PC-Compounds ::= { { id { id cid 16682713 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 12, 13, 3, 4, 15, 22, 20, 26, 41, 28, 11, 13, 14, 13, 20, 14, 36, 37, 12, 17, 16, 18, 16, 19, 29, 19, 30, 20, 21, 31, 23, 32, 33, 34, 35, 24, 25, 26, 38, 27, 39, 28, 28, 40 }, order { single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 21, ltop 18, lbottom 32, right 23, rtop 24, rbottom 25, parity same, type planar } }, 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 }, conformers { { x { { 6482, 10, -3 }, { 29773, 10, -4 }, { 27657, 10, -4 }, { 3189, 10, -3 }, { 99867, 10, -4 }, { 11937, 10, -3 }, { 132695, 10, -4 }, { 6982, 10, -3 }, { 83065, 10, -4 }, { 7347, 10, -3 }, { 5982, 10, -3 }, { 5673, 10, -3 }, { 7291, 10, -3 }, { 7667, 10, -3 }, { 39547, 10, -4 }, { 46576, 10, -4 }, { 52971, 10, -4 }, { 86875, 10, -4 }, { 42766, 10, -4 }, { 90094, 10, -4 }, { 93538, 10, -4 }, { 2, 10, 0 }, { 103327, 10, -4 }, { 106454, 10, -4 }, { 10999, 10, -3 }, { 116243, 10, -4 }, { 119779, 10, -4 }, { 122906, 10, -4 }, { 44728, 10, -4 }, { 54955, 10, -4 }, { 38635, 10, -4 }, { 91599, 10, -4 }, { 21312, 10, -4 }, { 1394, 10, -3 }, { 18688, 10, -4 }, { 77565, 10, -4 }, { 67391, 10, -4 }, { 102323, 10, -4 }, { 108051, 10, -4 }, { 12391, 10, -3 }, { 12544, 10, -3 } }, y { { 18359, 10, -4 }, { 9233, 10, -4 }, { -54, 10, -3 }, { 19007, 10, -4 }, { 9233, 10, -4 }, { 12833, 10, -4 }, { -2082, 10, -4 }, { 297, 10, -3 }, { 14803, 10, -4 }, { -14351, 10, -4 }, { 297, 10, -3 }, { 12481, 10, -4 }, { 12481, 10, -4 }, { -4877, 10, -4 }, { 7116, 10, -4 }, { 14803, 10, -4 }, { -4877, 10, -4 }, { -279, 10, -3 }, { -279, 10, -3 }, { 7116, 10, -4 }, { -10247, 10, -4 }, { 1135, 10, -3 }, { -8206, 10, -4 }, { 1293, 10, -4 }, { -15663, 10, -4 }, { 3334, 10, -4 }, { -13622, 10, -4 }, { -4123, 10, -4 }, { 20722, 10, -4 }, { -10751, 10, -4 }, { -7414, 10, -4 }, { -16136, 10, -4 }, { 1741, 10, -3 }, { 12662, 10, -4 }, { 529, 10, -3 }, { -19007, 10, -4 }, { -1557, 10, -3 }, { 5916, 10, -4 }, { -21552, 10, -4 }, { -18245, 10, -4 }, { 14098, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 8, 9, 9, 11, 11, 12, 14, 15, 15, 17, 18 }, aid2 { 12, 13, 11, 13, 14, 13, 20, 12, 17, 16, 18, 16, 19, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.08.04" }, 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 { 103, 10, 1 } }, { 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 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 2 }, { 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 '00000371C07B38006000000000000000000000000001600000003040 80000000000058010000001E04100800000C0C81D000B3C18340020AA802A5527472C21001612A 1009881D4064C8882022E0999184600860C00248C9E71000000000040000400001000008000080 000200000000000000'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 "4-amino-3-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylide ne)methyl]-8-methylsulfonyl-pyrimido[2,1-b][1,3]benzothiazol-2-one" }, { 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 "4-amino-3-[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienyliden e)methyl]-8-methylsulfonyl-2-pyrimido[2,1-b][1,3]benzothiazolone" }, { 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 "4-amino-3-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1 -ylidene)methyl]-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one" }, { 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 "4-amino-3-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yliden e)methyl]-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one" }, { 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 "4-azanyl-8-methylsulfonyl-3-[(Z)-(3-oxidanyl-4-oxidanylide ne-cyclohexa-2,5-dien-1-ylidene)methyl]pyrimido[2,1-b][1,3]benzothiazol-2-one" }, { 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 "4-amino-3-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylid ene)methyl]-8-mesyl-pyrimido[2,1-b][1,3]benzothiazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13N3O5S2/c1-28(25,26)10-3-4-12-15(8-10)27-18- 20-17(24)11(16(19)21(12)18)6-9-2-5-13(22)14(23)7-9/h2-8,23H,19H2,1H3/b9-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WPNXSSIQPFCMBG-TWGQIWQCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.02966287" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC2=C(C=C1)N3C(=C(C(=O)N=C3S2)C=C4C=CC(=O)C(= C4)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC2=C(C=C1)N3C(=C(C(=O)N=C3S2)/C=C\4/C=CC(=O) C(=C4)O)N" }, { 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 { 164, 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 "415.02966287" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }