PC-Compounds ::= { { id { id cid 25062766 }, 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 }, element { o, o, n, 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, c, c, 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, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 30, 30, 30 }, aid2 { 11, 12, 29, 9, 10, 13, 16, 19, 44, 19, 21, 19, 28, 29, 30, 51, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 15, 17, 40, 18, 41, 17, 18, 42, 43, 21, 22, 23, 25, 26, 45, 27, 46, 26, 27, 29, 28, 47, 48, 49, 50, 31, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, double, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 167224, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 169345, 10, -4 }, { 17333, 10, -3 }, { 146613, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 115263, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 83913, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 } }, y { { 25, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -0, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { -31, 10, -2 }, { 212, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { -112, 10, -2 }, { -181, 10, -2 }, { 62, 10, -2 }, { 131, 10, -2 }, { -262, 10, -2 }, { -19, 10, -2 }, { 212, 10, -2 }, { -88, 10, -2 }, { -2475, 10, -3 }, { -2475, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 13, 14, 15, 16, 16, 20, 20, 21, 22, 23, 24, 24, 25 }, aid2 { 19, 21, 19, 28, 14, 15, 17, 18, 17, 18, 22, 23, 25, 26, 27, 26, 27, 28 } } } } } }, 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 { 615, 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 7 }, { 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 6 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000C08E19E063DD097C81400B807357774008280293502 A009D8A13864D88A28B2C0DDD1872508689602D8C9A71888C08E40008000000000008001000000 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 "N-(cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]b enzamide" }, { 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 "N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidi nyl]benzamide" }, { 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 "N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrim idin-4-yl]benzamide" }, { 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 "N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4- yl]benzamide" }, { 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 "N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimi din-4-yl]benzamide" }, { 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 "N-(cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21 -9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H ,25,30)(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZVHNDZWQTBEVRY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "414.18042397" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.18042397" } }, count { heavy-atom 31, 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 -1 } } }