PC-Compounds ::= { { id { id cid 16415329 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 17, 20, 12, 21, 27, 24, 28, 25, 29, 9, 12, 36, 13, 17, 9, 10, 30, 31, 32, 33, 14, 15, 12, 13, 34, 35, 20, 18, 37, 19, 38, 17, 22, 23, 21, 39, 21, 40, 41, 24, 42, 26, 43, 25, 26, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 54071, 10, -4 }, { 49116, 10, -4 }, { 47751, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 33292, 10, -4 }, { 37891, 10, -4 }, { 31482, 10, -4 }, { 3736, 10, -3 }, { 35549, 10, -4 }, { 35103, 10, -4 }, { 3917, 10, -3 }, { 40981, 10, -4 }, { 45494, 10, -4 }, { 29672, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 49562, 10, -4 }, { 33739, 10, -4 }, { 50981, 10, -4 }, { 43684, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 41874, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 26342, 10, -4 }, { 27175, 10, -4 }, { 425, 10, -2 }, { 41667, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 27126, 10, -4 }, { 49139, 10, -4 }, { 23505, 10, -4 }, { 55728, 10, -4 }, { 30094, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4689, 10, -3 }, { 38229, 10, -4 }, { 36858, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -22903, 10, -4 }, { 4878, 10, -4 }, { 65691, 10, -4 }, { -58781, 10, -4 }, { -68781, 10, -4 }, { 11923, 10, -4 }, { -22903, 10, -4 }, { 29149, 10, -4 }, { 21059, 10, -4 }, { 38284, 10, -4 }, { -5302, 10, -4 }, { 3833, 10, -4 }, { -13392, 10, -4 }, { 3933, 10, -3 }, { 46374, 10, -4 }, { -38781, 10, -4 }, { -28781, 10, -4 }, { 48465, 10, -4 }, { 5551, 10, -3 }, { -13392, 10, -4 }, { 56555, 10, -4 }, { -43781, 10, -4 }, { -43781, 10, -4 }, { -53781, 10, -4 }, { -58781, 10, -4 }, { -53781, 10, -4 }, { 73781, 10, -4 }, { -53781, 10, -4 }, { -73781, 10, -4 }, { 32616, 10, -4 }, { 24689, 10, -4 }, { 17592, 10, -4 }, { 25519, 10, -4 }, { -1835, 10, -4 }, { -9762, 10, -4 }, { 11275, 10, -4 }, { 34314, 10, -4 }, { 45726, 10, -4 }, { 49113, 10, -4 }, { 60526, 10, -4 }, { -8377, 10, -4 }, { -40681, 10, -4 }, { -40681, 10, -4 }, { -56881, 10, -4 }, { 77425, 10, -4 }, { 78797, 10, -4 }, { 70137, 10, -4 }, { -48412, 10, -4 }, { -50681, 10, -4 }, { -5915, 10, -3 }, { -7915, 10, -3 }, { -76881, 10, -4 }, { -68412, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 13, 14, 15, 16, 16, 18, 19, 22, 23, 24, 25 }, aid2 { 17, 20, 13, 17, 14, 15, 20, 18, 19, 22, 23, 21, 21, 24, 26, 25, 26 } } } } } }, 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 { 501, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920E20000100000040004000020000 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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(4-methoxyphe nyl)ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-(4-methoxyphe nyl)ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-( 4-methoxyphenyl)ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-metho xyphenyl)ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-metho xyphenyl)ethyl]ethanamide" }, { 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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(4-methoxyphe nyl)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H24N2O4S/c1-26-18-7-4-15(5-8-18)10-11-23-21(25 )13-17-14-29-22(24-17)16-6-9-19(27-2)20(12-16)28-3/h4-9,12,14H,10-11,13H2,1-3H 3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GATHQIKBELGHLK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.14567842" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CCNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CCNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC" }, { 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 { 979, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.14567842" } }, count { heavy-atom 29, 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 } } }