PC-Compounds ::= { { id { id cid 55525784 }, 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, 56, 57, 58 }, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 12, 14, 10, 19, 11, 20, 23, 24, 31, 19, 9, 11, 13, 12, 15, 12, 33, 34, 11, 16, 35, 36, 37, 38, 15, 17, 18, 39, 40, 41, 21, 42, 22, 43, 20, 44, 45, 22, 46, 47, 24, 26, 27, 27, 28, 29, 28, 48, 49, 50, 30, 51, 32, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 16, below 35, parity any, type tetrahedral }, planar { left 29, ltop 25, lbottom 51, right 30, rtop 52, rbottom 32, parity opposite, type planar } }, 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, 56, 57, 58 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 142619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 127619, 10, -4 }, { 167619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 85719, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 124519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 155719, 10, -4 }, { 154519, 10, -4 }, { 132988, 10, -4 }, { 130719, 10, -4 }, { 122249, 10, -4 }, { 167619, 10, -4 }, { 173819, 10, -4 }, { 167619, 10, -4 } }, y { { 27383, 10, -4 }, { 2015, 10, -4 }, { 19335, 10, -4 }, { -15306, 10, -4 }, { 2015, 10, -4 }, { -15306, 10, -4 }, { 10675, 10, -4 }, { 11288, 10, -4 }, { 19335, 10, -4 }, { 2015, 10, -4 }, { 10675, 10, -4 }, { 19335, 10, -4 }, { 2015, 10, -4 }, { 24335, 10, -4 }, { 14335, 10, -4 }, { -6645, 10, -4 }, { 29335, 10, -4 }, { 9335, 10, -4 }, { -6645, 10, -4 }, { -6645, 10, -4 }, { 24335, 10, -4 }, { 14335, 10, -4 }, { -15306, 10, -4 }, { -6645, 10, -4 }, { -15306, 10, -4 }, { -23966, 10, -4 }, { -6645, 10, -4 }, { -23966, 10, -4 }, { -15306, 10, -4 }, { -23966, 10, -4 }, { 10675, 10, -4 }, { -23966, 10, -4 }, { 21456, 10, -4 }, { 25441, 10, -4 }, { -3355, 10, -4 }, { 5115, 10, -4 }, { -3355, 10, -4 }, { -1085, 10, -4 }, { -3545, 10, -4 }, { -12015, 10, -4 }, { -9745, 10, -4 }, { 35535, 10, -4 }, { 3135, 10, -4 }, { -4525, 10, -4 }, { -54, 10, -3 }, { 27435, 10, -4 }, { 11235, 10, -4 }, { -29335, 10, -4 }, { -1276, 10, -4 }, { -29335, 10, -4 }, { -9936, 10, -4 }, { -29335, 10, -4 }, { 7575, 10, -4 }, { 16044, 10, -4 }, { 13775, 10, -4 }, { -30166, 10, -4 }, { -23966, 10, -4 }, { -17766, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 10, 14, 14, 15, 17, 18, 21, 23, 23, 24, 25, 25, 26 }, aid2 { 12, 14, 12, 15, 16, 15, 17, 18, 21, 22, 22, 24, 26, 27, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 66, 10, 1 } }, { 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 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 10 }, { 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 0000000000005801F400001E04000000000C1CE1DE0632CFB3081408AC0325F25C0283F8A0612A 3848983D7EEC980F66A2E4B19F97382AE4C611FAE80790C0100E20000100000041004000020000 008200000000000000'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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-methyl-2-o xo-ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]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-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetic acid [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 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 "[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan- 2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]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 "[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan- 2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]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 "[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxidanylid ene-propan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]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-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetic acid [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-keto-1-methyl-ethyl] 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/C24H26N2O5S/c1-5-8-17-11-12-19(20(13-17)29-4)30-1 5-23(27)31-16(2)24(28)26(3)14-22-25-18-9-6-7-10-21(18)32-22/h5-13,16H,14-15H2, 1-4H3/b8-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KBOYJDLBJGZEOL-VMPITWQZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "454.15624311" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=CC1=CC(=C(C=C1)OCC(=O)OC(C)C(=O)N(C)CC2=NC3=CC=CC=C3S2) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C=C/C1=CC(=C(C=C1)OCC(=O)OC(C)C(=O)N(C)CC2=NC3=CC=CC=C3S 2)OC" }, { 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 { 106, 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 "454.15624311" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }