PC-Compounds ::= { { id { id cid 41133336 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 25, 28, 22, 26, 23, 27, 21, 8, 11, 12, 21, 25, 42, 25, 29, 9, 15, 10, 16, 12, 13, 14, 30, 31, 32, 21, 33, 34, 19, 20, 17, 35, 18, 36, 18, 37, 38, 23, 39, 22, 40, 24, 24, 41, 43, 44, 45, 46, 47, 48, 29, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 76649, 10, -4 }, { 82816, 10, -4 }, { 75673, 10, -4 }, { 66353, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 79986, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 59674, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 92601, 10, -4 }, { 85458, 10, -4 }, { 86593, 10, -4 }, { 88655, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 85311, 10, -4 }, { 5864, 10, -3 }, { 91323, 10, -4 }, { 98668, 10, -4 }, { 9388, 10, -3 }, { 84179, 10, -4 }, { 91524, 10, -4 }, { 86736, 10, -4 }, { 90749, 10, -4 }, { 94314, 10, -4 } }, y { { 4153, 10, -3 }, { -5571, 10, -4 }, { -39468, 10, -4 }, { 13391, 10, -4 }, { -6828, 10, -4 }, { 30339, 10, -4 }, { 25697, 10, -4 }, { -3781, 10, -4 }, { 6219, 10, -4 }, { 9267, 10, -4 }, { -16333, 10, -4 }, { 1219, 10, -4 }, { 18772, 10, -4 }, { -18395, 10, -4 }, { -8781, 10, -4 }, { 1122, 10, -3 }, { -3781, 10, -4 }, { 6219, 10, -4 }, { -279, 10, -2 }, { -10952, 10, -4 }, { 20834, 10, -4 }, { -13014, 10, -4 }, { -29963, 10, -4 }, { -2252, 10, -3 }, { 32402, 10, -4 }, { -7634, 10, -4 }, { -4153, 10, -3 }, { 40468, 10, -4 }, { 30682, 10, -4 }, { -17206, 10, -4 }, { -2253, 10, -3 }, { 1219, 10, -4 }, { 24969, 10, -4 }, { 19646, 10, -4 }, { -14981, 10, -4 }, { 1742, 10, -3 }, { -6881, 10, -4 }, { 9319, 10, -4 }, { -32515, 10, -4 }, { -5059, 10, -4 }, { -23798, 10, -4 }, { 34954, 10, -4 }, { -137, 10, -2 }, { -8912, 10, -4 }, { -1567, 10, -4 }, { -47597, 10, -4 }, { -42809, 10, -4 }, { -35463, 10, -4 }, { 45068, 10, -4 }, { 28151, 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 }, aid1 { 1, 1, 5, 5, 7, 7, 8, 8, 9, 9, 10, 14, 14, 15, 16, 17, 19, 20, 22, 23, 28 }, aid2 { 25, 28, 8, 12, 25, 29, 9, 15, 10, 16, 12, 19, 20, 17, 18, 18, 23, 22, 24, 24, 29 } } } } } }, 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 { 539, 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 5 }, { 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 7 }, { 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 '00000371E07B3000400000000000000000000000000162C000003060 0000000000005801FC00001E04100000000C0CC5DE06BFD7F3CC1408AC033577740082F8A9712A 3949D82D3E6C988C27F2C4BD9B8430286DD117C8E827BCE9DC9E80000108000200000000021000 040000000000000000'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-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-thiazol-2- yl-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-[1-[(3,5-dimethoxyphenyl)methyl]-3-indolyl]-N-(2-thiazol yl)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-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(1, 3-thiazol-2-yl)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-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(1,3-thiaz ol-2-yl)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-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(1,3-thiaz ol-2-yl)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-[1-(3,5-dimethoxybenzyl)indol-3-yl]-N-thiazol-2-yl-aceta mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21N3O3S/c1-27-17-9-15(10-18(12-17)28-2)13-25- 14-16(19-5-3-4-6-20(19)25)11-21(26)24-22-23-7-8-29-22/h3-10,12,14H,11,13H2,1-2 H3,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HVNOXMQHBILFKN-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 "407.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.5" }, { 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(=CC(=C1)CN2C=C(C3=CC=CC=C32)CC(=O)NC4=NC=CS4)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(=CC(=C1)CN2C=C(C3=CC=CC=C32)CC(=O)NC4=NC=CS4)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 { 936, 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 "407.13036271" } }, 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 } } }