PC-Compounds ::= { { id { id cid 44825310 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 7, 14, 24, 28, 47, 28, 10, 11, 12, 13, 15, 19, 24, 44, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 17, 18, 22, 23, 17, 19, 20, 37, 21, 38, 21, 24, 39, 40, 41, 25, 42, 26, 43, 27, 45, 27, 46, 28 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 94651, 10, -4 }, { 89651, 10, -4 }, { 99651, 10, -4 }, { 14593, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 130094, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 130094, 10, -4 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 13593, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 135468, 10, -4 }, { 127584, 10, -4 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 13202, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -1053, 10, -3 }, { -1919, 10, -3 }, { -1869, 10, -4 }, { -2053, 10, -3 }, { 1947, 10, -3 }, { 3447, 10, -3 }, { -553, 10, -3 }, { 447, 10, -3 }, { -28577, 10, -4 }, { 447, 10, -3 }, { -1053, 10, -3 }, { 947, 10, -3 }, { -553, 10, -3 }, { -1553, 10, -3 }, { 947, 10, -3 }, { -1553, 10, -3 }, { -1053, 10, -3 }, { -2553, 10, -3 }, { -2553, 10, -3 }, { -12482, 10, -4 }, { -3053, 10, -3 }, { 447, 10, -3 }, { 1947, 10, -3 }, { -2053, 10, -3 }, { 947, 10, -3 }, { 2447, 10, -3 }, { 1947, 10, -3 }, { 2447, 10, -3 }, { 3394, 10, -4 }, { 10296, 10, -4 }, { -15279, 10, -4 }, { -15279, 10, -4 }, { 1422, 10, -3 }, { 1422, 10, -3 }, { -4453, 10, -4 }, { -11356, 10, -4 }, { -433, 10, -3 }, { -2863, 10, -3 }, { -939, 10, -3 }, { -6813, 10, -4 }, { -3673, 10, -3 }, { -173, 10, -3 }, { 2257, 10, -3 }, { -3447, 10, -3 }, { 637, 10, -3 }, { 3067, 10, -3 }, { 2257, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 16, 18, 19, 22, 23, 25, 26 }, aid2 { 17, 18, 22, 23, 17, 19, 21, 21, 25, 26, 27, 27 } } } } } }, 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 { 706, 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 7 }, { 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 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 "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000001600000003C60 80000000000058014000001E04104800000C08C1D80430C983C00202880225D25870C200102502 00088819086CC8086632C0959194710864D401C8D9879CD9A39E08040080000200001008010000 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 "4-[4-(2-oxoindolin-5-yl)sulfonylpiperazin-1-yl]benzoic 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 "4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl ]benzoic acid" }, { 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 "4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl ]benzoic acid" }, { 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 "4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl ]benzoic acid" }, { 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 "4-[4-[(2-oxidanylidene-1,3-dihydroindol-5-yl)sulfonyl]pipe razin-1-yl]benzoic acid" }, { 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 "4-[4-(2-ketoindolin-5-yl)sulfonylpiperazino]benzoic 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/C19H19N3O5S/c23-18-12-14-11-16(5-6-17(14)20-18)28 (26,27)22-9-7-21(8-10-22)15-3-1-13(2-4-15)19(24)25/h1-6,11H,7-10,12H2,(H,20,23 )(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NRZVUWFRIGMPJL-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.10454189" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H19N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC4=C(C=C3)NC(=O) C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC4=C(C=C3)NC(=O) C4" }, { 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 "401.10454189" } }, count { heavy-atom 28, 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 } } }