PC-Compounds ::= { { id { id cid 16682078 }, 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, 40, 41, 42, 43, 44, 45, 46 }, element { cl, o, o, o, o, o, o, o, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 5, 6, 7, 8, 10, 14, 11, 15, 11, 30, 46, 12, 18, 19, 11, 12, 27, 13, 28, 29, 16, 17, 15, 20, 21, 22, 31, 23, 32, 33, 34, 35, 36, 37, 38, 24, 39, 25, 40, 26, 41, 26, 42, 25, 43, 44, 45 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 4, bottom 10, below 13, parity any, type tetrahedral } }, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 35754, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 45678, 10, -4 }, { 44415, 10, -4 }, { 27094, 10, -4 }, { 30754, 10, -4 }, { 40754, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 50678, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 55678, 10, -4 }, { 55678, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 65678, 10, -4 }, { 65678, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 70678, 10, -4 }, { 40678, 10, -4 }, { 51459, 10, -4 }, { 55444, 10, -4 }, { 42578, 10, -4 }, { 52578, 10, -4 }, { 52578, 10, -4 }, { 61098, 10, -4 }, { 63368, 10, -4 }, { 54898, 10, -4 }, { 43778, 10, -4 }, { 35309, 10, -4 }, { 37578, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 68778, 10, -4 }, { 68778, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 76878, 10, -4 }, { 49784, 10, -4 } }, y { { 866, 10, -3 }, { 66504, 10, -4 }, { 46504, 10, -4 }, { 42844, 10, -4 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 76504, 10, -4 }, { 61504, 10, -4 }, { 51504, 10, -4 }, { 66504, 10, -4 }, { 51504, 10, -4 }, { 61504, 10, -4 }, { 51504, 10, -4 }, { 60165, 10, -4 }, { 42844, 10, -4 }, { 81504, 10, -4 }, { 81504, 10, -4 }, { 66851, 10, -4 }, { 46158, 10, -4 }, { 60165, 10, -4 }, { 42844, 10, -4 }, { 61712, 10, -4 }, { 51296, 10, -4 }, { 51504, 10, -4 }, { 67704, 10, -4 }, { 60678, 10, -4 }, { 67581, 10, -4 }, { 37475, 10, -4 }, { 65534, 10, -4 }, { 37475, 10, -4 }, { 76135, 10, -4 }, { 84604, 10, -4 }, { 86874, 10, -4 }, { 86874, 10, -4 }, { 84604, 10, -4 }, { 76135, 10, -4 }, { 7305, 10, -3 }, { 39958, 10, -4 }, { 65534, 10, -4 }, { 37475, 10, -4 }, { 64833, 10, -4 }, { 48176, 10, -4 }, { 51504, 10, -4 }, { 1056, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 13, 13, 14, 14, 15, 16, 17, 20, 21, 22, 23, 24 }, aid2 { 12, 4, 16, 17, 15, 20, 21, 22, 23, 24, 25, 26, 26, 25 } } } } } }, 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 { 457, 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 8 }, { 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 '00000371E07A38000400000000000000000000000000000000003460 80000000000000914000001E00000800000C14E19806320E830006008002204200000208002020 000888000E88881F262284B11A877822A6C0111FB80790C0A00E00000000000040000000000000 008000000000000000'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-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol ;perchloric 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 "2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol ;perchloric 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 "2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodiox in-3-ol;perchloric 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 "2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol ;perchloric 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 "2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol ;perchloric 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 "2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol ;perchloric 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/C17H19NO3.ClHO4/c1-18(2)12-16-17(19,13-8-4-3-5-9- 13)21-15-11-7-6-10-14(15)20-16;2-1(3,4)5/h3-11,16,19H,12H2,1-2H3;(H,2,3,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XJXWETLSAOYOMF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.0928297" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H20ClNO7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CC1C(OC2=CC=CC=C2O1)(C3=CC=CC=C3)O.OCl(=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 "CN(C)CC1C(OC2=CC=CC=C2O1)(C3=CC=CC=C3)O.OCl(=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 { 113, 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 "385.0928297" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }