PC-Compounds ::= { { id { id cid 59989030 }, 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, 51, 52, 53, 54, 55 }, element { s, o, o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 13, 16, 14, 15, 13, 10, 11, 12, 23, 25, 8, 9, 13, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 39, 40, 41, 42, 17, 18, 43, 44, 45, 21, 46, 22, 47, 20, 21, 22, 23, 48, 49, 50, 51, 25, 26, 27, 28, 52, 29, 53, 29, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 46783, 10, -4 }, { 142619, 10, -4 }, { 82619, 10, -4 }, { 142619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 152619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 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 }, { 130719, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 152619, 10, -4 }, { 158819, 10, -4 }, { 152619, 10, -4 }, { 88819, 10, -4 }, { 64519, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 80719, 10, -4 }, { 56419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 29028, 10, -4 }, { -30981, 10, -4 }, { -1366, 10, -3 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { 12933, 10, -4 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { -1366, 10, -3 }, { -30981, 10, -4 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -30981, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 30981, 10, -4 }, { 10981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { -2769, 10, -3 }, { -37087, 10, -4 }, { -33101, 10, -4 }, { -1154, 10, -3 }, { -7554, 10, -4 }, { -33101, 10, -4 }, { -37087, 10, -4 }, { -7554, 10, -4 }, { -1154, 10, -3 }, { -24441, 10, -4 }, { -28426, 10, -4 }, { -1154, 10, -3 }, { -7554, 10, -4 }, { -37181, 10, -4 }, { -30981, 10, -4 }, { -24781, 10, -4 }, { 366, 10, -3 }, { -10369, 10, -4 }, { 23101, 10, -4 }, { 27087, 10, -4 }, { 1769, 10, -3 }, { 366, 10, -3 }, { 37181, 10, -4 }, { 4781, 10, -4 }, { 29081, 10, -4 }, { 12881, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 15, 15, 17, 18, 19, 19, 24, 24, 25, 26, 27, 28 }, aid2 { 23, 24, 23, 25, 17, 18, 21, 22, 21, 22, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 518, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003C60 8000000000005801F400001E04000000000D0CE1DE0632CFB3081408AC0324F24C0083F8A0612A 3848983D3E6C980E26B2E4B19B873828E4C011F8E807B4C0800E20000000000001004000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]-4-pipe ridinecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]isonipe cotic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26N2O3S/c1-27-23(26)18-10-12-25(13-11-18)14-1 5-28-19-8-6-17(7-9-19)16-22-24-20-4-2-3-5-21(20)29-22/h2-9,18H,10-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CMLMEBPFTNCLDG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.16641387" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=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 "2021.10.14" }, value fval { 799, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.16641387" } }, count { heavy-atom 29, 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 } } }