PC-Compounds ::= { { id { id cid 24000844 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 20, 22, 28, 43, 28, 10, 12, 16, 12, 19, 8, 13, 19, 21, 22, 38, 11, 14, 13, 15, 13, 17, 29, 18, 30, 31, 32, 33, 18, 34, 35, 22, 36, 37, 23, 25, 24, 39, 26, 28, 27, 40, 27, 41, 42 }, order { single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 80321, 10, -4 }, { 99867, 10, -4 }, { 138961, 10, -4 }, { 122468, 10, -4 }, { 45274, 10, -4 }, { 63518, 10, -4 }, { 57123, 10, -4 }, { 67328, 10, -4 }, { 103534, 10, -4 }, { 37183, 10, -4 }, { 40274, 10, -4 }, { 53364, 10, -4 }, { 50274, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 45274, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 70547, 10, -4 }, { 8704, 10, -3 }, { 113307, 10, -4 }, { 96814, 10, -4 }, { 116361, 10, -4 }, { 126134, 10, -4 }, { 120027, 10, -4 }, { 132854, 10, -4 }, { 1298, 10, -2 }, { 129188, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 51474, 10, -4 }, { 45274, 10, -4 }, { 39074, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 81795, 10, -4 }, { 89385, 10, -4 }, { 101641, 10, -4 }, { 112194, 10, -4 }, { 118134, 10, -4 }, { 138913, 10, -4 }, { 133967, 10, -4 }, { 140854, 10, -4 } }, y { { -264, 10, -4 }, { 397, 10, -3 }, { 12437, 10, -4 }, { 17726, 10, -4 }, { 8862, 10, -4 }, { 5306, 10, -4 }, { -14374, 10, -4 }, { -12287, 10, -4 }, { -12958, 10, -4 }, { 2984, 10, -4 }, { -6527, 10, -4 }, { 2984, 10, -4 }, { -6527, 10, -4 }, { 5306, 10, -4 }, { -14374, 10, -4 }, { 18862, 10, -4 }, { -238, 10, -3 }, { -12287, 10, -4 }, { -238, 10, -3 }, { -7669, 10, -4 }, { -10841, 10, -4 }, { -5552, 10, -4 }, { -1319, 10, -4 }, { 798, 10, -4 }, { -18247, 10, -4 }, { -6608, 10, -4 }, { -1613, 10, -3 }, { 1032, 10, -3 }, { 11225, 10, -4 }, { -20248, 10, -4 }, { 18862, 10, -4 }, { 25062, 10, -4 }, { 18862, 10, -4 }, { -1068, 10, -4 }, { -1691, 10, -3 }, { -10975, 10, -4 }, { -13409, 10, -4 }, { -18862, 10, -4 }, { 3273, 10, -4 }, { -24151, 10, -4 }, { -5295, 10, -4 }, { -20721, 10, -4 }, { 18341, 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 }, aid1 { 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 14, 15, 17, 21, 21, 23, 24, 25, 26 }, aid2 { 10, 12, 12, 19, 8, 13, 19, 11, 14, 13, 15, 13, 17, 18, 18, 23, 25, 24, 26, 27, 27 } } } } } }, 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 { 594, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371C07BB0004000000000000000000000000001600000003C60 8000000000005801FE00001E04180800000C0885DF04B3F8FFCC1208AA0327F27C0092D42F6512 B01DD821387CD8886EF2C0DDD194F5086CDC03C8D9A7BCC8A08E00000040000200000000008000 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 "3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl ]acetyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1- oxoethyl]amino]benzoic acid" }, { 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 "3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl ]acetyl]amino]benzoic acid" }, { 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 "3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl ]acetyl]amino]benzoic acid" }, { 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 "3-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl] ethanoylamino]benzoic acid" }, { 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 "3-[[2-[(5-methyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]acet yl]amino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15N5O3S/c1-24-14-8-3-2-7-13(14)16-17(24)21-19 (23-22-16)28-10-15(25)20-12-6-4-5-11(9-12)18(26)27/h2-9H,10H2,1H3,(H,20,25)(H, 26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GRPTWTHXAPTZDC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.08956053" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(=O)O" }, { 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 { 135, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.08956053" } }, 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 } } }