PC-Compounds ::= { { id { id cid 22146959 }, 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 }, element { s, o, o, o, o, 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, 3, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 3, 4, 5, 16, 14, 34, 35, 8, 10, 23, 8, 9, 12, 11, 13, 14, 17, 18, 15, 24, 19, 25, 15, 26, 20, 27, 21, 22, 21, 28, 22, 29, 20, 30, 31, 32, 33 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 80785, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 86118, 10, -4 }, { 2, 10, 0 } }, y { { -26154, 10, -4 }, { 34192, 10, -4 }, { -31154, 10, -4 }, { -34814, 10, -4 }, { -17494, 10, -4 }, { -6154, 10, -4 }, { 8846, 10, -4 }, { 3846, 10, -4 }, { 18846, 10, -4 }, { -11154, 10, -4 }, { 8846, 10, -4 }, { 3499, 10, -4 }, { 23846, 10, -4 }, { 24193, 10, -4 }, { 18846, 10, -4 }, { -21154, 10, -4 }, { -21154, 10, -4 }, { -6154, 10, -4 }, { 8638, 10, -4 }, { 19054, 10, -4 }, { -26154, 10, -4 }, { -11154, 10, -4 }, { -9254, 10, -4 }, { 5746, 10, -4 }, { -27, 10, -2 }, { 30046, 10, -4 }, { 21946, 10, -4 }, { -24254, 10, -4 }, { 46, 10, -4 }, { 5517, 10, -4 }, { 22175, 10, -4 }, { -32354, 10, -4 }, { -8054, 10, -4 }, { 37354, 10, -4 }, { -37354, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 16, 16, 17, 18, 19 }, aid2 { 8, 9, 12, 11, 13, 14, 17, 18, 15, 19, 15, 20, 21, 22, 21, 22, 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 { 467, 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 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 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 '00000371C07A38004000000000000000000000000000000000003060 C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C200402122 00088818066C88082662C2919384700864D011C8D807B0C0B00E80040140001A00000008028000 340000000000000000'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-[(5-hydroxy-1-naphthyl)amino]benzenesulfonic 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-[(5-hydroxy-1-naphthalenyl)amino]benzenesulfonic 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-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic 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-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic 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-[(5-oxidanylnaphthalen-1-yl)amino]benzenesulfonic 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-[(5-hydroxy-1-naphthyl)amino]besylic 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/C16H13NO4S/c18-16-6-2-3-13-14(16)4-1-5-15(13)17-1 1-7-9-12(10-8-11)22(19,20)21/h1-10,17-18H,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMQVFIRGXFWVPH-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 { 31, 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 "315.05652907" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H13NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C=CC=C2O)C(=C1)NC3=CC=C(C=C3)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C=CC=C2O)C(=C1)NC3=CC=C(C=C3)S(=O)(=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 "2021.10.14" }, value fval { 95, 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 "315.05652907" } }, count { heavy-atom 22, 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 } } }