PC-Compounds ::= { { id { id cid 24980542 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { br, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 7, 12, 13, 5, 8, 9, 10, 13, 15, 35, 20, 11, 13, 12, 30, 31, 11, 14, 32, 17, 18, 19, 16, 33, 34, 21, 22, 20, 36, 23, 37, 24, 38, 26, 27, 39, 28, 40, 25, 41, 25, 42, 43, 44, 45, 46, 29, 29, 47, 48 }, order { single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 2, 10, 0 }, { 83456, 10, -4 }, { 3732, 10, -3 }, { 63776, 10, -4 }, { 70468, 10, -4 }, { 45981, 10, -4 }, { 91546, 10, -4 }, { 54641, 10, -4 }, { 65856, 10, -4 }, { 65468, 10, -4 }, { 55686, 10, -4 }, { 75366, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 78456, 10, -4 }, { 7948, 10, -3 }, { 63657, 10, -4 }, { 88456, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 83548, 10, -4 }, { 67725, 10, -4 }, { 7767, 10, -3 }, { 94334, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 59659, 10, -4 }, { 64993, 10, -4 }, { 51079, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 74812, 10, -4 }, { 83125, 10, -4 }, { 57491, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 89714, 10, -4 }, { 6408, 10, -3 }, { 80192, 10, -4 }, { 89318, 10, -4 }, { 97978, 10, -4 }, { 9935, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -44715, 10, -4 }, { -5777, 10, -4 }, { 5285, 10, -4 }, { 1217, 10, -4 }, { 8649, 10, -4 }, { -9715, 10, -4 }, { -11654, 10, -4 }, { 5285, 10, -4 }, { -8564, 10, -4 }, { 17309, 10, -4 }, { 1523, 10, -3 }, { -11654, 10, -4 }, { 285, 10, -4 }, { 26444, 10, -4 }, { -14715, 10, -4 }, { -24715, 10, -4 }, { -21165, 10, -4 }, { 2749, 10, -3 }, { 34535, 10, -4 }, { -21165, 10, -4 }, { -29715, 10, -4 }, { -29715, 10, -4 }, { 36625, 10, -4 }, { 4367, 10, -3 }, { 44715, 10, -4 }, { -29255, 10, -4 }, { -39715, 10, -4 }, { -39715, 10, -4 }, { -44715, 10, -4 }, { -8781, 10, -4 }, { -14704, 10, -4 }, { 19378, 10, -4 }, { -8889, 10, -4 }, { -15792, 10, -4 }, { -12815, 10, -4 }, { -26181, 10, -4 }, { 22474, 10, -4 }, { 33886, 10, -4 }, { -26615, 10, -4 }, { -26615, 10, -4 }, { 37273, 10, -4 }, { 48686, 10, -4 }, { 50379, 10, -4 }, { -32899, 10, -4 }, { -34271, 10, -4 }, { -25611, 10, -4 }, { -42815, 10, -4 }, { -50915, 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, aromatic }, aid1 { 2, 2, 4, 4, 5, 7, 8, 10, 12, 14, 14, 16, 16, 17, 18, 19, 21, 22, 23, 24, 27, 28 }, aid2 { 7, 12, 5, 8, 10, 20, 11, 11, 17, 18, 19, 21, 22, 20, 23, 24, 27, 28, 25, 25, 29, 29 } } } } } }, 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 { 545, 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 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 6 }, { 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 '00000371E07BB000001000000000000000000000000162C000003060 0000000000000001F400001E005C000001AC0CC19E04328492D80000AB03A572560092040027A2 0438D8A1BE6CFA0A66BAC0D5F394B588668E18D8CBD71C88808E00000010000000000000002000 000000000000000000'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-bromophenyl)methyl]-2-[(3-methylisoxazol-5-yl)methyl ]-5-phenyl-pyrazole-3-carboxamide" }, { 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-bromophenyl)methyl]-2-[(3-methyl-5-isoxazolyl)methyl ]-5-phenyl-3-pyrazolecarboxamide" }, { 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-bromophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5 -yl)methyl]-5-phenylpyrazole-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 "N-[(3-bromophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)met hyl]-5-phenylpyrazole-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 "N-[(3-bromophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)met hyl]-5-phenyl-pyrazole-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 "N-(3-bromobenzyl)-2-[(3-methylisoxazol-5-yl)methyl]-5-phen yl-pyrazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19BrN4O2/c1-15-10-19(29-26-15)14-27-21(12-20( 25-27)17-7-3-2-4-8-17)22(28)24-13-16-6-5-9-18(23)11-16/h2-12H,13-14H2,1H3,(H,2 4,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VSOVIZYOTNJSRJ-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 { 42, 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 "450.06914" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19BrN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NOC(=C1)CN2C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC(=CC=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NOC(=C1)CN2C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC4=CC(=CC=C4)Br" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.06914" } }, count { heavy-atom 29, 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 } } }