PC-Compounds ::= { { id { id cid 3239772 }, 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, 61, 62, 63, 64 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 3, 4, 6, 20, 15, 9, 23, 13, 14, 15, 16, 17, 18, 19, 21, 24, 11, 12, 15, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 48, 49, 23, 24, 22, 25, 27, 28, 29, 30, 26, 50, 31, 32, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, double, single, 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, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 37601, 10, -4 }, { 2894, 10, -3 }, { 27601, 10, -4 }, { 47601, 10, -4 }, { 32601, 10, -4 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 63582, 10, -4 }, { 42601, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 46261, 10, -4 }, { 63582, 10, -4 }, { 54921, 10, -4 }, { 37601, 10, -4 }, { 72242, 10, -4 }, { 80902, 10, -4 }, { 29511, 10, -4 }, { 45691, 10, -4 }, { 72242, 10, -4 }, { 80902, 10, -4 }, { 89562, 10, -4 }, { 80902, 10, -4 }, { 2, 10, 0 }, { 55202, 10, -4 }, { 89562, 10, -4 }, { 80902, 10, -4 }, { 32231, 10, -4 }, { 2682, 10, -3 }, { 22835, 10, -4 }, { 52367, 10, -4 }, { 48382, 10, -4 }, { 22835, 10, -4 }, { 2682, 10, -3 }, { 48382, 10, -4 }, { 52367, 10, -4 }, { 50936, 10, -4 }, { 58906, 10, -4 }, { 4414, 10, -3 }, { 40155, 10, -4 }, { 65702, 10, -4 }, { 69687, 10, -4 }, { 58906, 10, -4 }, { 50936, 10, -4 }, { 66872, 10, -4 }, { 94932, 10, -4 }, { 74702, 10, -4 }, { 80902, 10, -4 }, { 87102, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 57117, 10, -4 }, { 61098, 10, -4 }, { 53286, 10, -4 }, { 94932, 10, -4 }, { 87102, 10, -4 }, { 80902, 10, -4 }, { 74702, 10, -4 } }, y { { -29806, 10, -4 }, { 15194, 10, -4 }, { -29806, 10, -4 }, { -29806, 10, -4 }, { -55194, 10, -4 }, { -19806, 10, -4 }, { 15194, 10, -4 }, { 25194, 10, -4 }, { -55194, 10, -4 }, { 194, 10, -4 }, { -4806, 10, -4 }, { -4806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { 10194, 10, -4 }, { 10194, 10, -4 }, { 25194, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { -39806, 10, -4 }, { 30194, 10, -4 }, { 25194, 10, -4 }, { -45684, 10, -4 }, { -45684, 10, -4 }, { 40194, 10, -4 }, { 45194, 10, -4 }, { 30194, 10, -4 }, { 15194, 10, -4 }, { -42594, 10, -4 }, { -42594, 10, -4 }, { 40194, 10, -4 }, { 55194, 10, -4 }, { 3294, 10, -4 }, { 102, 10, -3 }, { -5882, 10, -4 }, { -5882, 10, -4 }, { 102, 10, -3 }, { -13729, 10, -4 }, { -20632, 10, -4 }, { -20632, 10, -4 }, { -13729, 10, -4 }, { 5445, 10, -4 }, { 5445, 10, -4 }, { 3102, 10, -3 }, { 24118, 10, -4 }, { 9368, 10, -4 }, { 16271, 10, -4 }, { 34944, 10, -4 }, { 34944, 10, -4 }, { 43294, 10, -4 }, { 27094, 10, -4 }, { 15194, 10, -4 }, { 8994, 10, -4 }, { 15194, 10, -4 }, { -36697, 10, -4 }, { -40678, 10, -4 }, { -4849, 10, -3 }, { -4849, 10, -3 }, { -40678, 10, -4 }, { -36697, 10, -4 }, { 43294, 10, -4 }, { 55194, 10, -4 }, { 61394, 10, -4 }, { 55194, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 20, 20, 21, 21, 22, 25, 26, 27 }, aid2 { 9, 23, 24, 23, 24, 22, 25, 27, 26, 31, 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 { 756, 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 7 }, { 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 0 }, { 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 '00000371F07BB8004000000000000000000000000001600000003C58 8000000000000001C000001E04044000000D0CC1DE0432C593100002A903A5725270C200102522 002898373C6CDA08663AC09193943188668618C8C9471480000E40000040000200008000008000 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-(3,5-dimethylisoxazol-4-yl)sulfonyl-4-piperidyl]-[4-(2, 5-dimethylphenyl)piperazin-1-yl]methanone" }, { 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-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl]-[4 -(2,5-dimethylphenyl)-1-piperazinyl]methanone" }, { 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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl] -[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone" }, { 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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl] -[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone" }, { 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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl] -[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone" }, { 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-(3,5-dimethylisoxazol-4-yl)sulfonyl-4-piperidyl]-[4-(2, 5-dimethylphenyl)piperazino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H32N4O4S/c1-16-5-6-17(2)21(15-16)25-11-13-26(1 4-12-25)23(28)20-7-9-27(10-8-20)32(29,30)22-18(3)24-31-19(22)4/h5-6,15,20H,7-1 4H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GERQCJUTPRCOOS-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 { 26, 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 "460.21442669" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)C4=C(ON =C4C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)C4=C(ON =C4C)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 { 953, 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 "460.21442669" } }, count { heavy-atom 32, 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 } } }