PC-Compounds ::= { { id { id cid 3013459 }, 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 }, element { f, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24 }, aid2 { 25, 22, 6, 39, 7, 8, 11, 16, 17, 22, 38, 9, 12, 10, 16, 10, 14, 13, 15, 26, 27, 18, 28, 17, 29, 19, 30, 20, 21, 31, 22, 19, 32, 33, 23, 34, 24, 35, 25, 36, 25, 37 }, order { single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 2, 10, 0 }, { 80232, 10, -4 }, { 9981, 10, -3 }, { 54641, 10, -4 }, { 79915, 10, -4 }, { 93148, 10, -4 }, { 46551, 10, -4 }, { 62731, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 36397, 10, -4 }, { 66491, 10, -4 }, { 42791, 10, -4 }, { 45981, 10, -4 }, { 72885, 10, -4 }, { 76696, 10, -4 }, { 29367, 10, -4 }, { 32586, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 83358, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 34549, 10, -4 }, { 64507, 10, -4 }, { 44775, 10, -4 }, { 74733, 10, -4 }, { 23308, 10, -4 }, { 28455, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 95086, 10, -4 }, { 10588, 10, -3 } }, y { { 34052, 10, -4 }, { -34052, 10, -4 }, { -29969, 10, -4 }, { 4052, 10, -4 }, { -719, 10, -3 }, { -22512, 10, -4 }, { -1826, 10, -4 }, { -1826, 10, -4 }, { -11336, 10, -4 }, { -11336, 10, -4 }, { 14052, 10, -4 }, { 497, 10, -4 }, { -19184, 10, -4 }, { -19184, 10, -4 }, { 19052, 10, -4 }, { 497, 10, -4 }, { -17096, 10, -4 }, { -719, 10, -3 }, { -17096, 10, -4 }, { 14052, 10, -4 }, { 29052, 10, -4 }, { -24554, 10, -4 }, { 19052, 10, -4 }, { 34052, 10, -4 }, { 29052, 10, -4 }, { 12976, 10, -4 }, { 19878, 10, -4 }, { 6415, 10, -4 }, { -25058, 10, -4 }, { -25058, 10, -4 }, { 6415, 10, -4 }, { -5878, 10, -4 }, { -2172, 10, -3 }, { 7852, 10, -4 }, { 32152, 10, -4 }, { 15952, 10, -4 }, { 40252, 10, -4 }, { -16623, 10, -4 }, { -28704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 12, 13, 14, 15, 15, 18, 20, 21, 23, 24 }, aid2 { 7, 8, 16, 17, 9, 12, 10, 16, 10, 14, 13, 18, 17, 19, 20, 21, 19, 23, 24, 25, 25 } } } } } }, 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 { 483, 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 4 }, { 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 2 }, { 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 '00000371C07B31000000000000000000000000000001600000003C60 8000000000005801FE00001F00140800000C08C19E0C3CC0F35C1000A803357754008280243712 2028D821B874D80860F2C095B1942108608000C8C9871889C09E80000000000200000000000000 040000000000000000'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 "9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydro xamic acid" }, { 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 "9-[(4-fluorophenyl)methyl]-N-hydroxy-3-pyrido[3,4-b]indole carboxamide" }, { 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 "9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]in dole-3-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 "9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]indole-3- carboxamide" }, { 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 "9-[(4-fluorophenyl)methyl]-N-oxidanyl-pyrido[3,4-b]indole- 3-carboxamide" }, { 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 "9-(4-fluorobenzyl)-beta-carboline-3-carbohydroxamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H14FN3O2/c20-13-7-5-12(6-8-13)11-23-17-4-2-1-3 -14(17)15-9-16(19(24)22-25)21-10-18(15)23/h1-10,25H,11H2,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ADHFMENDOUEJRK-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 { 31, 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 "335.10700486" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H14FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C3=CC(=NC=C3N2CC4=CC=C(C=C4)F)C(=O)NO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C3=CC(=NC=C3N2CC4=CC=C(C=C4)F)C(=O)NO" }, { 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 { 672, 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 "335.10700486" } }, count { heavy-atom 25, 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 } } }