11367, 10, -4 }, { -5575, 10, -4 }, { 15291, 10, -4 }, { -1417, 10, -4 }, { -6417, 10, -4 }, { -8108, 10, -4 }, { -16198, 10, -4 }, { -17244, 10, -4 }, { 7244, 10, -4 }, { 6015, 10, -4 }, { 7244, 10, -4 }, { 3936, 10, -4 }, { 12244, 10, -4 }, { 2244, 10, -4 }, { 17244, 10, -4 }, { -2756, 10, -4 }, { 12244, 10, -4 }, { 2244, 10, -4 }, { 17244, 10, -4 }, { -753, 10, -4 }, { -8333, 10, -4 }, { -11208, 10, -4 }, { -3092, 10, -4 }, { -16846, 10, -4 }, { -22398, 10, -4 }, { -23308, 10, -4 }, { -19159, 10, -4 }, { 9364, 10, -4 }, { 13349, 10, -4 }, { 11763, 10, -4 }, { 93, 10, -2 }, { 10078, 10, -4 }, { 23444, 10, -4 }, { -8956, 10, -4 }, { -856, 10, -4 }, { 22613, 10, -4 }, { 20344, 10, -4 }, { 11874, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 14, 14, 15, 16, 17, 18 }, aid2 { 12, 15, 12, 14, 15, 16, 17, 18, 19, 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 { 368, 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 '00000371E07A30004000000000000000000000000001E20000003000 0000000000005801F000001E04000800000E0881DE0032C9B2081208AC0324F24C0083F0A0610A 3848983D3064980820B2E09191846008648000E8C80798D9228F10000040000001002000008000 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 "2-[1-[(5-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]a cetic acid" }, { 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 "2-[1-[(5-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]a cetic acid" }, { 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 "2-[1-[(5-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]a cetic acid" }, { 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 "2-[1-[(5-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]a cetic acid" }, { 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 "2-[1-[(5-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]e thanoic acid" }, { 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 "2-[1-[(5-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]a cetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H19NO2S/c1-11-4-5-13-12(8-11)17-14(20-13)9-16( 10-15(18)19)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IRBZSUGNVMEBNJ-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 { 46, 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 "289.11365002" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H19NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)SC(=N2)CC3(CCCC3)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)SC(=N2)CC3(CCCC3)CC(=O)O" }, { 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 { 784, 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 "289.11365002" } }, 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 } } }