PC-Compounds ::= { { id { id cid 24524882 }, 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 }, 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, c, c, c, c, 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, 6, 6, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 11, 19, 20, 21, 29, 22, 9, 12, 10, 22, 36, 31, 9, 13, 14, 15, 16, 12, 17, 18, 15, 32, 16, 33, 34, 35, 23, 37, 24, 38, 21, 25, 22, 39, 40, 26, 24, 41, 42, 28, 43, 27, 44, 28, 31, 45, 30, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, double, single, single, single, single, triple, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, 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, 49, 50 }, conformers { { x { { 46783, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 162619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 152619, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 95719, 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 }, { 132368, 10, -4 }, { 132368, 10, -4 }, { 117249, 10, -4 }, { 119519, 10, -4 }, { 127988, 10, -4 } }, y { { 29028, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { 12933, 10, -4 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 1232, 10, -3 }, { 29641, 10, -4 }, { 1232, 10, -3 }, { 29641, 10, -4 }, { 30981, 10, -4 }, { 10981, 10, -4 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { 366, 10, -3 }, { 6951, 10, -4 }, { 3501, 10, -3 }, { 6951, 10, -4 }, { 3501, 10, -3 }, { 2635, 10, -3 }, { 37181, 10, -4 }, { 4781, 10, -4 }, { 14441, 10, -4 }, { 18426, 10, -4 }, { 29081, 10, -4 }, { 12881, 10, -4 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { -26306, 10, -4 }, { -18335, 10, -4 }, { -27881, 10, -4 }, { -3635, 10, -3 }, { -34081, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 10, 10, 11, 11, 12, 13, 14, 17, 18, 19, 19, 21, 23, 25, 26, 27 }, aid2 { 9, 11, 9, 12, 13, 14, 15, 16, 12, 17, 18, 15, 16, 23, 24, 21, 25, 26, 24, 28, 27, 28 } } } } } }, 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 { 645, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003060 C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A 3848983C76EC980FA6A2E4B19F87382AE4D411FAE80F90C0100E28000100000041005000020000 008200000000000000'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 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxy-ph enoxy)acetamide" }, { 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 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxyphe noxy)acetamide" }, { 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 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-et hoxyphenoxy)acetamide" }, { 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 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxyphe noxy)acetamide" }, { 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 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxy-ph enoxy)ethanamide" }, { 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 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxy-ph enoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H19N3O3S/c1-2-29-21-13-16(14-25)7-12-20(21)30- 15-23(28)26-18-10-8-17(9-11-18)24-27-19-5-3-4-6-22(19)31-24/h3-13H,2,15H2,1H3, (H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DIDKTUBOMOOIPE-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=CC(=C1)C#N)OCC(=O)NC2=CC=C(C=C2)C3=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 "CCOC1=C(C=CC(=C1)C#N)OCC(=O)NC2=CC=C(C=C2)C3=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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.11471265" } }, count { heavy-atom 31, 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 } } }