PC-Compounds ::= { { id { id cid 24856165 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 25, 25, 25 }, aid2 { 3, 4, 8, 12, 13, 18, 23, 24, 26, 25, 34, 23, 26, 38, 24, 26, 39, 13, 14, 15, 16, 17, 19, 16, 27, 17, 28, 29, 30, 20, 21, 20, 31, 32, 22, 33, 23, 24, 35, 36, 37 }, order { double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 32044, 10, -4 }, { 52465, 10, -4 }, { 40134, 10, -4 }, { 23954, 10, -4 }, { 60555, 10, -4 }, { 77876, 10, -4 }, { 95196, 10, -4 }, { 26166, 10, -4 }, { 77876, 10, -4 }, { 86536, 10, -4 }, { 49677, 10, -4 }, { 37922, 10, -4 }, { 55555, 10, -4 }, { 53745, 10, -4 }, { 39732, 10, -4 }, { 47867, 10, -4 }, { 33854, 10, -4 }, { 60555, 10, -4 }, { 65555, 10, -4 }, { 68646, 10, -4 }, { 60555, 10, -4 }, { 69216, 10, -4 }, { 69216, 10, -4 }, { 77876, 10, -4 }, { 30233, 10, -4 }, { 86536, 10, -4 }, { 59911, 10, -4 }, { 3721, 10, -3 }, { 50389, 10, -4 }, { 27688, 10, -4 }, { 692, 10, -2 }, { 74542, 10, -4 }, { 55186, 10, -4 }, { 2, 10, 0 }, { 35897, 10, -4 }, { 32755, 10, -4 }, { 24569, 10, -4 }, { 77876, 10, -4 }, { 91905, 10, -4 } }, y { { 33362, 10, -4 }, { -851, 10, -3 }, { 3924, 10, -3 }, { 27484, 10, -4 }, { -44387, 10, -4 }, { -14387, 10, -4 }, { -44387, 10, -4 }, { 41452, 10, -4 }, { -44387, 10, -4 }, { -29387, 10, -4 }, { 9091, 10, -4 }, { 25272, 10, -4 }, { 1001, 10, -4 }, { 18227, 10, -4 }, { 8046, 10, -4 }, { 26317, 10, -4 }, { 16136, 10, -4 }, { -14387, 10, -4 }, { 1001, 10, -4 }, { -851, 10, -3 }, { -24387, 10, -4 }, { -29387, 10, -4 }, { -39387, 10, -4 }, { -24387, 10, -4 }, { 50587, 10, -4 }, { -39387, 10, -4 }, { 18875, 10, -4 }, { 2382, 10, -4 }, { 31981, 10, -4 }, { 15488, 10, -4 }, { 6017, 10, -4 }, { -10425, 10, -4 }, { -27487, 10, -4 }, { 40804, 10, -4 }, { 48066, 10, -4 }, { 56251, 10, -4 }, { 53109, 10, -4 }, { -50587, 10, -4 }, { -26287, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 12, 12, 13, 14, 15, 18, 19 }, aid2 { 13, 18, 14, 15, 16, 17, 19, 16, 17, 20, 20 } } } } } }, 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 { 712, 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 3 }, { 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 '00000371C07B38004000000000000000000000000001200000003C40 0000000000000001C000001E04104000000C0481D804330582C004428802A1521070C208102420 000888990608C88C263A8C751A863920ACC53308A98788C8F08E10000000000000002000000000 000000000000000000'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-methyl-4-[5-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)m ethyl]-2-furyl]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-methyl-4-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl ]-2-furanyl]benzenesulfonamide" }, { 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-methyl-4-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene )methyl]furan-2-yl]benzenesulfonamide" }, { 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-methyl-4-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl ]furan-2-yl]benzenesulfonamide" }, { 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-methyl-4-[5-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-y lidene]methyl]furan-2-yl]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-methyl-4-[5-[(2,4,6-triketohexahydropyrimidin-5-ylidene) methyl]-2-furyl]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H13N3O6S/c1-17-26(23,24)11-5-2-9(3-6-11)13-7-4 -10(25-13)8-12-14(20)18-16(22)19-15(12)21/h2-8,17H,1H3,(H2,18,19,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LOVOQJYZAQDGKY-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 { 7, 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 "375.05250632" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H13N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "375.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 143, 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 "375.05250632" } }, count { heavy-atom 26, 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 } } }