PC-Compounds ::= { { id { id cid 3154698 }, 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 }, element { cl, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 23 }, aid2 { 14, 20, 22, 19, 8, 8, 11, 12, 13, 18, 19, 35, 22, 10, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 14, 15, 16, 17, 32, 18, 33, 18, 34, 20, 21, 23, 36, 23, 37 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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, 36, 37 }, conformers { { x { { 2, 10, 0 }, { 54071, 10, -4 }, { 54641, 10, -4 }, { 52791, 10, -4 }, { 66804, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 56859, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 45411, 10, -4 }, { 2923, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 48385, 10, -4 }, { 41672, 10, -4 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 48511, 10, -4 }, { 51075, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 } }, y { { 26113, 10, -4 }, { -24765, 10, -4 }, { -3887, 10, -4 }, { -51501, 10, -4 }, { -4132, 10, -3 }, { 36113, 10, -4 }, { -3887, 10, -4 }, { -42366, 10, -4 }, { 51501, 10, -4 }, { 51501, 10, -4 }, { 41991, 10, -4 }, { 41991, 10, -4 }, { 26113, 10, -4 }, { 21113, 10, -4 }, { 21113, 10, -4 }, { 11113, 10, -4 }, { 11113, 10, -4 }, { 6113, 10, -4 }, { -8887, 10, -4 }, { -18887, 10, -4 }, { -24765, 10, -4 }, { -34276, 10, -4 }, { -34276, 10, -4 }, { 5279, 10, -3 }, { 57667, 10, -4 }, { 57667, 10, -4 }, { 5279, 10, -3 }, { 36621, 10, -4 }, { 44512, 10, -4 }, { 44512, 10, -4 }, { 36621, 10, -4 }, { 24213, 10, -4 }, { 8013, 10, -4 }, { 8013, 10, -4 }, { -6987, 10, -4 }, { -22849, 10, -4 }, { -39292, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 13, 14, 15, 16, 17, 20, 21, 22 }, aid2 { 20, 22, 14, 15, 16, 17, 18, 18, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 453, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07338000400000000000000000000000001624000003000 0000000000000001C000001E0214000000080EC1902430C483D044408900A55253028208002D27 00288801CE6ECA0E2632C5B7BFCF3928E4D411D8E987BC17020000008000020000100001000004 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-pyrrolidin-1-yl-phenyl)-5-nitro-furan-2-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-5-nitro-2-furancarbo xamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-pyrrolidin-1-ylphenyl)-5-nitrofuran-2 -carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carbox amide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloranyl-4-pyrrolidin-1-yl-phenyl)-5-nitro-furan-2-c arboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-pyrrolidino-phenyl)-5-nitro-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H14ClN3O4/c16-11-9-10(3-4-12(11)18-7-1-2-8-18) 17-15(20)13-5-6-14(23-13)19(21)22/h3-6,9H,1-2,7-8H2,(H,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZOKXEXIAJFDXMA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.0672836" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H14ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 913, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.0672836" } }, count { heavy-atom 23, 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 2 } } }