PC-Compounds ::= { { id { id cid 3878885 }, 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, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 23, 14, 15, 21, 27, 29, 9, 9, 11, 12, 13, 21, 22, 42, 20, 22, 24, 14, 31, 32, 15, 33, 34, 16, 17, 35, 36, 37, 38, 18, 21, 19, 39, 20, 40, 20, 41, 24, 25, 26, 27, 43, 28, 44, 28, 45, 30, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, 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 { { 72764, 10, -4 }, { 936, 10, -2 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 1336, 10, -2 }, { 1186, 10, -2 }, { 1036, 10, -2 }, { 886, 10, -2 }, { 1236, 10, -2 }, { 72764, 10, -4 }, { 1086, 10, -2 }, { 936, 10, -2 }, { 1086, 10, -2 }, { 1036, 10, -2 }, { 886, 10, -2 }, { 1036, 10, -2 }, { 1186, 10, -2 }, { 1086, 10, -2 }, { 1236, 10, -2 }, { 1186, 10, -2 }, { 936, 10, -2 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 113349, 10, -4 }, { 113349, 10, -4 }, { 94676, 10, -4 }, { 87774, 10, -4 }, { 102523, 10, -4 }, { 109426, 10, -4 }, { 8385, 10, -3 }, { 8385, 10, -3 }, { 1217, 10, -2 }, { 1055, 10, -2 }, { 1298, 10, -2 }, { 917, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 21038, 10, -4 }, { -30311, 10, -4 }, { -433, 10, -3 }, { 2299, 10, -3 }, { 21651, 10, -4 }, { 30311, 10, -4 }, { -1299, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 4943, 10, -4 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -30311, 10, -4 }, { -21651, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 2299, 10, -3 }, { 299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 1799, 10, -3 }, { 2299, 10, -3 }, { -25636, 10, -4 }, { -17665, 10, -4 }, { -6885, 10, -4 }, { -1087, 10, -3 }, { -36417, 10, -4 }, { -32431, 10, -4 }, { -17665, 10, -4 }, { -25636, 10, -4 }, { -9699, 10, -4 }, { 1836, 10, -3 }, { 433, 10, -3 }, { 1836, 10, -3 }, { 2919, 10, -3 }, { -321, 10, -3 }, { 489, 10, -3 }, { 13241, 10, -4 }, { 13241, 10, -4 }, { 2836, 10, -3 }, { 2609, 10, -3 }, { 17621, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 13, 13, 16, 17, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 22, 23, 22, 24, 16, 17, 18, 19, 20, 20, 24, 25, 26, 27, 28, 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 { 615, 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 8 }, { 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 5 }, { 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 '00000371E07BB8004000000000000000000000000001600000003C60 8000000000005801F400001E04140000000C0CE1DE0633D7B3D85408AD032572770083F8A9652A 3969983D3E6CDA8E26BAE4FD9B8739A8ECC113D8E9E7BCC8008E00408044000201000081008800 040200000000000000'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-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholino-5-nitro-be nzamide" }, { 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-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-morpholinyl)-5-nit robenzamide" }, { 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-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl -5-nitrobenzamide" }, { 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-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitr obenzamide" }, { 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-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitr o-benzamide" }, { 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-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholino-5-nitro-be nzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20N4O5S/c1-2-29-14-4-5-16-18(12-14)30-20(21-1 6)22-19(25)15-11-13(24(26)27)3-6-17(15)23-7-9-28-10-8-23/h3-6,11-12H,2,7-10H2, 1H3,(H,21,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GRAYZGBSHBDAFN-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 { 35, 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 "428.11544092" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N 4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N 4CCOCC4" }, { 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 { 138, 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 "428.11544092" } }, count { heavy-atom 30, 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 } } }