PC-Compounds ::= { { id { id cid 67848855 }, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, element { s, o, o, o, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 15, 19, 15, 18, 20, 21, 23, 7, 8, 11, 28, 9, 12, 29, 10, 30, 31, 10, 32, 33, 34, 35, 15, 36, 37, 13, 14, 16, 38, 17, 39, 18, 40, 18, 41, 42, 43, 44, 21, 45, 46, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 12, below 29, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 46783, 10, -4 }, { 114008, 10, -4 }, { 126879, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 113497, 10, -4 }, { 107619, 10, -4 }, { 123007, 10, -4 }, { 113497, 10, -4 }, { 123007, 10, -4 }, { 110406, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 117098, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 120699, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107373, 10, -4 }, { 104804, 10, -4 }, { 124296, 10, -4 }, { 129173, 10, -4 }, { 116018, 10, -4 }, { 108127, 10, -4 }, { 129173, 10, -4 }, { 124296, 10, -4 }, { 104932, 10, -4 }, { 106589, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 116091, 10, -4 }, { 124848, 10, -4 }, { 125306, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 28364, 10, -4 }, { -22886, 10, -4 }, { -11296, 10, -4 }, { 11657, 10, -4 }, { 1227, 10, -3 }, { 3567, 10, -4 }, { 11657, 10, -4 }, { 6657, 10, -4 }, { 19747, 10, -4 }, { 16657, 10, -4 }, { -5944, 10, -4 }, { 11657, 10, -4 }, { 2997, 10, -4 }, { 20317, 10, -4 }, { -13375, 10, -4 }, { 2997, 10, -4 }, { 20317, 10, -4 }, { 11657, 10, -4 }, { -30317, 10, -4 }, { 20317, 10, -4 }, { 20317, 10, -4 }, { 25317, 10, -4 }, { 15317, 10, -4 }, { 30317, 10, -4 }, { 10317, 10, -4 }, { 25317, 10, -4 }, { 15317, 10, -4 }, { 2597, 10, -4 }, { 6133, 10, -4 }, { 592, 10, -4 }, { 7305, 10, -4 }, { 25411, 10, -4 }, { 22847, 10, -4 }, { 16009, 10, -4 }, { 22722, 10, -4 }, { -3033, 10, -4 }, { -10829, 10, -4 }, { -2373, 10, -4 }, { 25687, 10, -4 }, { -2373, 10, -4 }, { 25687, 10, -4 }, { -34466, 10, -4 }, { -34925, 10, -4 }, { -26169, 10, -4 }, { 22438, 10, -4 }, { 26423, 10, -4 }, { 36517, 10, -4 }, { 4117, 10, -4 }, { 28417, 10, -4 }, { 12217, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 12, 12, 13, 14, 16, 17, 22, 22, 23, 24, 25, 26 }, aid2 { 21, 22, 21, 23, 11, 12, 13, 14, 16, 17, 18, 18, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 494, 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 0 }, { 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 '00000371E07A30004000000000000000000000000001E20000003060 0000000000005801F400001E04000000000D0CA1DE0232CFB2081408AC0324F24C0483F8A0612A 3848983D366C980E26B2E4B19B873828E4C011F8E80798C8F08EA0000000000001004000000000 000200000008000000'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 "methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetate" }, { 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-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]a cetic acid methyl ester" }, { 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 "methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetate" }, { 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 "methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]acetate" }, { 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 "methyl 2-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]ethanoate" }, { 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-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclopentyl]a cetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23NO3S/c1-25-22(24)13-16-5-4-6-18(16)15-9-11- 17(12-10-15)26-14-21-23-19-7-2-3-8-20(19)27-21/h2-3,7-12,16,18H,4-6,13-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GDCPOFWBASVLNR-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 { 54, 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 "381.13986477" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CC1CCCC1C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CC1CCCC1C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3" }, { 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 { 767, 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 "381.13986477" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }