PC-Compounds ::= { { id { id cid 65096 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 2, 5, 6, 7, 19, 18, 21, 20, 38, 13, 14, 26, 15, 20, 31, 11, 12, 14, 13, 16, 15, 23, 24, 17, 25, 27, 28, 18, 29, 19, 30, 19, 22, 32, 33, 34, 35, 36, 37 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 97905, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 65443, 10, -4 }, { 81441, 10, -4 }, { 65443, 10, -4 }, { 55981, 10, -4 }, { 6855, 10, -3 }, { 55981, 10, -4 }, { 71279, 10, -4 }, { 78335, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 91226, 10, -4 }, { 3, 10, 0 }, { 94333, 10, -4 }, { 68344, 10, -4 }, { 62411, 10, -4 }, { 77479, 10, -4 }, { 67369, 10, -4 }, { 7854, 10, -3 }, { 84473, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 77301, 10, -4 }, { 362, 10, -2 }, { 3, 10, 0 }, { 238, 10, -2 }, { 100226, 10, -4 }, { 96259, 10, -4 }, { 8844, 10, -3 }, { 24631, 10, -4 } }, y { { -23794, 10, -4 }, { -13794, 10, -4 }, { 6206, 10, -4 }, { 19945, 10, -4 }, { -33794, 10, -4 }, { -23794, 10, -4 }, { -23794, 10, -4 }, { -11841, 10, -4 }, { 25326, 10, -4 }, { 4254, 10, -4 }, { 1206, 10, -4 }, { 13759, 10, -4 }, { -8794, 10, -4 }, { -3794, 10, -4 }, { 15821, 10, -4 }, { 6206, 10, -4 }, { -13794, 10, -4 }, { 1206, 10, -4 }, { -8794, 10, -4 }, { 27388, 10, -4 }, { 16206, 10, -4 }, { 36894, 10, -4 }, { 19956, 10, -4 }, { 14632, 10, -4 }, { -3794, 10, -4 }, { -17734, 10, -4 }, { 9624, 10, -4 }, { 14948, 10, -4 }, { 12406, 10, -4 }, { -19994, 10, -4 }, { 29941, 10, -4 }, { 16206, 10, -4 }, { 22406, 10, -4 }, { 16206, 10, -4 }, { 34968, 10, -4 }, { 42787, 10, -4 }, { 3882, 10, -3 }, { -36894, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 11, 11, 13, 16, 17, 18 }, aid2 { 13, 14, 11, 14, 13, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 491, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 '00000371E07338004000000000000000000000000001600000003000 0000000000005801F000001E00100800000C0CC19E063EC6F2C99480A803357754308288203122 2000D9A03EEC980D26E2C4B19B84302A66D619CAE807B0D0F30EA0400102000240004080020400 048000000000000000'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-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate" }, { 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 "sulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester" }, { 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-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate" }, { 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-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate" }, { 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-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate" }, { 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 "sulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(1 7,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QQEILXDLZRLTME-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 { 6, 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 "328.07290741" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H16N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=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 "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=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 "2021.05.07" }, value fval { 126, 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 "328.07290741" } }, 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 } } }