PC-Compound ::= { id { id cid 2477 }, 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, 58, 59 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28 }, aid2 { 15, 16, 15, 16, 17, 20, 21, 22, 23, 24, 25, 25, 26, 25, 27, 9, 10, 13, 14, 11, 29, 30, 12, 31, 32, 12, 34, 35, 33, 36, 15, 39, 40, 16, 37, 38, 18, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 23, 49, 50, 24, 51, 52, 55, 56, 53, 54, 28, 57, 28, 58, 59 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 11, 10, 0 }, { 11, 10, 0 }, { 11, 10, 0 }, { 7, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 13, 10, 0 }, { 135878, 10, -4 }, { 135878, 10, -4 }, { 145388, 10, -4 }, { 145388, 10, -4 }, { 125, 10, -1 }, { 125, 10, -1 }, { 115, 10, -1 }, { 115, 10, -1 }, { 1, 10, 1 }, { 95, 10, -1 }, { 85, 10, -1 }, { 8, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1384, 10, -2 }, { 130508, 10, -4 }, { 130508, 10, -4 }, { 1384, 10, -2 }, { 146677, 10, -4 }, { 151554, 10, -4 }, { 146677, 10, -4 }, { 151554, 10, -4 }, { 123923, 10, -4 }, { 130826, 10, -4 }, { 130826, 10, -4 }, { 123923, 10, -4 }, { 94174, 10, -4 }, { 101077, 10, -4 }, { 100826, 10, -4 }, { 93923, 10, -4 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 63923, 10, -4 }, { 70826, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { 1299, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { 376, 10, -3 }, { -1242, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { 9424, 10, -4 }, { 686, 10, -3 }, { -1552, 10, -3 }, { -18084, 10, -4 }, { -15395, 10, -4 }, { 22, 10, -4 }, { 6734, 10, -4 }, { -8682, 10, -4 }, { -19096, 10, -4 }, { -15111, 10, -4 }, { 6451, 10, -4 }, { 10436, 10, -4 }, { -6451, 10, -4 }, { -10436, 10, -4 }, { 6451, 10, -4 }, { 10436, 10, -4 }, { 221, 10, -3 }, { -1776, 10, -4 }, { 15111, 10, -4 }, { 19096, 10, -4 }, { 23771, 10, -4 }, { 27756, 10, -4 }, { -1776, 10, -4 }, { 221, 10, -3 }, { 221, 10, -3 }, { -1776, 10, -4 }, { 27756, 10, -4 }, { 23771, 10, -4 }, { -1039, 10, -4 }, { 2702, 10, -3 }, { 1299, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 26, 27 }, aid2 { 25, 26, 25, 27, 28, 28 } } } } } }, 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 { 529, 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 6 }, { 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 '00000371E07BB0000000000000000000000000000001800000002C58B0 000000000000018000001E00000000000E00C192043D9097081000A800317774008080291102A0 09502138641080489240C940140408080622C00021188B008F0000000000000000000000000000 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 "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]d ecane-7,9-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 "8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5] decane-7,9-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]d ecane-7,9-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]d ecane-7,9-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[4-[4-(2-pyrimidyl)piperazino]butyl]-8-azaspiro[4.5]decane -7,9-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/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)1 1-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QWCRAEMEVRGPNT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 26, 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 { 385247775, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H31N5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 38550314, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4" }, { 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 { 696, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 385247775, 10, -6 } } }, count { heavy-atom 28, 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 3 } }