PC-Compound ::= { id { id cid 9824345 }, 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 }, element { s, o, o, o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 16, 18, 8, 26, 25, 24, 9, 10, 15, 19, 24, 25, 26, 27, 27, 11, 34, 35, 12, 32, 33, 13, 36, 37, 14, 38, 39, 14, 42, 43, 40, 41, 16, 44, 45, 17, 20, 46, 20, 26, 21, 47, 48, 49, 27, 50, 51, 23, 24, 29, 25, 28, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 110608, 10, -4 }, { 93007, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 131486, 10, -4 }, { 52619, 10, -4 }, { 83497, 10, -4 }, { 83497, 10, -4 }, { 125853, 10, -4 }, { 141458, 10, -4 }, { 1288, 10, -2 }, { 14826, 10, -3 }, { 138109, 10, -4 }, { 146769, 10, -4 }, { 126486, 10, -4 }, { 116486, 10, -4 }, { 110608, 10, -4 }, { 101097, 10, -4 }, { 62619, 10, -4 }, { 101097, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 146827, 10, -4 }, { 13963, 10, -3 }, { 121636, 10, -4 }, { 120483, 10, -4 }, { 122617, 10, -4 }, { 127876, 10, -4 }, { 154031, 10, -4 }, { 151752, 10, -4 }, { 148597, 10, -4 }, { 152952, 10, -4 }, { 134616, 10, -4 }, { 142326, 10, -4 }, { 132312, 10, -4 }, { 125409, 10, -4 }, { 112524, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 96082, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 2111, 10, -4 }, { 14898, 10, -4 }, { 1006, 10, -4 }, { 36111, 10, -4 }, { -1464, 10, -3 }, { 18559, 10, -4 }, { 1808, 10, -4 }, { 17989, 10, -4 }, { -22902, 10, -4 }, { -13892, 10, -4 }, { -32458, 10, -4 }, { -21223, 10, -4 }, { -36111, 10, -4 }, { -31111, 10, -4 }, { -5979, 10, -4 }, { -5979, 10, -4 }, { -1407, 10, -3 }, { -979, 10, -4 }, { 18559, 10, -4 }, { -10979, 10, -4 }, { 9898, 10, -4 }, { 23559, 10, -4 }, { 13559, 10, -4 }, { 26606, 10, -4 }, { 10511, 10, -4 }, { 4898, 10, -4 }, { 9898, 10, -4 }, { 8559, 10, -4 }, { 28559, 10, -4 }, { 13559, 10, -4 }, { 23559, 10, -4 }, { -10792, 10, -4 }, { -7968, 10, -4 }, { -18357, 10, -4 }, { -26002, 10, -4 }, { -32921, 10, -4 }, { -38588, 10, -4 }, { -23488, 10, -4 }, { -161, 10, -2 }, { -37036, 10, -4 }, { -30648, 10, -4 }, { -41234, 10, -4 }, { -40656, 10, -4 }, { -3859, 10, -4 }, { 126, 10, -4 }, { -19966, 10, -4 }, { 20679, 10, -4 }, { 24664, 10, -4 }, { -14624, 10, -4 }, { 7778, 10, -4 }, { 3793, 10, -4 }, { 2359, 10, -4 }, { 34759, 10, -4 }, { 10459, 10, -4 }, { 26659, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 8, 16, 17, 18, 22, 22, 23, 28, 29, 30 }, aid2 { 16, 18, 8, 26, 26, 27, 27, 17, 20, 20, 23, 29, 28, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 633, 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 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 6 }, { 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 '00000371E07BB000400000000000000000000000000162C48000300000 00058000005801F000001E04040000000C00C1DB04311187181008AD02237236008380892408B0 698839380CD8882EB2A0DD1184310864C723A889879DC8808E8000000000100000000000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3- yl]ethyl]isoindoline-1,3-dione" }, { 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 "2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol- 3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol -3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol -3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3- yl]ethyl]isoindoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14- 11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5- 6,11-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QUKKMGJVXHURCY-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 { 36, 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 { 436156912, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H24N4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 43652666, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O" }, { 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 { 108, 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 { 436156912, 10, -6 } } }, count { heavy-atom 31, 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 1 } }