PC-Compounds ::= { { id { id cid 5703355 }, 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 }, element { s, s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 12, 16, 16, 18, 6, 9, 7, 7, 10, 8, 9, 10, 11, 15, 13, 19, 13, 14, 20, 17, 21, 22, 23, 24, 17, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 19, right 13, rtop 20, rbottom 12, parity opposite, 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 }, conformers { { x { { 61783, 10, -4 }, { 6457, 10, -3 }, { 53122, 10, -4 }, { 2, 10, 0 }, { 25352, 10, -4 }, { 50032, 10, -4 }, { 27431, 10, -4 }, { 36942, 10, -4 }, { 45032, 10, -4 }, { 40032, 10, -4 }, { 45032, 10, -4 }, { 53692, 10, -4 }, { 53692, 10, -4 }, { 45602, 10, -4 }, { 34154, 10, -4 }, { 58692, 10, -4 }, { 48692, 10, -4 }, { 60503, 10, -4 }, { 39663, 10, -4 }, { 59062, 10, -4 }, { 39706, 10, -4 }, { 29138, 10, -4 }, { 3051, 10, -3 }, { 3917, 10, -3 }, { 45048, 10, -4 }, { 66167, 10, -4 }, { 57981, 10, -4 }, { 54839, 10, -4 } }, y { { 1381, 10, -3 }, { 31411, 10, -4 }, { -22946, 10, -4 }, { -26547, 10, -4 }, { -10074, 10, -4 }, { -32456, 10, -4 }, { -19855, 10, -4 }, { -22946, 10, -4 }, { -17068, 10, -4 }, { -32456, 10, -4 }, { -7068, 10, -4 }, { 7932, 10, -4 }, { -2068, 10, -4 }, { 1381, 10, -3 }, { -40546, 10, -4 }, { 23321, 10, -4 }, { 23321, 10, -4 }, { 40546, 10, -4 }, { -3968, 10, -4 }, { -5168, 10, -4 }, { 11894, 10, -4 }, { -36902, 10, -4 }, { -45562, 10, -4 }, { -44191, 10, -4 }, { 28337, 10, -4 }, { 43068, 10, -4 }, { 4621, 10, -3 }, { 38025, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 6, 8, 8, 12, 14, 16 }, aid2 { 12, 16, 6, 9, 10, 9, 10, 14, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 335, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330006000000000000000000000000001624000000000 0000000000000001E000001E0404000000080C81D600B2C590104008AD01A47243008301802438 10689839B55CDA0A663AA091928011806680D828C9C60000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-5-[(E)-2-(5-methylsulfanyl-2-thienyl)vinyl]-4-nit ro-isoxazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-5-[(E)-2-[5-(methylthio)-2-thiophenyl]ethenyl]-4- nitroisoxazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-5-[(E)-2-(5-methylsulfanylthiophen-2-yl)et henyl]-4-nitro-1,2-oxazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-5-[(E)-2-(5-methylsulfanylthiophen-2-yl)ethenyl]- 4-nitro-1,2-oxazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-5-[(E)-2-(5-methylsulfanylthiophen-2-yl)ethenyl]- 4-nitro-1,2-oxazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-5-[(E)-2-[5-(methylthio)-2-thienyl]vinyl]-4-nitro -isoxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H10N2O3S2/c1-7-11(13(14)15)9(16-12-7)5-3-8-4-6 -10(17-2)18-8/h3-6H,1-2H3/b5-3+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FYFNLQGYWNMZFD-HWKANZROSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "282.01328453" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H10N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NOC(=C1[N+](=O)[O-])C=CC2=CC=C(S2)SC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NOC(=C1[N+](=O)[O-])/C=C/C2=CC=C(S2)SC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 125, 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 "282.01328453" } }, count { heavy-atom 18, 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 } } }