PC-Compounds ::= { { id { id cid 68933 }, 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 }, element { s, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 2, 3, 4, 8, 14, 19, 14, 16, 14, 17, 11, 29, 30, 9, 10, 12, 20, 13, 21, 12, 13, 22, 23, 16, 17, 18, 24, 25, 26, 27, 28 }, order { double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 24631, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 67741, 10, -4 }, { 7001, 10, -3 }, { 61541, 10, -4 }, { 24631, 10, -4 }, { 35369, 10, -4 } }, y { { 655, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { 1655, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { -3345, 10, -3 }, { -345, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { -2345, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { 2155, 10, -3 }, { 3155, 10, -3 }, { 2155, 10, -3 }, { 3655, 10, -3 }, { 3655, 10, -3 }, { 1965, 10, -3 }, { -535, 10, -3 }, { -535, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { 1845, 10, -3 }, { 4275, 10, -3 }, { 31181, 10, -4 }, { 3965, 10, -3 }, { 41919, 10, -4 }, { -3655, 10, -3 }, { -3655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 10, 11, 11, 15, 15 }, aid2 { 14, 16, 14, 17, 9, 10, 12, 13, 12, 13, 16, 17 } } } } } }, 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 { 352, 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 '00000371C073B0004000000000000000000000000000000000003C40 0000000000000001C000001C04104000000C08C15A043FD196481002A00234676470C280393102 A009D8382864988828A2C0D9D184240868900248C8271000000000040000000000000008000000 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 "4-amino-N-(5-methylpyrimidin-2-yl)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 "4-amino-N-(5-methyl-2-pyrimidinyl)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 "4-amino-N-(5-methylpyrimidin-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 "4-amino-N-(5-methylpyrimidin-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 "4-azanyl-N-(5-methylpyrimidin-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 "4-amino-N-(5-methylpyrimidin-2-yl)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/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4- 2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DZQVFHSCSRACSX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 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 "264.06809681" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H12N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)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 { 106, 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 "264.06809681" } }, count { heavy-atom 18, 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 2 } } }