PC-Compounds ::= { { id { id cid 2998821 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 6, 7, 10, 31, 13, 14, 21, 27, 22, 27, 11, 12, 15, 18, 22, 44, 25, 50, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 16, 17, 19, 40, 20, 41, 19, 20, 42, 43, 22, 23, 45, 46, 47, 48, 26, 27, 28, 26, 29, 49, 30, 51, 30, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 3, top 22, bottom 23, below 45, 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 }, conformers { { x { { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 } }, y { { 5817, 10, -3 }, { -6683, 10, -3 }, { 1317, 10, -3 }, { -683, 10, -3 }, { 2817, 10, -3 }, { 6683, 10, -3 }, { 4951, 10, -3 }, { -4683, 10, -3 }, { -683, 10, -3 }, { 5317, 10, -3 }, { -5183, 10, -3 }, { -5183, 10, -3 }, { -6183, 10, -3 }, { -6183, 10, -3 }, { -3683, 10, -3 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { -1683, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { 817, 10, -3 }, { -183, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { 4317, 10, -3 }, { 3817, 10, -3 }, { 2317, 10, -3 }, { 2317, 10, -3 }, { 3817, 10, -3 }, { 2817, 10, -3 }, { 6317, 10, -3 }, { -52907, 10, -4 }, { -46004, 10, -4 }, { -46004, 10, -4 }, { -52907, 10, -4 }, { -67656, 10, -4 }, { -60754, 10, -4 }, { -60754, 10, -4 }, { -67656, 10, -4 }, { -3493, 10, -3 }, { -3493, 10, -3 }, { -1873, 10, -3 }, { -1873, 10, -3 }, { -373, 10, -3 }, { 1437, 10, -3 }, { 18539, 10, -4 }, { 1627, 10, -3 }, { 7801, 10, -4 }, { 4127, 10, -3 }, { 5627, 10, -3 }, { 1697, 10, -3 }, { 4127, 10, -3 }, { 2507, 10, -3 }, { 578, 10, -2 }, { 6627, 10, -3 }, { 68539, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 18, 21, 24, 24, 25, 25, 28, 29 }, aid2 { 16, 17, 19, 20, 19, 20, 23, 26, 28, 26, 29, 30, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 711, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004000000000000000000000000000000000003C60 80000000000000014000001E04104000000C1CE19806B2C883C00402880225D258728200002502 00088801486CC80A2632C0B59D87310864D401D8E987BCC8208E00008040000000000001008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-methyl-2-(4-morpholinoanilino)-2-oxo-ethyl] 3-(methanesulfonamido)benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-[(4-morpholin-4-ylphenyl)amino]-1-oxidanylidene-propan- 2-yl] 3-(methylsulfonylamino)benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(methanesulfonamido)benzoic acid [2-keto-1-methyl-2-(4-morpholinoanilino)ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H25N3O6S/c1-15(30-21(26)16-4-3-5-18(14-16)23-3 1(2,27)28)20(25)22-17-6-8-19(9-7-17)24-10-12-29-13-11-24/h3-9,14-15,23H,10-13H 2,1-2H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UWRANEOUFWFWAI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 18, 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 "447.14640670" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H25N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=CC(=CC=C3)NS(=O)(= O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=CC(=CC=C3)NS(=O)(= O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 122, 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 "447.14640670" } }, count { heavy-atom 31, 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 } } }