PC-Compounds ::= { { id { id cid 4009042 }, 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 }, 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, 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, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 14, 25, 28, 26, 29, 22, 10, 11, 12, 12, 13, 18, 22, 43, 9, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 38, 16, 17, 19, 39, 20, 40, 19, 20, 41, 42, 22, 23, 24, 26, 44, 25, 45, 27, 27, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 50981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 35103, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 30103, 10, -4 }, { 22013, 10, -4 }, { 38193, 10, -4 }, { 25103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 34252, 10, -4 }, { 25954, 10, -4 }, { 18913, 10, -4 }, { 16349, 10, -4 }, { 43857, 10, -4 }, { 41293, 10, -4 }, { 19038, 10, -4 }, { 25751, 10, -4 }, { 59967, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { 38455, 10, -4 }, { -51934, 10, -4 }, { -51934, 10, -4 }, { -16934, 10, -4 }, { 46545, 10, -4 }, { 28944, 10, -4 }, { -16934, 10, -4 }, { 61934, 10, -4 }, { 56056, 10, -4 }, { 56056, 10, -4 }, { 46545, 10, -4 }, { 38455, 10, -4 }, { 23066, 10, -4 }, { 28944, 10, -4 }, { 13066, 10, -4 }, { 8066, 10, -4 }, { 8066, 10, -4 }, { -6934, 10, -4 }, { -1934, 10, -4 }, { -1934, 10, -4 }, { -31934, 10, -4 }, { -21934, 10, -4 }, { -36934, 10, -4 }, { -36934, 10, -4 }, { -46934, 10, -4 }, { -46934, 10, -4 }, { -51934, 10, -4 }, { -61934, 10, -4 }, { -61934, 10, -4 }, { 66541, 10, -4 }, { 66541, 10, -4 }, { 61425, 10, -4 }, { 53534, 10, -4 }, { 53534, 10, -4 }, { 61425, 10, -4 }, { 45256, 10, -4 }, { 40379, 10, -4 }, { 27028, 10, -4 }, { 11166, 10, -4 }, { 11166, 10, -4 }, { -5034, 10, -4 }, { -5034, 10, -4 }, { -20034, 10, -4 }, { -33834, 10, -4 }, { -33834, 10, -4 }, { -58134, 10, -4 }, { -61934, 10, -4 }, { -68134, 10, -4 }, { -61934, 10, -4 }, { -61934, 10, -4 }, { -68134, 10, -4 }, { -61934, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 13, 15, 15, 16, 17, 18, 18, 21, 21, 23, 24, 25, 26 }, aid2 { 12, 14, 12, 13, 14, 16, 17, 19, 20, 19, 20, 23, 24, 26, 25, 27, 27 } } } } } }, 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 { 525, 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 1 }, { 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 6 }, { 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 '00000371E07B3000400000000000000000000000000162C000003060 0000000000000001D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A 380988353E6CD88C27B2E4BD9B8431286DD417C8E9A7BAE89C8E08000108000000001000021000 000000000000000000'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 "3,5-dimethoxy-N-[4-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]b enzamide" }, { 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 "3,5-dimethoxy-N-[4-[2-(1-pyrrolidinyl)-4-thiazolyl]phenyl] benzamide" }, { 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 "3,5-dimethoxy-N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4 -yl)phenyl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phe nyl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phe nyl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-(2-pyrrolidinothiazol-4-yl)phenyl]benza mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O3S/c1-27-18-11-16(12-19(13-18)28-2)21(26 )23-17-7-5-15(6-8-17)20-14-29-22(24-20)25-9-3-4-10-25/h5-8,11-14H,3-4,9-10H2,1 -2H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IUIIZFQILUUWLT-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 { 43, 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 "409.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N4CCCC4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N4CCCC4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 919, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.14601278" } }, 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 } } }