PC-Compounds ::= { { id { id cid 70123341 }, 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 }, element { s, o, o, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 20, 22, 15, 19, 16, 21, 16, 29, 51, 29, 21, 28, 29, 20, 23, 10, 13, 16, 30, 11, 12, 14, 18, 17, 31, 32, 33, 34, 15, 35, 17, 36, 37, 38, 39, 20, 40, 41, 42, 43, 23, 24, 25, 26, 44, 27, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 16, below 30, 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, 51 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 152619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 112619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 127619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 104519, 10, -4 }, { 95719, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 128695, 10, -4 }, { 121793, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 137249, 10, -4 }, { 145719, 10, -4 }, { 147988, 10, -4 }, { 155719, 10, -4 } }, y { { 8047, 10, -4 }, { -866, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { -8047, 10, -4 }, { -866, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { -25981, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -0, 10, 0 }, { 1732, 10, -3 }, { -1403, 10, -3 }, { 5369, 10, -4 }, { -2042, 10, -3 }, { -2269, 10, -3 }, { -1422, 10, -3 }, { -2269, 10, -3 }, { 5369, 10, -4 }, { -29081, 10, -4 }, { -3135, 10, -3 }, { -22881, 10, -4 }, { 2121, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 10781, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -31, 10, -2 }, { -5369, 10, -4 }, { 31, 10, -2 }, { 2269, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 10, 10, 11, 12, 14, 15, 22, 22, 23, 24, 25, 26 }, aid2 { 20, 22, 20, 23, 13, 11, 12, 14, 17, 15, 17, 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 { 577, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003060 0000000000005801F400001E04000800000D0CA1DE0632CFB3081608AC0324F25C0483F8A0612A 3848983D3E6C980E26B2E4B59B8F3828E4C211F8E80798C8F08EA0000100001001004000020000 200200000000000000'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-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-phenyl]propan oyloxymethyl-methyl-carbamic 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-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-1-oxo propoxy]methyl-methylcarbamic 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-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]propano yloxymethyl-methylcarbamic 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-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]propano yloxymethyl-methylcarbamic 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-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-phenyl]propan oyloxymethyl-methyl-carbamic 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-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-phenyl]propan oyloxymethyl-methyl-carbamic 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/C21H22N2O5S/c1-13-10-15(27-11-19-22-17-6-4-5-7-18 (17)29-19)8-9-16(13)14(2)20(24)28-12-23(3)21(25)26/h4-10,14H,11-12H2,1-3H3,(H, 25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QHKVVLFQTRHJQV-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 "414.12494298" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OCC2=NC3=CC=CC=C3S2)C(C)C(=O)OCN(C)C(=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=C(C=CC(=C1)OCC2=NC3=CC=CC=C3S2)C(C)C(=O)OCN(C)C(=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 { 117, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.12494298" } }, count { heavy-atom 29, 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 } } }