PC-Compounds ::= { { id { id cid 55781645 }, 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, 58, 59, 60 }, element { s, s, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 7, 16, 16, 19, 15, 29, 12, 14, 15, 17, 41, 27, 29, 53, 11, 12, 15, 32, 13, 33, 34, 35, 36, 14, 37, 38, 39, 40, 18, 20, 42, 43, 21, 44, 21, 24, 22, 23, 45, 25, 46, 26, 47, 48, 49, 50, 27, 51, 27, 52, 29, 30, 54, 55, 31, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 32, 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, 58, 59, 60 }, conformers { { x { { 63301, 10, -4 }, { 55211, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71391, 10, -4 }, { 58301, 10, -4 }, { 3732, 10, -3 }, { 68301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 52423, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 77288, 10, -4 }, { 71946, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 47408, 10, -4 }, { 48779, 10, -4 }, { 57439, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -40761, 10, -4 }, { -56639, 10, -4 }, { -40761, 10, -4 }, { -40761, 10, -4 }, { -15761, 10, -4 }, { 44239, 10, -4 }, { -30761, 10, -4 }, { -761, 10, -4 }, { 44239, 10, -4 }, { -15761, 10, -4 }, { -10761, 10, -4 }, { -25761, 10, -4 }, { -15761, 10, -4 }, { -25761, 10, -4 }, { -10761, 10, -4 }, { -50761, 10, -4 }, { 4239, 10, -4 }, { -56639, 10, -4 }, { -66149, 10, -4 }, { 14239, 10, -4 }, { -66149, 10, -4 }, { 19239, 10, -4 }, { 19239, 10, -4 }, { -74239, 10, -4 }, { 29239, 10, -4 }, { 29239, 10, -4 }, { 34239, 10, -4 }, { 59239, 10, -4 }, { 49239, 10, -4 }, { 64239, 10, -4 }, { 74239, 10, -4 }, { -9561, 10, -4 }, { -6011, 10, -4 }, { -6011, 10, -4 }, { -24684, 10, -4 }, { -31587, 10, -4 }, { -16837, 10, -4 }, { -9935, 10, -4 }, { -31587, 10, -4 }, { -24684, 10, -4 }, { 2339, 10, -4 }, { 5316, 10, -4 }, { -1587, 10, -4 }, { -54723, 10, -4 }, { -71165, 10, -4 }, { 16139, 10, -4 }, { 16139, 10, -4 }, { -70595, 10, -4 }, { -79255, 10, -4 }, { -77884, 10, -4 }, { 32339, 10, -4 }, { 32339, 10, -4 }, { 47339, 10, -4 }, { 58163, 10, -4 }, { 65065, 10, -4 }, { 65316, 10, -4 }, { 58413, 10, -4 }, { 74239, 10, -4 }, { 80439, 10, -4 }, { 74239, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 16, 18, 19, 20, 20, 22, 23, 25, 26 }, aid2 { 16, 19, 15, 18, 21, 21, 22, 23, 25, 26, 27, 27 } } } } } }, 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 { 717, 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 2 }, { 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 8 }, { 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 '00000371E07B38006000000000000000000000000001200000003C40 0000000000000001C000001E04104000000D08C1D80432C182C0000A8C0225525070C30190210A 1048889908648808203AE0D191842008609600E8C8071881000E08000000000000001000000000 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 "N-[[4-(butanoylamino)phenyl]methyl]-1-[(5-methyl-2-thienyl )sulfonyl]piperidine-3-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-[(5-methyl-2-thiophenyl)sulfonyl]-N-[[4-(1-oxobutylamino )phenyl]methyl]-3-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 "N-[[4-(butanoylamino)phenyl]methyl]-1-(5-methylthio phen-2-yl)sulfonylpiperidine-3-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 "N-[[4-(butanoylamino)phenyl]methyl]-1-(5-methylthiophen-2- yl)sulfonylpiperidine-3-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 "N-[[4-(butanoylamino)phenyl]methyl]-1-(5-methylthiophen-2- yl)sulfonyl-piperidine-3-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 "N-(4-butyramidobenzyl)-1-[(5-methyl-2-thienyl)sulfonyl]nip ecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H29N3O4S2/c1-3-5-20(26)24-19-10-8-17(9-11-19)1 4-23-22(27)18-6-4-13-25(15-18)31(28,29)21-12-7-16(2)30-21/h7-12,18H,3-6,13-15H 2,1-2H3,(H,23,27)(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UKSHUEBBOFDWOJ-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 { 28, 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 "463.15994876" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)NC1=CC=C(C=C1)CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3 )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)NC1=CC=C(C=C1)CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3 )C" }, { 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 { 132, 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 "463.15994876" } }, 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 } } }