PC-Compounds ::= { { id { id cid 6918537 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 7, 38, 17, 6, 16, 37, 17, 18, 19, 22, 10, 11, 12, 10, 13, 14, 11, 13, 15, 23, 12, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 17, 39, 40, 20, 22, 41, 21, 42, 43, 21, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, single, single, triple, 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 } }, stereo { tetrahedral { center 8, above 11, top 13, bottom 15, below 23, parity any, type tetrahedral }, tetrahedral { center 9, above 12, top 14, bottom 15, below 24, parity any, type tetrahedral }, tetrahedral { center 18, above 4, top 20, bottom 22, below 41, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 3673, 10, -3 }, { 66305, 10, -4 }, { 52163, 10, -4 }, { 78553, 10, -4 }, { 85278, 10, -4 }, { 45092, 10, -4 }, { 3673, 10, -3 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 45092, 10, -4 }, { 3673, 10, -3 }, { 38876, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 2, 10, 0 }, { 61822, 10, -4 }, { 68893, 10, -4 }, { 86324, 10, -4 }, { 82136, 10, -4 }, { 94711, 10, -4 }, { 92122, 10, -4 }, { 85801, 10, -4 }, { 33444, 10, -4 }, { 28478, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 50558, 10, -4 }, { 31361, 10, -4 }, { 66901, 10, -4 }, { 59202, 10, -4 }, { 8066, 10, -3 }, { 83106, 10, -4 }, { 76147, 10, -4 }, { 97526, 10, -4 }, { 100499, 10, -4 }, { 98246, 10, -4 }, { 91798, 10, -4 } }, y { { 28307, 10, -4 }, { -17389, 10, -4 }, { -3247, 10, -4 }, { -5141, 10, -4 }, { -31407, 10, -4 }, { 3824, 10, -4 }, { 18307, 10, -4 }, { 3824, 10, -4 }, { -527, 10, -4 }, { 13479, 10, -4 }, { 796, 10, -4 }, { -5295, 10, -4 }, { 13479, 10, -4 }, { 9926, 10, -4 }, { -1004, 10, -4 }, { -659, 10, -4 }, { -773, 10, -3 }, { -11434, 10, -4 }, { 4194, 10, -4 }, { -5988, 10, -4 }, { 3671, 10, -4 }, { -21421, 10, -4 }, { 7384, 10, -4 }, { -658, 10, -3 }, { 12403, 10, -4 }, { 19305, 10, -4 }, { -4179, 10, -4 }, { -4179, 10, -4 }, { -10668, 10, -4 }, { -8591, 10, -4 }, { 19305, 10, -4 }, { 12403, 10, -4 }, { 15086, 10, -4 }, { 8131, 10, -4 }, { 2905, 10, -4 }, { -6895, 10, -4 }, { -9236, 10, -4 }, { 31407, 10, -4 }, { 2898, 10, -4 }, { 496, 10, -3 }, { -13956, 10, -4 }, { 10318, 10, -4 }, { 5799, 10, -4 }, { -11512, 10, -4 }, { -3766, 10, -4 }, { 4641, 10, -4 }, { 9863, 10, -4 } }, style { annotation { wavy, wavy, wedge-up }, aid1 { 8, 9, 18 }, aid2 { 15, 15, 22 } } } } } }, 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 { 523, 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 2 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 C1800000000000000000001E00100800000DECC18004000003C002001804011010000000000000 0000008088000000C00200802014400006160080000990D0F30E00000000000000000000068400 000000000000000000'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 "(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine -2-carbonitrile" }, { 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 "(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]-1-oxoethyl]-2-pyr rolidinecarbonitrile" }, { 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 "(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrr olidine-2-carbonitrile" }, { 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 "(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine -2-carbonitrile" }, { 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 "(2S)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolid ine-2-carbonitrile" }, { 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 "(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine -2-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5- 12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17? /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SYOKIDBDQMKNDQ-XWTIBIIYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 9, 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 "303.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "303.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)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 "2021.10.14" }, value fval { 764, 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 "303.19467705" } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }