PC-Compounds ::= { { id { id cid 44015473 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 2, 3, 5, 14, 15, 8, 11, 15, 20, 39, 23, 25, 9, 13, 26, 10, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 15, 35, 36, 16, 17, 18, 37, 19, 38, 21, 40, 21, 41, 22, 23, 42, 24, 43, 44, 25, 45, 46 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 45981, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 88, 10, -2 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { -119, 10, -2 }, { -119, 10, -2 }, { 38, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -362, 10, -2 }, { 281, 10, -2 }, { 38, 10, -2 }, { 362, 10, -2 }, { 281, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 14, 14, 16, 17, 18, 19, 20, 20, 22, 24 }, aid2 { 23, 25, 13, 16, 17, 18, 19, 21, 21, 22, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 54, 10, 1 } }, { 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B30004000000000000000000000000000000000003C58 8000000000000001C000001E04104000000828C1D2043CC192C81002A80035775470C280303112 2008D8393874980860FAC0D191942008609400C8C8071888008000000000000000000000000000 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 "2-[1-(benzenesulfonyl)-2-piperidyl]-N-(3-pyridyl)acetamide" }, { 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 "2-[1-(benzenesulfonyl)-2-piperidinyl]-N-(3-pyridinyl)aceta mide" }, { 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 "2-[1-(benzenesulfonyl)piperidin-2-yl]-N-pyridin-3-y lacetamide" }, { 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 "2-[1-(benzenesulfonyl)piperidin-2-yl]-N-pyridin-3-ylacetam ide" }, { 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 "2-[1-(phenylsulfonyl)piperidin-2-yl]-N-pyridin-3-yl-ethana mide" }, { 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 "2-(1-besyl-2-piperidyl)-N-(3-pyridyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21N3O3S/c22-18(20-15-7-6-11-19-14-15)13-16-8- 4-5-12-21(16)25(23,24)17-9-2-1-3-10-17/h1-3,6-7,9-11,14,16H,4-5,8,12-13H2,(H,2 0,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OCQIXWRGGMZKNK-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 { 17, 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 "359.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC(=O)NC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC(=O)NC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3" }, { 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 { 878, 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 "359.13036271" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }