PC-Compounds ::= { { id { id cid 20901876 }, 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, 54, 55, 56, 57 }, element { s, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 2, 3, 6, 18, 21, 25, 13, 14, 15, 19, 25, 21, 27, 50, 29, 31, 11, 12, 21, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 24, 41, 17, 42, 43, 19, 20, 20, 22, 23, 44, 23, 45, 46, 47, 48, 49, 26, 51, 52, 53, 28, 29, 30, 54, 55, 31, 56, 57 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 24, below 41, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 89282, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 54641, 10, -4 }, { 121153, 10, -4 }, { 80622, 10, -4 }, { 124725, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 130561, 10, -4 }, { 124725, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 140561, 10, -4 }, { 127832, 10, -4 }, { 137617, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 133378, 10, -4 }, { 130099, 10, -4 }, { 122215, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 140561, 10, -4 }, { 146761, 10, -4 }, { 140561, 10, -4 }, { 45981, 10, -4 }, { 136338, 10, -4 }, { 143683, 10, -4 }, { 138895, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -2, 10, -4 }, { -8662, 10, -4 }, { 8658, 10, -4 }, { 29998, 10, -4 }, { -34998, 10, -4 }, { 4998, 10, -4 }, { -1805, 10, -3 }, { 14998, 10, -4 }, { 34998, 10, -4 }, { 14998, 10, -4 }, { 19998, 10, -4 }, { 4998, 10, -4 }, { 14998, 10, -4 }, { -2, 10, -4 }, { -10002, 10, -4 }, { -1955, 10, -4 }, { -5002, 10, -4 }, { -5002, 10, -4 }, { -15002, 10, -4 }, { -2, 10, -4 }, { 19998, 10, -4 }, { -15002, 10, -4 }, { -20002, 10, -4 }, { -10002, 10, -4 }, { -27555, 10, -4 }, { -29617, 10, -4 }, { 19998, 10, -4 }, { 14998, 10, -4 }, { 29998, 10, -4 }, { 19998, 10, -4 }, { 29998, 10, -4 }, { 11898, 10, -4 }, { 24747, 10, -4 }, { 24747, 10, -4 }, { 6074, 10, -4 }, { -828, 10, -4 }, { 13921, 10, -4 }, { 20824, 10, -4 }, { -4752, 10, -4 }, { -4752, 10, -4 }, { -15525, 10, -4 }, { 1137, 10, -4 }, { 3714, 10, -4 }, { 6198, 10, -4 }, { -18102, 10, -4 }, { -26202, 10, -4 }, { -16202, 10, -4 }, { -10002, 10, -4 }, { -3802, 10, -4 }, { 8798, 10, -4 }, { -35684, 10, -4 }, { -30896, 10, -4 }, { -2355, 10, -3 }, { 8798, 10, -4 }, { 33098, 10, -4 }, { 16898, 10, -4 }, { 33098, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 15, 17, 17, 18, 18, 19, 22, 27, 27, 28, 30 }, aid2 { 29, 31, 24, 19, 20, 20, 22, 23, 23, 28, 29, 30, 31 } } } } } }, 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 { 775, 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 4 }, { 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 '00000371E07BB8004000000000000000000000000001600000003C58 8000000000005801C000001E04104000000D28C1DA043EC193C81002A80235775470C280303112 2008D8393874980860F2C09191942008609600C8C8071480800E00040080000200000008010000 040000000000000000'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 "1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3-pyridyl)pi peridine-4-carboxamide" }, { 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 "1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3 -pyridinyl)-4-piperidinecarboxamide" }, { 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 "1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N -pyridin-3-ylpiperidine-4-carboxamide" }, { 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 "1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-py ridin-3-ylpiperidine-4-carboxamide" }, { 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 "1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N- pyridin-3-yl-piperidine-4-carboxamide" }, { 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 "1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3-pyridyl)is onipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H26N4O4S/c1-15-12-18-13-20(5-6-21(18)26(15)16( 2)27)31(29,30)25-10-7-17(8-11-25)22(28)24-19-4-3-9-23-14-19/h3-6,9,13-15,17H,7 -8,10-12H2,1-2H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XKFMWRANYMCEFD-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 { 12, 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 "442.16747650" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CN= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CN= 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 "2021.05.07" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.16747650" } }, count { heavy-atom 31, 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 } } }