PC-Compounds ::= { { id { id cid 66539157 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, element { s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 39 }, aid2 { 13, 16, 18, 28, 14, 30, 31, 8, 10, 42, 13, 17, 31, 32, 60, 9, 40, 41, 12, 15, 19, 20, 13, 21, 22, 14, 43, 18, 23, 44, 17, 24, 26, 23, 21, 45, 22, 46, 47, 48, 49, 25, 50, 27, 29, 27, 51, 52, 31, 53, 54, 55, 56, 57, 34, 58, 59, 35, 36, 37, 38, 39, 61, 62, 63, 37, 64, 38, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 55443, 10, -4 }, { 146279, 10, -4 }, { 136279, 10, -4 }, { 166279, 10, -4 }, { 101279, 10, -4 }, { 55443, 10, -4 }, { 166279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 121279, 10, -4 }, { 61279, 10, -4 }, { 131279, 10, -4 }, { 121279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 136279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 131279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 151279, 10, -4 }, { 2, 10, 0 }, { 131279, 10, -4 }, { 161279, 10, -4 }, { 176279, 10, -4 }, { 196279, 10, -4 }, { 136279, 10, -4 }, { 181279, 10, -4 }, { 181279, 10, -4 }, { 191279, 10, -4 }, { 191279, 10, -4 }, { 206279, 10, -4 }, { 100453, 10, -4 }, { 107356, 10, -4 }, { 104379, 10, -4 }, { 118179, 10, -4 }, { 118179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 134379, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 152356, 10, -4 }, { 145453, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 12653, 10, -3 }, { 12653, 10, -3 }, { 163179, 10, -4 }, { 13091, 10, -3 }, { 139379, 10, -4 }, { 141648, 10, -4 }, { 178179, 10, -4 }, { 178179, 10, -4 }, { 194379, 10, -4 }, { 194379, 10, -4 }, { 206279, 10, -4 }, { 212479, 10, -4 }, { 206279, 10, -4 } }, y { { 21038, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 4943, 10, -4 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { 2299, 10, -3 }, { 1799, 10, -3 }, { 299, 10, -3 }, { 799, 10, -3 }, { 1299, 10, -3 }, { 2299, 10, -3 }, { -21651, 10, -4 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 21651, 10, -4 }, { -30311, 10, -4 }, { 1299, 10, -3 }, { 30311, 10, -4 }, { 1299, 10, -3 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { 221, 10, -3 }, { -1776, 10, -4 }, { 1836, 10, -3 }, { -9699, 10, -4 }, { 1836, 10, -3 }, { -1039, 10, -4 }, { 2702, 10, -3 }, { -1039, 10, -4 }, { 2702, 10, -3 }, { 1836, 10, -3 }, { 2919, 10, -3 }, { -321, 10, -3 }, { 489, 10, -3 }, { 19096, 10, -4 }, { 15111, 10, -4 }, { 2836, 10, -3 }, { 2609, 10, -3 }, { 17621, 10, -4 }, { -17665, 10, -4 }, { -25636, 10, -4 }, { 2702, 10, -3 }, { -33411, 10, -4 }, { -3568, 10, -3 }, { -27211, 10, -4 }, { 7621, 10, -4 }, { 3568, 10, -3 }, { 7621, 10, -4 }, { 3568, 10, -3 }, { 15451, 10, -4 }, { 21651, 10, -4 }, { 27851, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 9, 10, 10, 11, 11, 12, 14, 15, 16, 16, 17, 18, 19, 20, 24, 25, 26, 32, 32, 33, 33, 35, 36 }, aid2 { 13, 16, 13, 17, 12, 15, 19, 20, 21, 22, 14, 18, 23, 17, 24, 26, 23, 21, 22, 25, 27, 27, 35, 36, 37, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 755, 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 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 '00000371E07F30004000000000000000000000000001600000003060 C180000000005801F400001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0612A 384898BC7EEC980F26A2E4B19F87382AE4D411FAE807B0D0120E28000180000041005000030000 008200000000000000'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 "2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino] methyl]phenoxy]-N-(p-tolyl)acetamide" }, { 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 "2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino] methyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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 "2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino] methyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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 "2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino] methyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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 "2-[2-ethoxy-4-[[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] amino]methyl]phenoxy]-N-(4-methylphenyl)ethanamide" }, { 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 "2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino] methyl]phenoxy]-N-(p-tolyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H31N3O3S/c1-4-37-29-18-23(8-16-28(29)38-20-31( 36)34-26-11-5-21(2)6-12-26)19-33-25-13-9-24(10-14-25)32-35-27-15-7-22(3)17-30( 27)39-32/h5-18,33H,4,19-20H2,1-3H3,(H,34,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RPYWQXJYWOSJIY-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 { 75, 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 "537.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "537.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)OCC (=O)NC5=CC=C(C=C5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)OCC (=O)NC5=CC=C(C=C5)C" }, { 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 { 101, 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 "537.20861303" } }, count { heavy-atom 39, 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 } } }