PC-Compound ::= { id { id cid 2297622 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 16, 17, 21, 20, 9, 11, 13, 9, 10, 12, 13, 15, 16, 12, 14, 17, 30, 31, 11, 32, 33, 34, 35, 38, 39, 36, 37, 19, 23, 18, 22, 21, 20, 21, 24, 20, 25, 26, 41, 27, 40, 28, 43, 29, 42, 28, 44, 29, 45, 46, 47 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, 44, 45, 46, 47 }, conformers { { x { { 62619, 10, -4 }, { 8491, 10, -3 }, { 49889, 10, -4 }, { 105526, 10, -4 }, { 59674, 10, -4 }, { 75763, 10, -4 }, { 46783, 10, -4 }, { 92992, 10, -4 }, { 67094, 10, -4 }, { 73701, 10, -4 }, { 63758, 10, -4 }, { 84892, 10, -4 }, { 49889, 10, -4 }, { 102438, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 93, 10, -1 }, { 3732, 10, -3 }, { 108316, 10, -4 }, { 102452, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 106505, 10, -4 }, { 2866, 10, -3 }, { 118261, 10, -4 }, { 2, 10, 0 }, { 116451, 10, -4 }, { 2, 10, 0 }, { 122329, 10, -4 }, { 6248, 10, -3 }, { 7073, 10, -3 }, { 79868, 10, -4 }, { 73712, 10, -4 }, { 65057, 10, -4 }, { 57864, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 81416, 10, -4 }, { 89344, 10, -4 }, { 102861, 10, -4 }, { 2866, 10, -3 }, { 121905, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 118972, 10, -4 }, { 14631, 10, -4 }, { 128495, 10, -4 } }, y { { -1233, 10, -3 }, { 23165, 10, -4 }, { -29883, 10, -4 }, { 29883, 10, -4 }, { 7284, 10, -4 }, { 5565, 10, -4 }, { -4283, 10, -4 }, { 7346, 10, -4 }, { 58, 10, -3 }, { 1535, 10, -3 }, { 16413, 10, -4 }, { 1482, 10, -4 }, { 5222, 10, -4 }, { 425, 10, -3 }, { -733, 10, -3 }, { -1233, 10, -3 }, { 17287, 10, -4 }, { -1733, 10, -3 }, { 1234, 10, -3 }, { 20367, 10, -4 }, { -20378, 10, -4 }, { -233, 10, -3 }, { -4886, 10, -4 }, { -2233, 10, -3 }, { 11294, 10, -4 }, { -733, 10, -3 }, { -5931, 10, -4 }, { -1733, 10, -3 }, { 2159, 10, -4 }, { -356, 10, -3 }, { -4442, 10, -4 }, { 15988, 10, -4 }, { 2155, 10, -3 }, { 22475, 10, -4 }, { 18339, 10, -4 }, { 11419, 10, -4 }, { 6096, 10, -4 }, { -3652, 10, -4 }, { -2832, 10, -4 }, { -9902, 10, -4 }, { 387, 10, -3 }, { 1631, 10, -3 }, { -2853, 10, -3 }, { -423, 10, -3 }, { -11595, 10, -4 }, { -2043, 10, -3 }, { 1511, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 18, 19, 22, 23, 24, 25, 26, 27 }, aid2 { 19, 23, 18, 22, 24, 25, 26, 27, 28, 29, 28, 29 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 68, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07BB800000000000000000000000000000162C58000306000 000000000058014000001E00000000000C0CC1980431C0830000008802A5525000820000250200 0888018864C888603AC095B1942188688702C8C9E71C88808E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[[3-[(2,3-dioxoindolin-1-yl)methyl]imidazolidin-1-yl]methy l]indoline-2,3-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[[3-[(2,3-dioxo-1-indolyl)methyl]-1-imidazolidinyl]methyl] indole-2,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[[3-[(2,3-dioxoindol-1-yl)methyl]imidazolidin-1-yl]methyl] indole-2,3-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[[3-[[2,3-bis(oxidanylidene)indol-1-yl]methyl]imidazolidin -1-yl]methyl]indole-2,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[[3-[(2,3-diketoindolin-1-yl)methyl]imidazolidin-1-yl]meth yl]isatin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H18N4O4/c26-18-14-5-1-3-7-16(14)24(20(18)28)12-2 2-9-10-23(11-22)13-25-17-8-4-2-6-15(17)19(27)21(25)29/h1-8H,9-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CZMDKNPACZEFRC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 390132805, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H18N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39039202, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CN(CN1CN2C3=CC=CC=C3C(=O)C2=O)CN4C5=CC=CC=C5C(=O)C4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CN(CN1CN2C3=CC=CC=C3C(=O)C2=O)CN4C5=CC=CC=C5C(=O)C4=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 812, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 390132805, 10, -6 } } }, count { heavy-atom 29, 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 } }