PC-Compounds ::= { { id { id cid 42764759 }, 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 }, element { s, 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, 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, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 18, 18, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 22, 20, 26, 21, 27, 16, 9, 16, 32, 10, 19, 19, 24, 37, 10, 11, 12, 14, 15, 22, 14, 28, 15, 29, 16, 17, 18, 30, 31, 21, 33, 20, 34, 23, 23, 35, 36, 25, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 50981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 35103, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 40981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 3732, 10, -3 }, { 3917, 10, -3 }, { 33292, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 59967, 10, -4 }, { 3732, 10, -3 }, { 28937, 10, -4 }, { 4431, 10, -3 }, { 43477, 10, -4 }, { 38308, 10, -4 }, { 29648, 10, -4 }, { 28277, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { 37536, 10, -4 }, { -52852, 10, -4 }, { -52852, 10, -4 }, { -17852, 10, -4 }, { -17852, 10, -4 }, { 28026, 10, -4 }, { 45626, 10, -4 }, { 12148, 10, -4 }, { -7852, 10, -4 }, { 22148, 10, -4 }, { 7148, 10, -4 }, { 7148, 10, -4 }, { -32852, 10, -4 }, { -2852, 10, -4 }, { -2852, 10, -4 }, { -22852, 10, -4 }, { -37852, 10, -4 }, { -37852, 10, -4 }, { 37536, 10, -4 }, { -47852, 10, -4 }, { -47852, 10, -4 }, { 28026, 10, -4 }, { -52852, 10, -4 }, { 54762, 10, -4 }, { 62852, 10, -4 }, { -62852, 10, -4 }, { -62852, 10, -4 }, { 10248, 10, -4 }, { 10248, 10, -4 }, { -5952, 10, -4 }, { -5952, 10, -4 }, { -20952, 10, -4 }, { -34752, 10, -4 }, { -34752, 10, -4 }, { 2611, 10, -3 }, { -59052, 10, -4 }, { 44978, 10, -4 }, { 51295, 10, -4 }, { 59222, 10, -4 }, { 66496, 10, -4 }, { 67868, 10, -4 }, { 59208, 10, -4 }, { -62852, 10, -4 }, { -69052, 10, -4 }, { -62852, 10, -4 }, { -62852, 10, -4 }, { -69052, 10, -4 }, { -62852, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 9, 10, 11, 12, 13, 13, 17, 18, 20, 21 }, aid2 { 19, 22, 10, 19, 11, 12, 14, 15, 22, 14, 15, 17, 18, 21, 20, 23, 23 } } } } } }, 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 { 461, 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0CC5DE06B3D792C81408AC032572740082F8A9652A 390988B53E6CD88C27B2E4BD9B8431286DD417C8E9A7BAE89C8E08000108000000001000021000 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-[2-(ethylamino)thiazol-4-yl]phenyl]-3,5-dimethoxy-ben zamide" }, { 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-[2-(ethylamino)-4-thiazolyl]phenyl]-3,5-dimethoxybenz amide" }, { 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-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-3,5-d imethoxybenzamide" }, { 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-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-3,5-dimethox ybenzamide" }, { 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-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-3,5-dimethox y-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-[2-(ethylamino)thiazol-4-yl]phenyl]-3,5-dimethoxy-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N3O3S/c1-4-21-20-23-18(12-27-20)13-5-7-15(8 -6-13)22-19(24)14-9-16(25-2)11-17(10-14)26-3/h5-12H,4H2,1-3H3,(H,21,23)(H,22,2 4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZSHARFVHYGLSR-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 { 41, 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 "383.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)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 { 101, 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 "383.13036271" } }, count { heavy-atom 27, 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 } } }