PC-Compound ::= { id { id cid 4802985 }, 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 }, 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, c, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 2, 3, 5, 13, 19, 8, 9, 18, 19, 41, 26, 11, 27, 30, 10, 28, 29, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 16, 37, 17, 38, 18, 39, 18, 40, 20, 21, 22, 23, 42, 24, 43, 25, 26, 25, 44, 45 }, order { double, double, single, single, double, single, single, single, single, single, triple, 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, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 } }, y { { 25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -15, 10, -1 }, { 35, 10, -1 }, { -15, 10, -1 }, { -55, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 48923, 10, -4 }, { 55826, 10, -4 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 131, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -481, 10, -2 }, { -562, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 14, 15, 16, 17, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 635, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B30004000000000000000000000000000000000003C6080 000000000000014000001E04104000000C08C1D80430C182C00002980625525070E20010250200 0888190864C808A032C09591842108609400C8C98F1888408E0004020000000000000804000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-cyano-N-[4-(1-piperidylsulfonyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-cyano-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-cyano-N-(4-piperidin-1-ylsulfonylphenyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-cyano-N-(4-piperidin-1-ylsulfonylphenyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-cyano-N-(4-piperidinosulfonylphenyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C19H19N3O3S/c20-14-15-5-4-6-16(13-15)19(23)21-17-7- 9-18(10-8-17)26(24,25)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12H2,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "QPVUHMXKPMWRFB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 369114712, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C19H19N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 36943746, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC(=C3)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC(=C3)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 986, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 369114712, 10, -6 } } }, count { heavy-atom 26, 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 2 } }