PC-Compound ::= { id { id cid 60693 }, 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 }, element { s, s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 3, 3, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 4, 5, 13, 14, 14, 18, 6, 7, 9, 18, 10, 15, 26, 37, 38, 11, 12, 21, 13, 22, 23, 14, 16, 24, 25, 17, 27, 28, 18, 29, 19, 20, 30, 32, 33, 34, 31, 35, 36 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 21, parity clockwise, 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 }, conformers { { x { { 3732, 10, -3 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 81279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 61279, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 57369, 10, -4 }, { 2866, 10, -3 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 84379, 10, -4 }, { 84379, 10, -4 } }, y { { 2067, 10, -3 }, { 18717, 10, -4 }, { 1067, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 67, 10, -3 }, { 2067, 10, -3 }, { -933, 10, -3 }, { 1067, 10, -3 }, { 67, 10, -3 }, { 567, 10, -3 }, { 567, 10, -3 }, { 1567, 10, -3 }, { 1567, 10, -3 }, { -1433, 10, -3 }, { 2623, 10, -4 }, { -2433, 10, -3 }, { 1067, 10, -3 }, { -2933, 10, -3 }, { -2933, 10, -3 }, { -243, 10, -3 }, { 6746, 10, -4 }, { -156, 10, -4 }, { 21496, 10, -4 }, { 14593, 10, -4 }, { -1243, 10, -3 }, { -8504, 10, -4 }, { -15407, 10, -4 }, { -3271, 10, -4 }, { -3053, 10, -3 }, { -347, 10, -2 }, { -23961, 10, -4 }, { -3243, 10, -3 }, { -347, 10, -2 }, { -3243, 10, -3 }, { -23961, 10, -4 }, { 5301, 10, -4 }, { 16039, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 12, 12, 16 }, aid2 { 14, 18, 8, 14, 16, 18 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 547, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0733800600000000000000000000000000120000000240000 000000000048018000001C04104000000D28C55804B20182C0000A840220420070C30190200810 408898080488082002209101840008609000A808030000000E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(4S)-4-(isobutylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b ]thiopyran-2-sulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno [2,3-b]thiopyran-2-sulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno [2,3-b]thiopyran-2-sulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(4S)-4-(2-methylpropylamino)-7,7-bis(oxidanylidene)-5,6-dihy dro-4H-thieno[2,3-b]thiopyran-2-sulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(4S)-4-(isobutylamino)-7,7-diketo-5,6-dihydro-4H-thieno[2,3- b]thiopyran-2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10 (18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "JFLUCCKXAYBETQ-VIFPVBQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 33804287, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C11H18N2O4S3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 33846662, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)CN[C@H]1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 151, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 33804287, 10, -5 } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }