PC-Compound ::= { id { id cid 52374572 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 17, 6, 9, 8, 10, 16, 18, 23, 7, 8, 11, 13, 12, 10, 24, 25, 26, 27, 14, 28, 14, 30, 15, 29, 31, 16, 23, 18, 19, 20, 21, 32, 22, 33, 22, 34, 35 }, order { single, single, single, single, single, single, double, single, triple, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 7, lbottom 29, right 15, rtop 16, rbottom 23, parity same, 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, 35 }, conformers { { x { { 41671, 10, -4 }, { 85669, 10, -4 }, { 85669, 10, -4 }, { 49718, 10, -4 }, { 59409, 10, -4 }, { 7673, 10, -3 }, { 68069, 10, -4 }, { 7673, 10, -3 }, { 9473, 10, -3 }, { 9473, 10, -3 }, { 59409, 10, -4 }, { 68069, 10, -4 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 59409, 10, -4 }, { 50749, 10, -4 }, { 35, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 59409, 10, -4 }, { 9682, 10, -3 }, { 100838, 10, -4 }, { 100838, 10, -4 }, { 9682, 10, -3 }, { 5404, 10, -3 }, { 73439, 10, -4 }, { 68069, 10, -4 }, { 5404, 10, -3 }, { 219, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 } }, y { { -6724, 10, -4 }, { 698, 10, -3 }, { 27673, 10, -4 }, { 7214, 10, -4 }, { -27673, 10, -4 }, { 12327, 10, -4 }, { 7327, 10, -4 }, { 22327, 10, -4 }, { 12119, 10, -4 }, { 22535, 10, -4 }, { 12327, 10, -4 }, { 27327, 10, -4 }, { -2673, 10, -4 }, { 22327, 10, -4 }, { -7673, 10, -4 }, { -2673, 10, -4 }, { 646, 10, -4 }, { 9306, 10, -4 }, { 646, 10, -4 }, { 17966, 10, -4 }, { 9306, 10, -4 }, { 17966, 10, -4 }, { -17673, 10, -4 }, { 6282, 10, -4 }, { 1318, 10, -3 }, { 21474, 10, -4 }, { 28372, 10, -4 }, { 9227, 10, -4 }, { -5773, 10, -4 }, { 33527, 10, -4 }, { 25427, 10, -4 }, { -4724, 10, -4 }, { 23336, 10, -4 }, { 9306, 10, -4 }, { 23336, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 6, 7, 8, 11, 12, 17, 17, 18, 19, 20, 21 }, aid2 { 16, 17, 16, 18, 7, 8, 11, 12, 14, 14, 18, 19, 20, 21, 22, 22 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 514, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C07B3000400000000000000000000000000160000000346080 00000000005891F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A38 48983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0300E0000010000084100000002000010 8200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin -5-yl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin -5-yl)-2-propenenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin -5-yl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin -5-yl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin -5-yl)acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H12N2O2S/c19-11-13(18-20-14-5-1-2-7-16(14)23-18) 10-12-4-3-6-15-17(12)22-9-8-21-15/h1-7,10H,8-9H2/b13-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CWMFWCOHWFSOJN-RAXLEYEMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 320061949, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H12N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 32036508, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COC2=C(C=CC=C2O1)C=C(C#N)C3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COC2=C(C=CC=C2O1)/C=C(/C#N)\C3=NC4=CC=CC=C4S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 834, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 320061949, 10, -6 } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }