PC-Compounds ::= { { id { id cid 4625462 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 20, 8, 9, 6, 7, 10, 16, 19, 18, 21, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 11, 12, 13, 38, 14, 39, 15, 40, 15, 41, 16, 42, 18, 22, 23, 24, 25, 21, 26, 27, 24, 43, 25, 44, 45, 46, 28, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, { 157619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 152619, 10, -4 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 97619, 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 }, { 2, 10, 0 }, { 2, 10, 0 }, { 136793, 10, -4 }, { 143695, 10, -4 }, { 143695, 10, -4 }, { 136793, 10, -4 }, { 151542, 10, -4 }, { 158445, 10, -4 }, { 158445, 10, -4 }, { 151542, 10, -4 }, { 125719, 10, -4 }, { 125719, 10, -4 }, { 109519, 10, -4 }, { 109519, 10, -4 }, { 94519, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 11708, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { 366, 10, -3 }, { -4387, 10, -4 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 366, 10, -3 }, { 366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 1366, 10, -3 }, { -634, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { -15781, 10, -4 }, { -19766, 10, -4 }, { 9766, 10, -4 }, { 5781, 10, -4 }, { -19766, 10, -4 }, { -15781, 10, -4 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { 903, 10, -3 }, { -1903, 10, -3 }, { 903, 10, -3 }, { -1903, 10, -3 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { 1986, 10, -3 }, { -1254, 10, -3 }, { 1176, 10, -3 }, { -444, 10, -3 } }, 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, 10, 10, 11, 12, 13, 14, 17, 17, 19, 19, 20, 20, 21, 22, 23, 26, 27, 28 }, aid2 { 18, 20, 18, 21, 11, 12, 13, 14, 15, 15, 22, 23, 24, 25, 21, 26, 27, 24, 25, 28, 29, 29 } } } } } }, 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 { 536, 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 5 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B20004000000000000000000000000001600000003C60 C100000000005801F400001E04000000000C08E1DE0630C1B3081408A4033463440083F0A0610A 3848983C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000 000200000000000000'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]-1-(4-morpholinophenyl) methanimine" }, { 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]-1-[4-(4-morpholinyl)ph enyl]methanimine" }, { 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]-1-(4-morpholin- 4-ylphenyl)methanimine" }, { 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]-1-(4-morpholin-4-ylphe nyl)methanimine" }, { 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]-1-(4-morpholin-4-ylphe nyl)methanimine" }, { 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 "[4-(1,3-benzothiazol-2-yl)phenyl]-(4-morpholinobenzylidene )amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H21N3OS/c1-2-4-23-22(3-1)26-24(29-23)19-7-9-20 (10-8-19)25-17-18-5-11-21(12-6-18)27-13-15-28-16-14-27/h1-12,17H,13-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SUBJVINREXWKSA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.14053348" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H21N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4" }, { 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 { 66, 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 "399.14053348" } }, count { heavy-atom 29, 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 } } }