PC-Compounds ::= { { id { id cid 63257393 }, 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 }, element { cl, f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 14, 21, 11, 7, 7, 10, 11, 22, 15, 17, 29, 30, 11, 12, 14, 13, 16, 15, 23, 17, 24, 18, 19, 20, 25, 21, 19, 26, 27, 21, 28 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, 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 }, conformers { { x { { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 125, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 6, 10, -2 }, { 144, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 306, 10, -2 }, { 387, 10, -2 }, { -306, 10, -2 }, { -294, 10, -2 }, { -387, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 12, 14, 13, 16, 15, 17, 18, 19, 20, 21, 19, 21 } } } } } }, 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 { 407, 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 5 }, { 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 2 }, { 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 2 }, { 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 '00000371C07331000400000000000000000000000000000000003060 00000000000000014000001F02140000000C0A81982830C082D040008902255253008200002507 002888010066CA082032C1D7D1842108609400C8CD871C88008E00004040040100000000808008 020000000000000000'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-(3-amino-4-fluoro-phenyl)-2-chloro-5-nitro-benzamide" }, { 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-(3-amino-4-fluorophenyl)-2-chloro-5-nitrobenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-amino-4-fluorophenyl)-2-chloro-5-nitrobenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-amino-4-fluorophenyl)-2-chloro-5-nitrobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-azanyl-4-fluoranyl-phenyl)-2-chloranyl-5-nitro-benzam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-amino-4-fluoro-phenyl)-2-chloro-5-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H9ClFN3O3/c14-10-3-2-8(18(20)21)6-9(10)13(19)1 7-7-1-4-11(15)12(16)5-7/h1-6H,16H2,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GVNQQZXUBIABHW-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 { 26, 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 "309.0316470" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H9ClFN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.68" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)N)F" }, { 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 { 101, 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 "309.0316470" } }, count { heavy-atom 21, 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 } } }