PC-Compounds ::= { { id { id cid 55631084 }, 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 }, element { s, o, 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, 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, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 2, 3, 7, 15, 15, 17, 19, 23, 10, 11, 19, 21, 43, 22, 23, 44, 12, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 16, 18, 40, 18, 19, 41, 23, 26, 27, 42, 24, 25, 28, 29, 28, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 56859, 10, -4 }, { 48768, 10, -4 }, { 64949, 10, -4 }, { 54071, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 62736, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72682, 10, -4 }, { 58669, 10, -4 }, { 7856, 10, -3 }, { 64547, 10, -4 }, { 74492, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 70973, 10, -4 }, { 78254, 10, -4 }, { 54362, 10, -4 }, { 53529, 10, -4 }, { 82866, 10, -4 }, { 837, 10, -2 }, { 66256, 10, -4 }, { 58974, 10, -4 }, { 80508, 10, -4 }, { 7406, 10, -3 }, { 37336, 10, -4 }, { 31994, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { 36581, 10, -4 }, { 42459, 10, -4 }, { 30704, 10, -4 }, { 18981, 10, -4 }, { -1897, 10, -4 }, { -41897, 10, -4 }, { 44672, 10, -4 }, { -1897, 10, -4 }, { -41897, 10, -4 }, { 43626, 10, -4 }, { 53807, 10, -4 }, { 51716, 10, -4 }, { 61897, 10, -4 }, { 60852, 10, -4 }, { 28491, 10, -4 }, { 28491, 10, -4 }, { 13103, 10, -4 }, { 18981, 10, -4 }, { 3103, 10, -4 }, { -56897, 10, -4 }, { -11897, 10, -4 }, { -31897, 10, -4 }, { -46897, 10, -4 }, { -16897, 10, -4 }, { -16897, 10, -4 }, { -61897, 10, -4 }, { -61897, 10, -4 }, { -26897, 10, -4 }, { -26897, 10, -4 }, { 37666, 10, -4 }, { 40908, 10, -4 }, { 58267, 10, -4 }, { 5034, 10, -3 }, { 47256, 10, -4 }, { 55183, 10, -4 }, { 67857, 10, -4 }, { 64615, 10, -4 }, { 62352, 10, -4 }, { 67037, 10, -4 }, { 33507, 10, -4 }, { 17065, 10, -4 }, { -63097, 10, -4 }, { 1203, 10, -4 }, { -44997, 10, -4 }, { -13797, 10, -4 }, { -13797, 10, -4 }, { -56528, 10, -4 }, { -64997, 10, -4 }, { -67267, 10, -4 }, { -67267, 10, -4 }, { -64997, 10, -4 }, { -56528, 10, -4 }, { -29997, 10, -4 }, { -29997, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 15, 16, 17, 21, 21, 22, 22, 24, 25 }, aid2 { 15, 17, 16, 18, 18, 24, 25, 28, 29, 28, 29 } } } } } }, 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 { 677, 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 6 }, { 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 '00000371E07B38004000000000000000000000000001200000003C40 0000000000000001C000001E04104000000D0CC1D00432C582C004428800A5525072C208102522 00088819CE6CC80E2632C4B5BF873928E4D411D8E9879817020000008000000000000001000000 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-(2-methylpropanoylamino)phenyl]-5-(1-piperidylsulfony l)furan-2-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 "N-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-5-(1-piperidinyl sulfonyl)-2-furancarboxamide" }, { 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-(2-methylpropanoylamino)phenyl]-5-piperidin-1- ylsulfonylfuran-2-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-(2-methylpropanoylamino)phenyl]-5-piperidin-1-ylsulfo nylfuran-2-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-(2-methylpropanoylamino)phenyl]-5-piperidin-1-ylsulfo nyl-furan-2-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-(isobutyrylamino)phenyl]-5-piperidinosulfonyl-2-furam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H25N3O5S/c1-14(2)19(24)21-15-6-8-16(9-7-15)22- 20(25)17-10-11-18(28-17)29(26,27)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3 ,(H,21,24)(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVCSKJSTLBQYGV-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 { 27, 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 "419.15149208" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCCC3" }, { 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 { 117, 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 "419.15149208" } }, count { heavy-atom 29, 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 } } }