PC-Compound ::= { id { id cid 6817464 }, 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 }, element { s, s, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 12, 11, 6, 12, 22, 5, 11, 21, 6, 7, 8, 9, 13, 10, 14, 11, 15, 12, 16, 18, 23, 17, 24, 20, 25, 19, 26, 19, 28, 20, 27, 30, 29 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 7, right 6, rtop 3, rbottom 8, 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 }, conformers { { x { { 49889, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 44053, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 59352, 10, -4 }, { 3732, 10, -3 }, { 59352, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 68012, 10, -4 }, { 2866, 10, -3 }, { 68012, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 76672, 10, -4 }, { 2, 10, 0 }, { 76672, 10, -4 }, { 37853, 10, -4 }, { 58819, 10, -4 }, { 68012, 10, -4 }, { 2866, 10, -3 }, { 68012, 10, -4 }, { 2866, 10, -3 }, { 82041, 10, -4 }, { 14631, 10, -4 }, { 82041, 10, -4 }, { 14631, 10, -4 } }, y { { -30352, 10, -4 }, { 30352, 10, -4 }, { -128, 10, -2 }, { 128, 10, -2 }, { 4753, 10, -4 }, { -4753, 10, -4 }, { 78, 10, -2 }, { -78, 10, -2 }, { 178, 10, -2 }, { -178, 10, -2 }, { 20847, 10, -4 }, { -20847, 10, -4 }, { 28, 10, -2 }, { -28, 10, -2 }, { 228, 10, -2 }, { -228, 10, -2 }, { -78, 10, -2 }, { 78, 10, -2 }, { -178, 10, -2 }, { 178, 10, -2 }, { 128, 10, -2 }, { -128, 10, -2 }, { -34, 10, -2 }, { 34, 10, -2 }, { 29, 10, -1 }, { -29, 10, -1 }, { 47, 10, -2 }, { -47, 10, -2 }, { 209, 10, -2 }, { -209, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 8, 8, 9, 10, 13, 14, 15, 16, 17, 18 }, aid2 { 6, 9, 13, 10, 14, 15, 16, 18, 17, 20, 19, 19, 20 } } } } } }, 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 { 453, 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 2 }, { 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 0 }, { 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 '00000371C07B0000600000000000000000000000000162C00000306000 000000000058014000001C04100000000C08815800300082C00000840224424000820000200009 0888000004880820228091118420086080008888071080800E8000000000100000000000000020 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 "3-(3-thioxoisoindolin-1-ylidene)isoindoline-1-thione" }, { 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 "3-(3-sulfanylidene-1-isoindolylidene)-1-isoindolethione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(3-sulfanylideneisoindol-1-ylidene)isoindole-1-thione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(3-sulfanylideneisoindol-1-ylidene)isoindole-1-thione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(3-thioxoisoindolin-1-ylidene)isoindoline-1-thione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C16H10N2S2/c19-15-11-7-3-1-5-9(11)13(17-15)14-10-6- 2-4-8-12(10)16(20)18-14/h1-8H,(H,17,19)(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZQHYBFNXLCXWLH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 28, 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 { 29402854, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C16H10N2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 294394, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C(=C3C4=CC=CC=C4C(=S)N3)NC2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C(=C3C4=CC=CC=C4C(=S)N3)NC2=S" }, { 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 { 882, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29402854, 10, -5 } } }, 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 14 } }