PC-Compounds ::= { { id { id cid 17575181 }, 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 }, element { s, o, o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 17, 18, 15, 21, 26, 45, 28, 13, 14, 15, 8, 18, 19, 17, 18, 21, 19, 40, 41, 12, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 16, 17, 37, 38, 20, 21, 22, 23, 39, 24, 25, 26, 42, 27, 43, 28, 28, 44 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 22, ltop 20, lbottom 39, 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, 42, 43, 44, 45 }, conformers { { x { { 90084, 10, -4 }, { 10592, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 12092, 10, -3 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 136308, 10, -4 }, { 136308, 10, -4 }, { 126798, 10, -4 }, { 126798, 10, -4 }, { 11092, 10, -3 }, { 10592, 10, -3 }, { 9592, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 137598, 10, -4 }, { 142475, 10, -4 }, { 142475, 10, -4 }, { 137598, 10, -4 }, { 121429, 10, -4 }, { 12932, 10, -3 }, { 12932, 10, -3 }, { 121429, 10, -4 }, { 111746, 10, -4 }, { 104843, 10, -4 }, { 54641, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 31951, 10, -4 } }, y { { -8047, 10, -4 }, { -1732, 10, -3 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -866, 10, -3 }, { 5, 10, -1 }, { 8047, 10, -4 }, { -1, 10, 0 }, { 2, 10, 0 }, { -1366, 10, -3 }, { -366, 10, -3 }, { -1675, 10, -3 }, { -57, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -19725, 10, -4 }, { -13012, 10, -4 }, { -4308, 10, -4 }, { 2404, 10, -4 }, { -1985, 10, -3 }, { -22414, 10, -4 }, { 5094, 10, -4 }, { 253, 10, -3 }, { 2121, 10, -4 }, { 6106, 10, -4 }, { 162, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { -81, 10, -2 }, { 162, 10, -2 }, { 81, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 9, 9, 19, 20 }, aid2 { 17, 18, 8, 18, 19, 17, 18, 21, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 967, 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 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 3 }, { 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 '00000371E07BB8004000000000000000000000000001620000002040 00000000000040000000001E04180800000C04C1C004010003400208A802A17274029010016020 100D0801780048880000208100044000104E008881C20000000000000000000000000000000000 000000000000000000'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 "5-amino-6-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylide ne)methyl]-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidi n-7-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 "5-amino-6-[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienyliden e)methyl]-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin -7-one" }, { 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 "5-amino-6-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1 -ylidene)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyr imidin-7-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 "5-amino-6-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yliden e)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 7-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 "5-azanyl-2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-6-[(Z )-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thia diazolo[3,2-a]pyrimidin-7-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 "5-amino-6-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylid ene)methyl]-2-(2-keto-2-pyrrolidino-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 7-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/C18H17N5O4S/c19-16-11(7-10-3-4-12(24)13(25)8-10)1 7(27)20-18-23(16)21-14(28-18)9-15(26)22-5-1-2-6-22/h3-4,7-8,25H,1-2,5-6,9,19H2 /b10-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XZMKRKKKKNCQQY-YFHOEESVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.10012521" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)C(=O)CC2=NN3C(=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 "C1CCN(C1)C(=O)CC2=NN3C(=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 { 154, 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 "399.10012521" } }, 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 } } }