PC-Compounds ::= { { id { id cid 60863166 }, 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 }, element { s, o, o, o, n, n, n, 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, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 6, 10, 16, 9, 16, 28, 32, 33, 17, 20, 9, 11, 12, 22, 23, 13, 14, 13, 24, 14, 25, 26, 27, 16, 17, 29, 30, 18, 19, 31, 21, 34, 21, 35, 36 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 3845, 10, -3 }, { 3845, 10, -3 }, { 3845, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { 4845, 10, -3 }, { -3655, 10, -3 }, { 845, 10, -3 }, { -155, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { -2155, 10, -3 }, { -1655, 10, -3 }, { -3155, 10, -3 }, { -3655, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { -5155, 10, -3 }, { -7376, 10, -4 }, { -473, 10, -4 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 2655, 10, -3 }, { 2655, 10, -3 }, { -345, 10, -3 }, { -15724, 10, -4 }, { -22627, 10, -4 }, { -3345, 10, -3 }, { 5155, 10, -3 }, { 5155, 10, -3 }, { -4965, 10, -3 }, { -4965, 10, -3 }, { -5775, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 11, 12, 17, 18, 19, 20 }, aid2 { 17, 20, 11, 12, 13, 14, 13, 14, 18, 19, 21, 21 } } } } } }, 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 { 439, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371C07330004000000000000000000000000000000000003C40 0000000000000001C000001E04104000000C08C1DE043C8192C81002A80335775470C280303102 2008D8B93864980820FAC0D591842008609600C8C8071888008E10000000000000002000000000 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 "2-(2-pyridyl)-N-[(4-sulfamoylphenyl)methyl]acetamide" }, { 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 "2-(2-pyridinyl)-N-[(4-sulfamoylphenyl)methyl]acetamide" }, { 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 "2-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]acetami de" }, { 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 "2-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]acetamide" }, { 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 "2-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]ethanamide" }, { 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 "2-(2-pyridyl)-N-(4-sulfamoylbenzyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H15N3O3S/c15-21(19,20)13-6-4-11(5-7-13)10-17-1 4(18)9-12-3-1-2-8-16-12/h1-8H,9-10H2,(H,17,18)(H2,15,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IDNIQQREFGMWHH-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 { 2, 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 "305.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.35" }, { 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=NC(=C1)CC(=O)NCC2=CC=C(C=C2)S(=O)(=O)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=NC(=C1)CC(=O)NCC2=CC=C(C=C2)S(=O)(=O)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 { 111, 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 "305.08341252" } }, count { heavy-atom 21, 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 } } }