PC-Compounds ::= { { id { id cid 16194533 }, 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 }, element { br, br, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24 }, aid2 { 22, 23, 14, 20, 7, 10, 14, 15, 18, 37, 8, 11, 25, 9, 26, 27, 10, 12, 13, 28, 29, 30, 15, 31, 16, 32, 17, 16, 33, 34, 35, 36, 19, 38, 20, 21, 22, 23, 39, 24, 24, 40 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 11, below 25, parity any, type tetrahedral }, planar { left 18, ltop 6, lbottom 38, right 19, rtop 21, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 95172, 10, -4 }, { 3732, 10, -3 }, { 98744, 10, -4 }, { 63301, 10, -4 }, { 10458, 10, -3 }, { 98744, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 11458, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 101851, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 111636, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 107397, 10, -4 }, { 104118, 10, -4 }, { 96234, 10, -4 }, { 11458, 10, -3 }, { 12078, 10, -3 }, { 11458, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 110357, 10, -4 }, { 117703, 10, -4 }, { 112914, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 } }, y { { -2, 10, -4 }, { 29998, 10, -4 }, { -29998, 10, -4 }, { -10002, 10, -4 }, { -1305, 10, -3 }, { 4998, 10, -4 }, { -5002, 10, -4 }, { 3045, 10, -4 }, { -2, 10, -4 }, { -10002, 10, -4 }, { -5002, 10, -4 }, { 4998, 10, -4 }, { -15002, 10, -4 }, { -22555, 10, -4 }, { -2, 10, -4 }, { -10002, 10, -4 }, { -24617, 10, -4 }, { -2, 10, -4 }, { 4998, 10, -4 }, { -2, 10, -4 }, { 14998, 10, -4 }, { 4998, 10, -4 }, { 19998, 10, -4 }, { 14998, 10, -4 }, { -10525, 10, -4 }, { 6137, 10, -4 }, { 8714, 10, -4 }, { -11202, 10, -4 }, { -5002, 10, -4 }, { 1198, 10, -4 }, { 11198, 10, -4 }, { -21202, 10, -4 }, { -13102, 10, -4 }, { -30684, 10, -4 }, { -25896, 10, -4 }, { -1855, 10, -3 }, { 11198, 10, -4 }, { -6202, 10, -4 }, { 18098, 10, -4 }, { 18098, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 10, 12, 13, 15 }, aid2 { 11, 10, 12, 13, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 653, 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 3 }, { 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 1 }, { 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 2 }, { 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 '00000371E07B30000018000000000000000000000001600000003040 00000000000058010000001E00500000018C2CC1980432C083C000008802A55650008200002102 000888810864E8282022C09191842008609600C8C9C71080800E00008040000200000001008000 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 "(6E)-6-[[(1-acetyl-2-methyl-indolin-5-yl)amino]methylene]- 2,4-dibromo-cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]me thylidene]-2,4-dibromo-1-cyclohexa-2,4-dienone" }, { 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 "(6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)a mino]methylidene]-2,4-dibromocyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]me thylidene]-2,4-dibromocyclohexa-2,4-dien-1-one" }, { 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 "(6E)-2,4-bis(bromanyl)-6-[[(1-ethanoyl-2-methyl-2,3-dihydr oindol-5-yl)amino]methylidene]cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[[(1-acetyl-2-methyl-indolin-5-yl)amino]methylene]- 2,4-dibromo-cyclohexa-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16Br2N2O2/c1-10-5-12-7-15(3-4-17(12)22(10)11( 2)23)21-9-13-6-14(19)8-16(20)18(13)24/h3-4,6-10,21H,5H2,1-2H3/b13-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OWRRMXMXMHCOEO-UKTHLTGXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.95580" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16Br2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)NC=C3C=C(C=C(C3=O)Br)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)N/C=C/3\C=C(C=C(C3=O)Br)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 494, 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 "449.95785" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }