PC-Compounds ::= { { id { id cid 10176607 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15 }, aid2 { 4, 10, 22, 7, 8, 11, 13, 15, 5, 6, 7, 8, 16, 17, 9, 18, 19, 20, 21, 23, 24, 10, 25, 26, 27, 28, 12, 13, 14, 29, 30, 15, 31, 32 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 7, parity any, type tetrahedral } }, 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 }, conformers { { x { { 54791, 10, -4 }, { 41701, 10, -4 }, { 2, 10, 0 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 38611, 10, -4 }, { 38611, 10, -4 }, { 51701, 10, -4 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 35823, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 57891, 10, -4 }, { 60455, 10, -4 }, { 35511, 10, -4 }, { 32947, 10, -4 }, { 32947, 10, -4 }, { 35511, 10, -4 }, { 60688, 10, -4 }, { 57765, 10, -4 }, { 51053, 10, -4 }, { 35636, 10, -4 }, { 42349, 10, -4 }, { 51053, 10, -4 }, { 57765, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 } }, y { { -18536, 10, -4 }, { 2731, 10, -4 }, { 17866, 10, -4 }, { -12658, 10, -4 }, { -678, 10, -3 }, { -18536, 10, -4 }, { -678, 10, -3 }, { 2731, 10, -4 }, { -28046, 10, -4 }, { -28046, 10, -4 }, { 10821, 10, -4 }, { 19956, 10, -4 }, { 9775, 10, -4 }, { 28046, 10, -4 }, { 27001, 10, -4 }, { -12149, 10, -4 }, { -4258, 10, -4 }, { -13166, 10, -4 }, { -21058, 10, -4 }, { -4258, 10, -4 }, { -12149, 10, -4 }, { -1662, 10, -3 }, { 402, 10, -3 }, { 8897, 10, -4 }, { -29335, 10, -4 }, { -34212, 10, -4 }, { -34212, 10, -4 }, { -29335, 10, -4 }, { 20604, 10, -4 }, { 4111, 10, -4 }, { 3371, 10, -3 }, { 32017, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 11, 11, 12, 14 }, aid2 { 13, 15, 6, 12, 13, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 231, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E0730000000000000000000000000000000162C000002C00 00000000000000018000001C00100000000C88C112043CC093C81000A000346744008280203112 2008D8A03874980860E2C0D191942008609000C8C8071000000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-pyridyl)-1,7-diazaspiro[4.4]nonane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-pyridinyl)-1,7-diazaspiro[4.4]nonane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-pyridin-3-yl-1,7-diazaspiro[4.4]nonane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-pyridin-3-yl-1,7-diazaspiro[4.4]nonane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-pyridin-3-yl-1,7-diazaspiro[4.4]nonane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-pyridyl)-1,7-diazaspiro[4.4]nonane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-1 4-12/h1,3,6,9,14H,2,4-5,7-8,10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NXIPMBQVNTWEEX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "203.142247555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H17N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "203.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2(CCN(C2)C3=CN=CC=C3)NC1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2(CCN(C2)C3=CN=CC=C3)NC1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 282, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "203.142247555" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }