PC-Compounds ::= { { id { id cid 9834234 }, 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 }, element { n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 6, 7, 10, 8, 9, 24, 12, 14, 15, 6, 7, 8, 16, 9, 17, 18, 19, 20, 21, 22, 23, 11, 12, 13, 25, 26, 14, 15, 27 }, order { single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 17, parity counterclockwise, 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 }, conformers { { x { { 43778, 10, -4 }, { 69249, 10, -4 }, { 2, 10, 0 }, { 37489, 10, -4 }, { 5386, 10, -3 }, { 5386, 10, -3 }, { 43778, 10, -4 }, { 63371, 10, -4 }, { 63371, 10, -4 }, { 36721, 10, -4 }, { 39329, 10, -4 }, { 27056, 10, -4 }, { 32273, 10, -4 }, { 22608, 10, -4 }, { 34881, 10, -4 }, { 52548, 10, -4 }, { 52548, 10, -4 }, { 43795, 10, -4 }, { 37578, 10, -4 }, { 6874, 10, -3 }, { 60849, 10, -4 }, { 60849, 10, -4 }, { 6874, 10, -3 }, { 75449, 10, -4 }, { 45321, 10, -4 }, { 2544, 10, -3 }, { 18233, 10, -4 } }, y { { 15001, 10, -4 }, { 20042, 10, -4 }, { 3398, 10, -4 }, { -28132, 10, -4 }, { 25042, 10, -4 }, { 15042, 10, -4 }, { 25084, 10, -4 }, { 28132, 10, -4 }, { 11952, 10, -4 }, { 7915, 10, -4 }, { -1739, 10, -4 }, { 10483, 10, -4 }, { -8824, 10, -4 }, { -6256, 10, -4 }, { -18478, 10, -4 }, { 3344, 10, -3 }, { 6644, 10, -4 }, { 31284, 10, -4 }, { 25092, 10, -4 }, { 31232, 10, -4 }, { 33796, 10, -4 }, { 6288, 10, -4 }, { 8852, 10, -4 }, { 20042, 10, -4 }, { -3331, 10, -4 }, { 16469, 10, -4 }, { -10649, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 6, 10, 10, 11, 13 }, aid2 { 12, 14, 16, 17, 11, 12, 13, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 294, 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 4 }, { 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 '00000371C07380000000000000000000000000005801600000002C00 00000580000000018000001C00100000000D28C11A043CC093C81000B00634674400A280203112 2000D8A028749808E0E2C0D191942008609000C8C80E1000000C00000000000000000000000000 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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-c arbonitrile" }, { 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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinec arbonitrile" }, { 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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-y l]pyridine-3-carbonitrile" }, { 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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-c arbonitrile" }, { 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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-c arbonitrile" }, { 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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]nicotinonitr ile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9 )15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GPXAWLDGWSBLKM-ONGXEEELSA-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "200.106196400" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H12N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "200.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2CN(C2CN1)C3=CN=CC(=C3)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@H]2CN([C@H]2CN1)C3=CN=CC(=C3)C#N" }, { 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 { 52, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "200.106196400" } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }