PC-Compounds ::= { { id { id cid 24747455 }, 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 }, element { br, cl, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 24 }, aid2 { 22, 45, 17, 18, 14, 23, 9, 12, 14, 10, 15, 16, 11, 23, 40, 10, 25, 26, 27, 28, 13, 14, 29, 13, 19, 20, 17, 30, 31, 18, 32, 33, 34, 35, 36, 37, 21, 38, 22, 39, 22, 41, 24, 42, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 13, bottom 14, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 29981, 10, -4 }, { 0, 10, 0 }, { 87636, 10, -4 }, { 8126, 10, -3 }, { 84994, 10, -4 }, { 65424, 10, -4 }, { 81422, 10, -4 }, { 68531, 10, -4 }, { 68531, 10, -4 }, { 78316, 10, -4 }, { 65424, 10, -4 }, { 55962, 10, -4 }, { 55962, 10, -4 }, { 7126, 10, -3 }, { 91207, 10, -4 }, { 74744, 10, -4 }, { 94314, 10, -4 }, { 7785, 10, -3 }, { 47302, 10, -4 }, { 47302, 10, -4 }, { 38641, 10, -4 }, { 38641, 10, -4 }, { 78316, 10, -4 }, { 81422, 10, -4 }, { 62392, 10, -4 }, { 68325, 10, -4 }, { 84454, 10, -4 }, { 78521, 10, -4 }, { 61049, 10, -4 }, { 97346, 10, -4 }, { 91413, 10, -4 }, { 70918, 10, -4 }, { 69275, 10, -4 }, { 9814, 10, -3 }, { 99783, 10, -4 }, { 71712, 10, -4 }, { 77645, 10, -4 }, { 47302, 10, -4 }, { 47302, 10, -4 }, { 6439, 10, -3 }, { 33272, 10, -4 }, { 87316, 10, -4 }, { 83348, 10, -4 }, { 75529, 10, -4 }, { 1, 10, 0 } }, y { { 62265, 10, -4 }, { 41141, 10, -4 }, { 4134, 10, -4 }, { 52265, 10, -4 }, { 64436, 10, -4 }, { 44217, 10, -4 }, { 23145, 10, -4 }, { 69817, 10, -4 }, { 34712, 10, -4 }, { 3265, 10, -3 }, { 60312, 10, -4 }, { 47265, 10, -4 }, { 57265, 10, -4 }, { 52265, 10, -4 }, { 21083, 10, -4 }, { 15702, 10, -4 }, { 11577, 10, -4 }, { 6197, 10, -4 }, { 42265, 10, -4 }, { 62265, 10, -4 }, { 47265, 10, -4 }, { 57265, 10, -4 }, { 71879, 10, -4 }, { 81385, 10, -4 }, { 33839, 10, -4 }, { 28516, 10, -4 }, { 33524, 10, -4 }, { 38847, 10, -4 }, { 64706, 10, -4 }, { 21956, 10, -4 }, { 27279, 10, -4 }, { 20581, 10, -4 }, { 12782, 10, -4 }, { 6698, 10, -4 }, { 14498, 10, -4 }, { 5323, 10, -4 }, { 0, 10, 0 }, { 36065, 10, -4 }, { 68465, 10, -4 }, { 74432, 10, -4 }, { 44165, 10, -4 }, { 79458, 10, -4 }, { 87278, 10, -4 }, { 83311, 10, -4 }, { 41141, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 12, 13, 19, 20, 21 }, aid2 { 8, 13, 19, 20, 21, 22, 22 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 456, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E07B30000410000000000000000000000001600000003C40 00000000000058010000001E0050000001AC28E1980632C083C004008802255250008200002102 040888818864A80A6032C0D5B1972008609600D8CA171C88808E00002010000200000000402000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-bromo-1-(2-morpholinoethyl)-2-oxo-indolin-3-yl]acetam ide;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-bromo-1-[2-(4-morpholinyl)ethyl]-2-oxo-3H-indol-3-yl] acetamide;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]a cetamide;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-bromanyl-1-(2-morpholin-4-ylethyl)-2-oxidanylidene-3H -indol-3-yl]ethanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-bromo-2-keto-1-(2-morpholinoethyl)indolin-3-yl]acetam ide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H20BrN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-1 4(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UPPVUPVMESYBQL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.04548" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H21BrClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1C2=C(C=CC(=C2)Br)N(C1=O)CCN3CCOCC3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1C2=C(C=CC(=C2)Br)N(C1=O)CCN3CCOCC3.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 619, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.04548" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }