PC-Compounds ::= { { id { id cid 45265431 }, 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 }, element { br, br, s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 22, 22, 23, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 43, 20, 24, 19, 21, 25, 26, 25, 13, 19, 31, 14, 20, 33, 15, 21, 34, 20, 22, 13, 14, 16, 15, 28, 29, 17, 18, 30, 18, 32, 21, 23, 24, 25, 35, 36, 37, 27, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { 30149, 10, -4 }, { 0, 10, 0 }, { 31458, 10, -4 }, { 8277, 10, -3 }, { 8277, 10, -3 }, { 52638, 10, -4 }, { 36734, 10, -4 }, { 6545, 10, -3 }, { 39364, 10, -4 }, { 6545, 10, -3 }, { 47637, 10, -4 }, { 4785, 10, -3 }, { 5679, 10, -3 }, { 47966, 10, -4 }, { 5679, 10, -3 }, { 3879, 10, -3 }, { 4785, 10, -3 }, { 3879, 10, -3 }, { 7411, 10, -3 }, { 3948, 10, -3 }, { 7411, 10, -3 }, { 44657, 10, -4 }, { 50628, 10, -4 }, { 34658, 10, -4 }, { 46667, 10, -4 }, { 48676, 10, -4 }, { 54647, 10, -4 }, { 50154, 10, -4 }, { 54059, 10, -4 }, { 33432, 10, -4 }, { 6545, 10, -3 }, { 47922, 10, -4 }, { 33959, 10, -4 }, { 6545, 10, -3 }, { 55808, 10, -4 }, { 54883, 10, -4 }, { 31072, 10, -4 }, { 43497, 10, -4 }, { 44421, 10, -4 }, { 49674, 10, -4 }, { 58349, 10, -4 }, { 59621, 10, -4 }, { 1, 10, 0 } }, y { { 108418, 10, -4 }, { 54843, 10, -4 }, { 56761, 10, -4 }, { 88177, 10, -4 }, { 108177, 10, -4 }, { 22177, 10, -4 }, { 29038, 10, -4 }, { 88177, 10, -4 }, { 72731, 10, -4 }, { 108177, 10, -4 }, { 56948, 10, -4 }, { 8783, 10, -3 }, { 93177, 10, -4 }, { 77831, 10, -4 }, { 103177, 10, -4 }, { 92969, 10, -4 }, { 108523, 10, -4 }, { 103385, 10, -4 }, { 93177, 10, -4 }, { 62732, 10, -4 }, { 103177, 10, -4 }, { 47402, 10, -4 }, { 3938, 10, -3 }, { 47286, 10, -4 }, { 30199, 10, -4 }, { 12995, 10, -4 }, { 4973, 10, -4 }, { 7203, 10, -3 }, { 78978, 10, -4 }, { 89848, 10, -4 }, { 81977, 10, -4 }, { 114723, 10, -4 }, { 75769, 10, -4 }, { 114377, 10, -4 }, { 35973, 10, -4 }, { 4389, 10, -3 }, { 42229, 10, -4 }, { 16402, 10, -4 }, { 8486, 10, -4 }, { 1271, 10, -4 }, { 0, 10, 0 }, { 8675, 10, -4 }, { 54843, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 10, 10, 11, 11, 12, 12, 13, 15, 16, 17, 19, 22 }, aid2 { 20, 24, 13, 19, 15, 21, 20, 22, 13, 16, 15, 17, 18, 18, 21, 24 } } } } } }, 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 { 566, 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 7 }, { 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 4 }, { 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 '00000371E07BB8004018000000000000000000000001600000003C40 00000000000000B1C000001E0450000001AC08E5DE06B3D992C81408AC0325F27C0082F0A9610A 3D018895B874A888603AE0DDB19620086ED403C8CA371080000E0000205001020020000040A002 040040000000000000'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 "ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]thiazol-4-yl] acetate;hydrobromide" }, { 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 "2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl amino]-4-thiazolyl]acetic acid ethyl ester;hydrobromide" }, { 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 "ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol- 4-yl]acetate;hydrobromide" }, { 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 "ethyl 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol- 4-yl]acetate;hydrobromide" }, { 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 "ethyl 2-[2-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylami no]-1,3-thiazol-4-yl]ethanoate;hydrobromide" }, { 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 "2-[2-[(7-bromo-2,3-diketo-1,4-dihydroquinoxalin-5-yl)methy lamino]thiazol-4-yl]acetic acid ethyl ester;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H15BrN4O4S.BrH/c1-2-25-12(22)5-10-7-26-16(19-1 0)18-6-8-3-9(17)4-11-13(8)21-15(24)14(23)20-11;/h3-4,7H,2,5-6H2,1H3,(H,18,19)( H,20,23)(H,21,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GNHBMWFAQHCGAP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "519.92385" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H16Br2N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "520.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CC1=CSC(=N1)NCC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3.Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CC1=CSC(=N1)NCC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3.Br" }, { 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 { 138, 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 "517.92590" } }, 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 2, tautomers -1 } } }