PC-Compounds ::= { { id { id cid 46668787 }, 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 }, element { s, o, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 19, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 20, 18, 26, 29, 27, 30, 23, 9, 18, 37, 17, 20, 20, 23, 41, 10, 11, 31, 12, 13, 32, 33, 34, 15, 35, 16, 36, 15, 16, 17, 38, 39, 19, 22, 40, 23, 24, 25, 42, 43, 44, 27, 45, 26, 46, 28, 28, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 31, 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, 52, 53 }, conformers { { x { { 68357, 10, -4 }, { 2, 10, 0 }, { 68927, 10, -4 }, { 34286, 10, -4 }, { 42947, 10, -4 }, { 35823, 10, -4 }, { 52177, 10, -4 }, { 60267, 10, -4 }, { 31756, 10, -4 }, { 37634, 10, -4 }, { 2181, 10, -3 }, { 33566, 10, -4 }, { 47579, 10, -4 }, { 49389, 10, -4 }, { 39444, 10, -4 }, { 53457, 10, -4 }, { 55267, 10, -4 }, { 29945, 10, -4 }, { 65267, 10, -4 }, { 60267, 10, -4 }, { 51607, 10, -4 }, { 34013, 10, -4 }, { 51607, 10, -4 }, { 42947, 10, -4 }, { 60267, 10, -4 }, { 60267, 10, -4 }, { 42947, 10, -4 }, { 51607, 10, -4 }, { 68927, 10, -4 }, { 34286, 10, -4 }, { 28111, 10, -4 }, { 21162, 10, -4 }, { 15644, 10, -4 }, { 22459, 10, -4 }, { 274, 10, -2 }, { 501, 10, -2 }, { 41989, 10, -4 }, { 36922, 10, -4 }, { 59623, 10, -4 }, { 68911, 10, -4 }, { 65636, 10, -4 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 }, { 37577, 10, -4 }, { 65636, 10, -4 }, { 51607, 10, -4 }, { 62727, 10, -4 }, { 68927, 10, -4 }, { 75127, 10, -4 }, { 28086, 10, -4 }, { 34286, 10, -4 }, { 40486, 10, -4 } }, y { { -3677, 10, -4 }, { 54374, 10, -4 }, { -54555, 10, -4 }, { -54555, 10, -4 }, { -19555, 10, -4 }, { 4733, 10, -3 }, { -3677, 10, -4 }, { -19555, 10, -4 }, { 38194, 10, -4 }, { 30104, 10, -4 }, { 37149, 10, -4 }, { 20968, 10, -4 }, { 31149, 10, -4 }, { 13924, 10, -4 }, { 12878, 10, -4 }, { 23059, 10, -4 }, { 5833, 10, -4 }, { 5542, 10, -3 }, { 5833, 10, -4 }, { -9555, 10, -4 }, { -34555, 10, -4 }, { 64555, 10, -4 }, { -24555, 10, -4 }, { -39555, 10, -4 }, { -39555, 10, -4 }, { -49555, 10, -4 }, { -49555, 10, -4 }, { -54555, 10, -4 }, { -64555, 10, -4 }, { -64555, 10, -4 }, { 4321, 10, -3 }, { 43315, 10, -4 }, { 36501, 10, -4 }, { 30983, 10, -4 }, { 2032, 10, -3 }, { 36813, 10, -4 }, { 47978, 10, -4 }, { 7214, 10, -4 }, { 23707, 10, -4 }, { 10849, 10, -4 }, { -22655, 10, -4 }, { 62033, 10, -4 }, { 70219, 10, -4 }, { 67077, 10, -4 }, { -36455, 10, -4 }, { -36455, 10, -4 }, { -60755, 10, -4 }, { -64555, 10, -4 }, { -70755, 10, -4 }, { -64555, 10, -4 }, { -64555, 10, -4 }, { -70755, 10, -4 }, { -64555, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 10, 10, 12, 13, 14, 14, 17, 21, 21, 24, 25, 26, 27 }, aid2 { 19, 20, 17, 20, 11, 12, 13, 15, 16, 15, 16, 19, 24, 25, 27, 26, 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 { 573, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C2CC5DE06B39792C81408AC032572740082F8A9652A 390988B53E2CD88C27B2A4BD1B8431286DD71788A9A7BAE8DC8E40000108000000008000021000 000000000000000000'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 "N-[4-[4-(1-acetamidoethyl)phenyl]thiazol-2-yl]-3,5-dimetho xy-benzamide" }, { 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 "N-[4-[4-(1-acetamidoethyl)phenyl]-2-thiazolyl]-3,5-dimetho xybenzamide" }, { 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 "N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl] -3,5-dimethoxybenzamide" }, { 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 "N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3,5-di methoxybenzamide" }, { 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 "N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3,5-di methoxy-benzamide" }, { 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 "N-[4-[4-(1-acetamidoethyl)phenyl]thiazol-2-yl]-3,5-dimetho xy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O4S/c1-13(23-14(2)26)15-5-7-16(8-6-15)20- 12-30-22(24-20)25-21(27)17-9-18(28-3)11-19(10-17)29-4/h5-13H,1-4H3,(H,23,26)(H ,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWSXTXUDUZFNQB-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 { 32, 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 "425.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC)NC(=O )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC)NC(=O )C" }, { 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 { 118, 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 "425.14092740" } }, count { heavy-atom 30, 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 } } }