PC-Compounds ::= { { id { id cid 9882972 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 17, 9, 28, 12, 13, 8, 11, 13, 12, 13, 14, 21, 9, 12, 22, 10, 23, 11, 24, 25, 26, 27, 15, 16, 17, 18, 19, 29, 20, 30, 31, 32, 20, 33, 21 }, order { single, single, single, double, double, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 23, parity clockwise, 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, 33 }, conformers { { x { { 84024, 10, -4 }, { 26067, 10, -4 }, { 51236, 10, -4 }, { 51236, 10, -4 }, { 38636, 10, -4 }, { 54024, 10, -4 }, { 104024, 10, -4 }, { 38636, 10, -4 }, { 29173, 10, -4 }, { 23337, 10, -4 }, { 29173, 10, -4 }, { 48146, 10, -4 }, { 48146, 10, -4 }, { 64024, 10, -4 }, { 69024, 10, -4 }, { 69024, 10, -4 }, { 79024, 10, -4 }, { 64024, 10, -4 }, { 79024, 10, -4 }, { 84024, 10, -4 }, { 94024, 10, -4 }, { 38624, 10, -4 }, { 23048, 10, -4 }, { 18729, 10, -4 }, { 18729, 10, -4 }, { 238, 10, -2 }, { 31684, 10, -4 }, { 2, 10, 0 }, { 65924, 10, -4 }, { 58655, 10, -4 }, { 60924, 10, -4 }, { 69393, 10, -4 }, { 82124, 10, -4 } }, y { { -17936, 10, -4 }, { 16937, 10, -4 }, { 16986, 10, -4 }, { -18216, 10, -4 }, { -5615, 10, -4 }, { -615, 10, -4 }, { -615, 10, -4 }, { 4385, 10, -4 }, { 7432, 10, -4 }, { -615, 10, -4 }, { -8662, 10, -4 }, { 7475, 10, -4 }, { -8705, 10, -4 }, { -615, 10, -4 }, { -9275, 10, -4 }, { 8045, 10, -4 }, { -9275, 10, -4 }, { -17936, 10, -4 }, { 8045, 10, -4 }, { -615, 10, -4 }, { -615, 10, -4 }, { 12885, 10, -4 }, { 8394, 10, -4 }, { 3532, 10, -4 }, { -4762, 10, -4 }, { -11755, 10, -4 }, { -14332, 10, -4 }, { 18216, 10, -4 }, { 13414, 10, -4 }, { -14836, 10, -4 }, { -23305, 10, -4 }, { -21036, 10, -4 }, { 13414, 10, -4 } }, style { annotation { wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 14, 14, 15, 16, 17, 19 }, aid2 { 22, 2, 15, 16, 17, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 531, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C0733000040000000000000000000000000162C000003000 00000000160000010000001E02000800000C3EE1982633C083000200980625525000A200002106 000888018866888AF036C192B19460086AA722D8C82F1881400E08000200020300001000040004 060000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo [1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo [1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7 ,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo [1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(7R,7aS)-7-oxidanyl-1,3-bis(oxidanylidene)-5,6,7,7a-tet rahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloranyl-3-methyl-benzenecarbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(7R,7aS)-7-hydroxy-1,3-diketo-5,6,7,7a-tetrahydropyrrol [1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)1 2-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KEJORAMIZFOODM-PWSUYJOCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.0567189" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.71" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 846, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.0567189" } }, count { heavy-atom 21, 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 } } }