PC-Compounds ::= { { id { id cid 12005900 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 4, 5, 7, 14, 11, 48, 8, 13, 20, 59, 9, 10, 19, 11, 35, 36, 12, 37, 38, 13, 39, 20, 40, 41, 42, 43, 21, 22, 16, 17, 23, 18, 24, 19, 25, 19, 26, 44, 45, 27, 46, 28, 47, 30, 49, 31, 50, 32, 51, 33, 52, 29, 53, 29, 54, 34, 32, 55, 33, 56, 57, 58, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 13, below 39, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 71254, 10, -4 }, { 71254, 10, -4 }, { 53934, 10, -4 }, { 81254, 10, -4 }, { 61254, 10, -4 }, { 105895, 10, -4 }, { 71254, 10, -4 }, { 45274, 10, -4 }, { 62594, 10, -4 }, { 79915, 10, -4 }, { 62594, 10, -4 }, { 88575, 10, -4 }, { 53934, 10, -4 }, { 71254, 10, -4 }, { 50274, 10, -4 }, { 40274, 10, -4 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 45274, 10, -4 }, { 97235, 10, -4 }, { 79915, 10, -4 }, { 62594, 10, -4 }, { 57123, 10, -4 }, { 33424, 10, -4 }, { 63518, 10, -4 }, { 27029, 10, -4 }, { 79915, 10, -4 }, { 62594, 10, -4 }, { 71254, 10, -4 }, { 67328, 10, -4 }, { 23219, 10, -4 }, { 70547, 10, -4 }, { 2, 10, 0 }, { 71254, 10, -4 }, { 60474, 10, -4 }, { 56488, 10, -4 }, { 75929, 10, -4 }, { 839, 10, -2 }, { 62594, 10, -4 }, { 9256, 10, -3 }, { 8459, 10, -3 }, { 51813, 10, -4 }, { 47828, 10, -4 }, { 9325, 10, -3 }, { 10122, 10, -3 }, { 85284, 10, -4 }, { 57225, 10, -4 }, { 76624, 10, -4 }, { 55139, 10, -4 }, { 35408, 10, -4 }, { 65365, 10, -4 }, { 25182, 10, -4 }, { 85284, 10, -4 }, { 57225, 10, -4 }, { 71459, 10, -4 }, { 19088, 10, -4 }, { 76607, 10, -4 }, { 1394, 10, -3 }, { 111265, 10, -4 }, { 77454, 10, -4 }, { 71254, 10, -4 }, { 65054, 10, -4 } }, y { { 19118, 10, -4 }, { -10882, 10, -4 }, { -20882, 10, -4 }, { 19118, 10, -4 }, { 19118, 10, -4 }, { 9118, 10, -4 }, { 9118, 10, -4 }, { -25882, 10, -4 }, { 4118, 10, -4 }, { 4118, 10, -4 }, { -5882, 10, -4 }, { 9118, 10, -4 }, { -10882, 10, -4 }, { 29118, 10, -4 }, { -5127, 10, -3 }, { -5127, 10, -3 }, { -4176, 10, -3 }, { -4176, 10, -3 }, { -35882, 10, -4 }, { 4118, 10, -4 }, { 34118, 10, -4 }, { 34118, 10, -4 }, { -59118, 10, -4 }, { -59118, 10, -4 }, { -39438, 10, -4 }, { -39438, 10, -4 }, { 44118, 10, -4 }, { 44118, 10, -4 }, { 49118, 10, -4 }, { -57031, 10, -4 }, { -57031, 10, -4 }, { -47124, 10, -4 }, { -47124, 10, -4 }, { 59118, 10, -4 }, { 9944, 10, -4 }, { 3041, 10, -4 }, { -632, 10, -4 }, { -632, 10, -4 }, { -12082, 10, -4 }, { 13867, 10, -4 }, { 13867, 10, -4 }, { -5056, 10, -4 }, { -11959, 10, -4 }, { -632, 10, -4 }, { -632, 10, -4 }, { 31018, 10, -4 }, { 31018, 10, -4 }, { -7782, 10, -4 }, { -64992, 10, -4 }, { -64992, 10, -4 }, { -33519, 10, -4 }, { -33519, 10, -4 }, { 47218, 10, -4 }, { 47218, 10, -4 }, { -61654, 10, -4 }, { -61654, 10, -4 }, { -45812, 10, -4 }, { -45812, 10, -4 }, { 6018, 10, -4 }, { 59118, 10, -4 }, { 65318, 10, -4 }, { 59118, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 14, 14, 15, 15, 16, 16, 17, 18, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31 }, aid2 { 2, 21, 22, 17, 23, 18, 24, 25, 26, 27, 28, 30, 31, 32, 33, 29, 29, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 751, 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 7 }, { 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 2 }, { 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 10 }, { 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 '00000371E07B38004000000000000000000000000001800000003060 C0000000000060015000001E04044800000C1CE1D806320182100202A003206200704200102000 000888182800980B30A28011108460002280009988070080C00E90000000001000002000000000 200001000008000000'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 "N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxy-propyl]-N-(3-hy droxypropyl)-4-methyl-benzenesulfonamide" }, { 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 "N-[3-(9-fluorenylideneamino)oxy-2-hydroxypropyl]-N-(3-hydr oxypropyl)-4-methylbenzenesulfonamide" }, { 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 "N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-< I>N-(3-hydroxypropyl)-4-methylbenzenesulfonamide" }, { 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 "N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(3-hyd roxypropyl)-4-methylbenzenesulfonamide" }, { 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 "N-[3-(fluoren-9-ylideneamino)oxy-2-oxidanyl-propyl]-4-meth yl-N-(3-oxidanylpropyl)benzenesulfonamide" }, { 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 "N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxy-propyl]-N-(3-hy droxypropyl)-4-methyl-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H28N2O5S/c1-19-11-13-21(14-12-19)34(31,32)28(1 5-6-16-29)17-20(30)18-33-27-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-5,7-14 ,20,29-30H,6,15-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YAIYZBXJEQCEIX-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 { 39, 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 "480.17189317" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N(CCCO)CC(CON=C2C3=CC=CC=C3C4=CC=CC =C42)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N(CCCO)CC(CON=C2C3=CC=CC=C3C4=CC=CC =C42)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 { 108, 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 "480.17189317" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }