PC-Compounds ::= { { id { id cid 27444364 }, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 6, 13, 22, 25, 21, 9, 10, 21, 22, 47, 22, 23, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 17, 39, 18, 40, 17, 18, 19, 41, 42, 20, 43, 44, 21, 45, 46, 24, 25, 26, 27, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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 { { 64021, 10, -4 }, { 54791, 10, -4 }, { 74021, 10, -4 }, { 54021, 10, -4 }, { 64021, 10, -4 }, { 64021, 10, -4 }, { 46701, 10, -4 }, { 38611, 10, -4 }, { 72112, 10, -4 }, { 55931, 10, -4 }, { 69021, 10, -4 }, { 59021, 10, -4 }, { 64021, 10, -4 }, { 72682, 10, -4 }, { 55361, 10, -4 }, { 64021, 10, -4 }, { 72682, 10, -4 }, { 55361, 10, -4 }, { 64021, 10, -4 }, { 55361, 10, -4 }, { 55361, 10, -4 }, { 46701, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 51701, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 75212, 10, -4 }, { 77776, 10, -4 }, { 50267, 10, -4 }, { 52831, 10, -4 }, { 75086, 10, -4 }, { 68373, 10, -4 }, { 5967, 10, -3 }, { 52957, 10, -4 }, { 78051, 10, -4 }, { 49992, 10, -4 }, { 78051, 10, -4 }, { 49992, 10, -4 }, { 66142, 10, -4 }, { 70127, 10, -4 }, { 53241, 10, -4 }, { 49255, 10, -4 }, { 41332, 10, -4 }, { 55345, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 } }, y { { 42658, 10, -4 }, { -3322, 10, -3 }, { 42658, 10, -4 }, { 42658, 10, -4 }, { -17342, 10, -4 }, { 52658, 10, -4 }, { -17342, 10, -4 }, { -3322, 10, -3 }, { 58536, 10, -4 }, { 58536, 10, -4 }, { 68046, 10, -4 }, { 68046, 10, -4 }, { 32658, 10, -4 }, { 27658, 10, -4 }, { 27658, 10, -4 }, { 12658, 10, -4 }, { 17658, 10, -4 }, { 17658, 10, -4 }, { 2658, 10, -4 }, { -2342, 10, -4 }, { -12342, 10, -4 }, { -27342, 10, -4 }, { -4273, 10, -3 }, { -50821, 10, -4 }, { -4273, 10, -3 }, { -49775, 10, -4 }, { -59956, 10, -4 }, { -57866, 10, -4 }, { -68046, 10, -4 }, { -67001, 10, -4 }, { 53166, 10, -4 }, { 61057, 10, -4 }, { 61057, 10, -4 }, { 53166, 10, -4 }, { 69335, 10, -4 }, { 74212, 10, -4 }, { 74212, 10, -4 }, { 69335, 10, -4 }, { 30758, 10, -4 }, { 30758, 10, -4 }, { 14558, 10, -4 }, { 14558, 10, -4 }, { -3168, 10, -4 }, { 3735, 10, -4 }, { 3484, 10, -4 }, { -3419, 10, -4 }, { -14242, 10, -4 }, { -47746, 10, -4 }, { -44111, 10, -4 }, { -60604, 10, -4 }, { -57218, 10, -4 }, { -7371, 10, -3 }, { -72017, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 13, 13, 14, 15, 16, 16, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 22, 25, 22, 23, 14, 15, 17, 18, 17, 18, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 662, 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 '00000371E07B3000600000000000000000000000000162C000003060 0000000000000001D000001E04104000000C08C5DE04B19192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271888808E10000000000000002000000000 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-phenylthiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylpheny l)propanamide" }, { 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-phenyl-2-thiazolyl)-3-[4-(1-pyrrolidinylsulfonyl)phen yl]propanamide" }, { 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-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-yls ulfonylphenyl)propanamide" }, { 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-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonyl phenyl)propanamide" }, { 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-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonyl phenyl)propanamide" }, { 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-phenylthiazol-2-yl)-3-(4-pyrrolidinosulfonylphenyl)pr opionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23N3O3S2/c26-21(24-22-23-20(16-29-22)18-6-2-1 -3-7-18)13-10-17-8-11-19(12-9-17)30(27,28)25-14-4-5-15-25/h1-3,6-9,11-12,16H,4 -5,10,13-15H2,(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 "ZCXKEKCCALURTA-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 "441.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NC3=NC(=CS3)C4=CC=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NC3=NC(=CS3)C4=CC=CC =C4" }, { 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 "441.11808395" } }, count { heavy-atom 30, 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 } } }