PC-Compound ::= { id { id cid 4135023 }, 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 }, element { br, br, s, s, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 27, 28, 29, 30, 31, 32 }, aid2 { 28, 30, 12, 16, 14, 17, 24, 26, 16, 24, 37, 17, 26, 38, 13, 16, 15, 17, 19, 32, 13, 20, 21, 15, 22, 23, 24, 25, 32, 26, 27, 28, 33, 29, 34, 30, 35, 31, 36, 27, 39, 40, 29, 41, 31, 42, 43 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 172558, 10, -4 }, { 55443, 10, -4 }, { 137115, 10, -4 }, { 71279, 10, -4 }, { 121279, 10, -4 }, { 71279, 10, -4 }, { 121279, 10, -4 }, { 55443, 10, -4 }, { 137115, 10, -4 }, { 101279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 146577, 10, -4 }, { 146577, 10, -4 }, { 61279, 10, -4 }, { 131279, 10, -4 }, { 86279, 10, -4 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 155238, 10, -4 }, { 155238, 10, -4 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 116279, 10, -4 }, { 101279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 163898, 10, -4 }, { 163898, 10, -4 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 155238, 10, -4 }, { 155238, 10, -4 }, { 74379, 10, -4 }, { 118179, 10, -4 }, { 88179, 10, -4 }, { 104379, 10, -4 }, { 23291, 10, -4 }, { 169267, 10, -4 }, { 88179, 10, -4 } }, y { { 1866, 10, -3 }, { 134, 10, -3 }, { 16708, 10, -4 }, { -613, 10, -4 }, { -866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 613, 10, -4 }, { -16708, 10, -4 }, { -866, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -366, 10, -3 }, { -1366, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1866, 10, -3 }, { -134, 10, -3 }, { 134, 10, -3 }, { -1866, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -366, 10, -3 }, { -1366, 10, -3 }, { -866, 10, -3 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 754, 10, -3 }, { -2486, 10, -3 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 56, 10, -3 }, { -1676, 10, -3 }, { -1403, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 18, 18, 19, 20, 21, 22, 23, 25, 28, 30 }, aid2 { 12, 16, 14, 17, 13, 16, 15, 17, 19, 32, 13, 20, 21, 15, 22, 23, 25, 32, 27, 28, 29, 30, 31, 27, 29, 31 } } } } } }, 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 { 722, 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 7 }, { 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 2 }, { 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 4 }, { 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 '00000371C07BB000601800000000000000000000000162C000003C6080 00000000005801FE00001E0450000001AC08C1DE043DD1B2C81008AC033577740083F0A9770A3D 49D83DB864F88860FAE0DDB1942188688102C8CBF71809001C0000200008000100000040001000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N2,N5-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarbo xamide" }, { 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 "N2,N5-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarbo xamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-N,5-N-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicar boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N2,N5-bis(6-bromanyl-1,3-benzothiazol-2-yl)pyridine-2,5-dica rboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N,N'-bis(6-bromo-1,3-benzothiazol-2-yl)isocinchomeronamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H11Br2N5O2S2/c22-11-2-5-13-16(7-11)31-20(25-13)2 7-18(29)10-1-4-15(24-9-10)19(30)28-21-26-14-6-3-12(23)8-17(14)32-21/h1-9H,(H,2 5,27,29)(H,26,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WGACYCZMTIEMHE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 58, 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 { 588870044, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H11Br2N5O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 58928234, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC2=C(C=C1Br)SC(=N2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=NC5=C(S4) C=C(C=C5)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC2=C(C=C1Br)SC(=N2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=NC5=C(S4) C=C(C=C5)Br" }, { 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 { 153, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 586872091, 10, -6 } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }