PC-Compounds ::= { { id { id cid 1811797 }, 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 }, element { s, 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 26, 26, 26 }, aid2 { 3, 4, 6, 13, 23, 24, 25, 9, 10, 19, 24, 24, 25, 49, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 15, 16, 35, 17, 36, 18, 37, 18, 38, 19, 23, 21, 22, 39, 40, 25, 41, 42, 26, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, 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 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 40878, 10, -4 }, { 3809, 10, -3 }, { 2191, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 38621, 10, -4 }, { 42688, 10, -4 }, { 44499, 10, -4 }, { 2191, 10, -3 }, { 35, 10, -1 }, { 3681, 10, -3 }, { 40432, 10, -4 }, { 4119, 10, -3 }, { 43754, 10, -4 }, { 16246, 10, -4 }, { 1881, 10, -3 }, { 41064, 10, -4 }, { 34352, 10, -4 }, { 25648, 10, -4 }, { 18936, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 47828, 10, -4 }, { 46995, 10, -4 }, { 49639, 10, -4 }, { 48806, 10, -4 }, { 16013, 10, -4 }, { 34768, 10, -4 }, { 3791, 10, -3 }, { 46095, 10, -4 }, { 47044, 10, -4 } }, y { { 40838, 10, -4 }, { -1455, 10, -3 }, { 40838, 10, -4 }, { 40838, 10, -4 }, { -32821, 10, -4 }, { 50838, 10, -4 }, { -5039, 10, -4 }, { -2264, 10, -3 }, { 56716, 10, -4 }, { 56716, 10, -4 }, { 66227, 10, -4 }, { 66227, 10, -4 }, { 30838, 10, -4 }, { 25838, 10, -4 }, { 25838, 10, -4 }, { 15838, 10, -4 }, { 15838, 10, -4 }, { 10838, 10, -4 }, { 838, 10, -4 }, { -49001, 10, -4 }, { -39866, 10, -4 }, { -57091, 10, -4 }, { -5039, 10, -4 }, { -1455, 10, -3 }, { -31776, 10, -4 }, { -66227, 10, -4 }, { 51347, 10, -4 }, { 59238, 10, -4 }, { 59238, 10, -4 }, { 51347, 10, -4 }, { 67516, 10, -4 }, { 72393, 10, -4 }, { 72393, 10, -4 }, { 67516, 10, -4 }, { 28938, 10, -4 }, { 28938, 10, -4 }, { 12738, 10, -4 }, { 12738, 10, -4 }, { -45534, 10, -4 }, { -53461, 10, -4 }, { -43333, 10, -4 }, { -35406, 10, -4 }, { -60558, 10, -4 }, { -52632, 10, -4 }, { -3124, 10, -4 }, { -63705, 10, -4 }, { -71891, 10, -4 }, { -68749, 10, -4 }, { -21992, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 13, 13, 14, 15, 16, 17, 19 }, aid2 { 23, 24, 19, 24, 14, 15, 16, 17, 18, 18, 23 } } } } } }, 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 { 565, 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 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 '00000371E07B3000600000000000000000000000000162C000003000 0000000000000001C000001E04104000000C08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271880800E10000000000000002000000000 000000000000000000'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 "N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]pentana mide" }, { 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 "N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]pentan amide" }, { 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 "N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol- 2-yl]pentanamide" }, { 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 "N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pe ntanamide" }, { 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 "N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pe ntanamide" }, { 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 "N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]valeramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H23N3O3S2/c1-2-3-6-17(22)20-18-19-16(13-25-18) 14-7-9-15(10-8-14)26(23,24)21-11-4-5-12-21/h7-10,13H,2-6,11-12H2,1H3,(H,19,20, 22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BYZVOEPHDKKTMB-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 { 31, 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 "393.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.11808395" } }, count { heavy-atom 26, 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 } } }