PC-Compounds ::= { { id { id cid 68001930 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 8, 15, 5, 6, 23, 15, 33, 34, 7, 9, 8, 21, 22, 10, 12, 11, 24, 13, 25, 13, 15, 14, 26, 27, 16, 17, 18, 28, 19, 29, 20, 30, 20, 31, 32 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 6, right 12, rtop 14, rbottom 26, parity any, type planar } }, 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 }, conformers { { x { { 69338, 10, -4 }, { 34075, 10, -4 }, { 69338, 10, -4 }, { 25357, 10, -4 }, { 60678, 10, -4 }, { 77998, 10, -4 }, { 60678, 10, -4 }, { 77998, 10, -4 }, { 51738, 10, -4 }, { 51738, 10, -4 }, { 42678, 10, -4 }, { 86659, 10, -4 }, { 42678, 10, -4 }, { 95319, 10, -4 }, { 34037, 10, -4 }, { 95319, 10, -4 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 112639, 10, -4 }, { 112639, 10, -4 }, { 80119, 10, -4 }, { 84104, 10, -4 }, { 69338, 10, -4 }, { 5181, 10, -3 }, { 5181, 10, -3 }, { 86659, 10, -4 }, { 3732, 10, -3 }, { 8995, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 118009, 10, -4 }, { 118009, 10, -4 }, { 2, 10, 0 }, { 25334, 10, -4 } }, y { { 14947, 10, -4 }, { -15294, 10, -4 }, { -5053, 10, -4 }, { -328, 10, -4 }, { -53, 10, -4 }, { -53, 10, -4 }, { 9947, 10, -4 }, { 9947, 10, -4 }, { -5399, 10, -4 }, { 15294, 10, -4 }, { -261, 10, -4 }, { 14947, 10, -4 }, { 10156, 10, -4 }, { 9947, 10, -4 }, { -5294, 10, -4 }, { -53, 10, -4 }, { 14947, 10, -4 }, { -5053, 10, -4 }, { 9947, 10, -4 }, { -53, 10, -4 }, { -5879, 10, -4 }, { 1024, 10, -4 }, { -11253, 10, -4 }, { -11599, 10, -4 }, { 21494, 10, -4 }, { 21147, 10, -4 }, { 13276, 10, -4 }, { -3153, 10, -4 }, { 21147, 10, -4 }, { -11253, 10, -4 }, { 13047, 10, -4 }, { -3153, 10, -4 }, { -3448, 10, -4 }, { 5872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 9, 10, 11, 14, 14, 16, 17, 18, 19 }, aid2 { 7, 9, 10, 12, 11, 13, 13, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 39, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B20004000000000000000000000000000000000003C60 80000000000000B14000001E04100000000C08C1D80430C182C00008880225525000820000250A 1008889D0864C8082032E09591842108609000E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-benzylidene-3,4-dihydro-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(phenylmethylene)-3,4-dihydro-1,4-benzothiazine-6-carbox amide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-benzylidene-3,4-dihydro-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-benzylidene-3,4-dihydro-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(phenylmethylidene)-3,4-dihydro-1,4-benzothiazine-6-carb oxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-benzal-3,4-dihydro-1,4-benzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H14N2OS/c17-16(19)12-6-7-15-14(9-12)18-10-13(2 0-15)8-11-4-2-1-3-5-11/h1-9,18H,10H2,(H2,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WLKWYQDWVHGGKL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "282.08268425" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(=CC2=CC=CC=C2)SC3=C(N1)C=C(C=C3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(=CC2=CC=CC=C2)SC3=C(N1)C=C(C=C3)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 804, 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 "282.08268425" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }