PC-Compounds ::= { { id { id cid 56973479 }, 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 }, element { br, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 24, 3, 4, 7, 15, 13, 14, 9, 25, 12, 32, 33, 12, 13, 11, 13, 16, 14, 17, 14, 19, 20, 18, 26, 21, 27, 21, 30, 22, 28, 23, 29, 31, 24, 34, 24, 35 }, order { single, double, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 6492, 10, -3 }, { 6492, 10, -3 }, { 73981, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 73981, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 24631, 10, -4 }, { 64848, 10, -4 }, { 64848, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 79338, 10, -4 }, { 79338, 10, -4 }, { 3, 10, 0 }, { 24631, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 } }, y { { -4, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { -1, 10, 0 }, { 9653, 10, -4 }, { 30347, 10, -4 }, { 14792, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { 25208, 10, -4 }, { -25, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { 131, 10, -2 }, { 3454, 10, -4 }, { 36546, 10, -4 }, { -119, 10, -2 }, { -119, 10, -2 }, { 11671, 10, -4 }, { 28329, 10, -4 }, { 362, 10, -2 }, { 269, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 15, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 11, 16, 17, 19, 20, 18, 21, 21, 22, 23, 24, 24 } } } } } }, 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 { 675, 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 6 }, { 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 '00000371C07B38004010000000000000000000000000000000003060 80000000000000814000001E0450400001AC0C81D8003001804000028802A45240704200102400 040888198000E8082032809511802100208000088BD71989808E80010000001000000002000000 200000000000000000'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-amino-1,4-dioxo-2-naphthyl)-4-bromo-benzenesulfonamide" }, { 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-amino-1,4-dioxo-2-naphthalenyl)-4-bromobenzenesulfona mide" }, { 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-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzene sulfonamide" }, { 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-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfona mide" }, { 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-azanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-broma nyl-benzenesulfonamide" }, { 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-amino-1,4-diketo-2-naphthyl)-4-bromo-benzenesulfonami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H11BrN2O4S/c17-9-5-7-10(8-6-9)24(22,23)19-14-1 3(18)15(20)11-3-1-2-4-12(11)16(14)21/h1-8,19H,18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YYYGEDQXOCZFFM-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 { 24, 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 "405.96229" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H11BrN2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.2" }, { 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)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)Br)N" }, { 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)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)Br)N" }, { 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 { 115, 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 "405.96229" } }, count { heavy-atom 24, 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 } } }