PC-Compounds ::= { { id { id cid 24818137 }, 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 }, element { s, o, o, o, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 11, 15, 13, 23, 14, 24, 18, 25, 19, 10, 10, 12, 15, 15, 19, 27, 25, 12, 13, 14, 16, 17, 20, 28, 21, 29, 19, 22, 23, 30, 24, 31, 26, 32, 33, 34, 26, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 48781, 10, -4 }, { 2809, 10, -3 }, { 45691, 10, -4 }, { 63379, 10, -4 }, { 50646, 10, -4 }, { 8013, 10, -3 }, { 62809, 10, -4 }, { 61871, 10, -4 }, { 64659, 10, -4 }, { 71469, 10, -4 }, { 45691, 10, -4 }, { 53781, 10, -4 }, { 3618, 10, -3 }, { 53781, 10, -4 }, { 58781, 10, -4 }, { 3309, 10, -3 }, { 61871, 10, -4 }, { 66469, 10, -4 }, { 60592, 10, -4 }, { 2309, 10, -3 }, { 58781, 10, -4 }, { 76469, 10, -4 }, { 2, 10, 0 }, { 48781, 10, -4 }, { 71469, 10, -4 }, { 7956, 10, -3 }, { 70825, 10, -4 }, { 36734, 10, -4 }, { 67768, 10, -4 }, { 19446, 10, -4 }, { 62425, 10, -4 }, { 80114, 10, -4 }, { 14103, 10, -4 }, { 45137, 10, -4 }, { 85456, 10, -4 } }, y { { 7464, 10, -4 }, { 14187, 10, -4 }, { 3873, 10, -3 }, { -27363, 10, -4 }, { -10807, 10, -4 }, { -4824, 10, -3 }, { -4824, 10, -3 }, { 16974, 10, -4 }, { -626, 10, -4 }, { -4324, 10, -3 }, { 16974, 10, -4 }, { 22852, 10, -4 }, { 20064, 10, -4 }, { 32852, 10, -4 }, { 7464, 10, -4 }, { 29575, 10, -4 }, { 3873, 10, -3 }, { -17852, 10, -4 }, { -9762, 10, -4 }, { 29575, 10, -4 }, { 4824, 10, -3 }, { -17852, 10, -4 }, { 20064, 10, -4 }, { 4824, 10, -3 }, { -3324, 10, -3 }, { -27363, 10, -4 }, { 22, 10, -4 }, { 34591, 10, -4 }, { 36814, 10, -4 }, { 34591, 10, -4 }, { 53256, 10, -4 }, { -12836, 10, -4 }, { 18148, 10, -4 }, { 53256, 10, -4 }, { -29279, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 8, 8, 11, 13, 14, 16, 17, 18, 20, 21, 22, 25 }, aid2 { 11, 15, 13, 23, 14, 24, 18, 25, 12, 15, 12, 16, 17, 20, 21, 22, 23, 24, 26, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 547, 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 8 }, { 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 1 }, { 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 4 }, { 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 '00000371C07B38004000000000000000000000000001624489000000 0000000000000001FE00001E0414000000080CA1D602319592D85448AD01AD72F70682F8A96F2A 39299835E66CDA8E26BAE4BDBF8F39A8EEC11358E9E7FFDFA39000000000000000000000000000 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 "N-[4,5-bis(2-furyl)thiazol-2-yl]-5-nitro-furan-2-carboxami de" }, { 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 "N-[4,5-bis(2-furanyl)-2-thiazolyl]-5-nitro-2-furancarboxam ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-5-nitrofur an-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-ca rboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-5-nitro-furan-2-c arboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4,5-bis(2-furyl)thiazol-2-yl]-5-nitro-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H9N3O6S/c20-15(11-5-6-12(25-11)19(21)22)18-16- 17-13(9-3-1-7-23-9)14(26-16)10-4-2-8-24-10/h1-8H,(H,17,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RZUUEUWBDJEVMC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "371.02120619" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H9N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=COC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C4=CC =CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=COC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C4=CC =CO4" }, { 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 { 156, 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 "371.02120619" } }, count { heavy-atom 26, 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 } } }