PC-Compound ::= { id { id cid 3576353 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 17, 18, 4, 7, 18, 9, 15, 23, 25, 18, 31, 7, 11, 12, 17, 10, 13, 14, 19, 20, 24, 32, 33, 13, 34, 14, 35, 36, 37, 26, 27, 21, 22, 25, 38, 21, 39, 22, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 28, 50, 29, 51, 30, 52, 30, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 2, right 25, rtop 16, rbottom 49, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 78564, 10, -4 }, { 73564, 10, -4 }, { 82224, 10, -4 }, { 73564, 10, -4 }, { 91165, 10, -4 }, { 55963, 10, -4 }, { 65474, 10, -4 }, { 36942, 10, -4 }, { 82224, 10, -4 }, { 27431, 10, -4 }, { 53884, 10, -4 }, { 48532, 10, -4 }, { 44374, 10, -4 }, { 39021, 10, -4 }, { 90884, 10, -4 }, { 82224, 10, -4 }, { 68564, 10, -4 }, { 81654, 10, -4 }, { 73564, 10, -4 }, { 90884, 10, -4 }, { 73564, 10, -4 }, { 90884, 10, -4 }, { 73564, 10, -4 }, { 2, 10, 0 }, { 82224, 10, -4 }, { 99545, 10, -4 }, { 90884, 10, -4 }, { 108205, 10, -4 }, { 99545, 10, -4 }, { 108205, 10, -4 }, { 98596, 10, -4 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 58492, 10, -4 }, { 49821, 10, -4 }, { 43084, 10, -4 }, { 34414, 10, -4 }, { 6492, 10, -3 }, { 68194, 10, -4 }, { 96254, 10, -4 }, { 68194, 10, -4 }, { 96254, 10, -4 }, { 76664, 10, -4 }, { 68194, 10, -4 }, { 70464, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 87594, 10, -4 }, { 99545, 10, -4 }, { 85515, 10, -4 }, { 113574, 10, -4 }, { 99545, 10, -4 }, { 113574, 10, -4 }, { 94447, 10, -4 }, { 103204, 10, -4 }, { 102745, 10, -4 } }, y { { -45194, 10, -4 }, { -29806, 10, -4 }, { 25194, 10, -4 }, { -19806, 10, -4 }, { -32594, 10, -4 }, { -32594, 10, -4 }, { -35684, 10, -4 }, { -26413, 10, -4 }, { 15194, 10, -4 }, { -23323, 10, -4 }, { -22812, 10, -4 }, { -39285, 10, -4 }, { -19722, 10, -4 }, { -36195, 10, -4 }, { 30194, 10, -4 }, { -4806, 10, -4 }, { -45194, 10, -4 }, { -35684, 10, -4 }, { 10194, 10, -4 }, { 10194, 10, -4 }, { 194, 10, -4 }, { 194, 10, -4 }, { 30194, 10, -4 }, { -30014, 10, -4 }, { -14806, 10, -4 }, { 25194, 10, -4 }, { 40194, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 40194, 10, -4 }, { -39285, 10, -4 }, { -17849, 10, -4 }, { -19506, 10, -4 }, { -18663, 10, -4 }, { -45349, 10, -4 }, { -13657, 10, -4 }, { -40343, 10, -4 }, { -5021, 10, -3 }, { 13294, 10, -4 }, { 13294, 10, -4 }, { -2906, 10, -4 }, { -2906, 10, -4 }, { 35564, 10, -4 }, { 33294, 10, -4 }, { 24825, 10, -4 }, { -25407, 10, -4 }, { -34163, 10, -4 }, { -34622, 10, -4 }, { -17906, 10, -4 }, { 18994, 10, -4 }, { 43294, 10, -4 }, { 27094, 10, -4 }, { 51394, 10, -4 }, { 43294, 10, -4 }, { -43892, 10, -4 }, { -43433, 10, -4 }, { -34677, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 6, 6, 7, 8, 8, 9, 9, 11, 12, 15, 15, 16, 16, 19, 20, 26, 27, 28, 29 }, aid2 { 17, 18, 7, 18, 25, 11, 12, 17, 13, 14, 19, 20, 13, 14, 26, 27, 21, 22, 21, 22, 28, 29, 30, 30 } } } } } }, 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 { 65, 10, 1 } }, { 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 4 }, { 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 0 }, { 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 6 }, { 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 '00000371E07B80004000000000000000000000000001000000003060C0 000000000000015000001C04080000000C08C55804B3C083000008A00234636400921001610200 1988002864980820E2C09991842008608800C8C8071080C00E4800000000000000900000000000 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 "4-[[4-(4-ethylphenyl)-2-methylimino-thiazol-3-yl]iminomethyl ]-N-methyl-N-phenyl-aniline" }, { 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 "4-[[4-(4-ethylphenyl)-2-methylimino-3-thiazolyl]iminomethyl] -N-methyl-N-phenylaniline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[4-(4-ethylphenyl)-2-methylimino-1,3-thiazol-3-yl]iminome thyl]-N-methyl-N-phenylaniline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[4-(4-ethylphenyl)-2-methylimino-1,3-thiazol-3-yl]iminome thyl]-N-methyl-N-phenyl-aniline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-[[4-(4-ethylphenyl)-2-methylimino-4-thiazolin-3-yl]iminom ethyl]phenyl]-methyl-phenyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C26H26N4S/c1-4-20-10-14-22(15-11-20)25-19-31-26(27- 2)30(25)28-18-21-12-16-24(17-13-21)29(3)23-8-6-5-7-9-23/h5-19H,4H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YMRICRAMKBKBTR-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 { 64, 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 { 426187818, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H26N4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 42657644, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC1=CC=C(C=C1)C2=CSC(=NC)N2N=CC3=CC=C(C=C3)N(C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC1=CC=C(C=C1)C2=CSC(=NC)N2N=CC3=CC=C(C=C3)N(C)C4=CC=CC=C4" }, { 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 { 565, 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 { 426187818, 10, -6 } } }, count { heavy-atom 31, 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 } }