PC-Compounds ::= { { id { id cid 70252533 }, 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 }, element { o, n, n, 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, 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, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 20, 21, 4, 13, 19, 17, 18, 22, 16, 19, 22, 19, 23, 22, 23, 26, 28, 28, 49, 50, 11, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 15, 35, 36, 16, 37, 20, 38, 39, 21, 40, 41, 42, 43, 44, 45, 24, 25, 26, 27, 46, 47, 28, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, 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, double, double, 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 }, conformers { { x { { 26282, 10, -4 }, { 46783, 10, -4 }, { 39639, 10, -4 }, { 52619, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 56103, 10, -4 }, { 85458, 10, -4 }, { 101921, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 42746, 10, -4 }, { 29854, 10, -4 }, { 49889, 10, -4 }, { 36067, 10, -4 }, { 23176, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 92136, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 48709, 10, -4 }, { 46571, 10, -4 }, { 48215, 10, -4 }, { 32167, 10, -4 }, { 2459, 10, -3 }, { 33755, 10, -4 }, { 41331, 10, -4 }, { 1935, 10, -3 }, { 17706, 10, -4 }, { 77318, 10, -4 }, { 71532, 10, -4 }, { 9317, 10, -3 }, { 103847, 10, -4 }, { 106062, 10, -4 } }, y { { -32384, 10, -4 }, { 16399, 10, -4 }, { -17498, 10, -4 }, { 24446, 10, -4 }, { -55, 10, -3 }, { 4831, 10, -4 }, { -12117, 10, -4 }, { -18304, 10, -4 }, { -12923, 10, -4 }, { 19446, 10, -4 }, { 14446, 10, -4 }, { 29446, 10, -4 }, { 19446, 10, -4 }, { 34446, 10, -4 }, { 29446, 10, -4 }, { 32493, 10, -4 }, { -27003, 10, -4 }, { -15436, 10, -4 }, { 6893, 10, -4 }, { -34446, 10, -4 }, { -22879, 10, -4 }, { -10055, 10, -4 }, { -4674, 10, -4 }, { -6736, 10, -4 }, { 707, 10, -4 }, { -16241, 10, -4 }, { -1355, 10, -4 }, { -1086, 10, -3 }, { 20523, 10, -4 }, { 1362, 10, -3 }, { 9697, 10, -4 }, { 9697, 10, -4 }, { 35272, 10, -4 }, { 28369, 10, -4 }, { 39196, 10, -4 }, { 39196, 10, -4 }, { 38386, 10, -4 }, { -31882, 10, -4 }, { -24083, 10, -4 }, { -9683, 10, -4 }, { -12159, 10, -4 }, { -40198, 10, -4 }, { -37722, 10, -4 }, { -18, 10, -1 }, { -25799, 10, -4 }, { 66, 10, -2 }, { -20856, 10, -4 }, { 3259, 10, -4 }, { -18816, 10, -4 }, { -8308, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 5, 5, 6, 6, 7, 7, 8, 8, 13, 15, 24, 24, 25, 27 }, aid2 { 4, 13, 16, 19, 22, 19, 23, 22, 23, 26, 28, 15, 16, 25, 26, 27, 28 } } } } } }, 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 { 518, 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 8 }, { 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 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 "2021.05.07" }, value binary '00000371E07BE0000000000000000000000000000001600000003C58 B100000000005801F800001E00180000000C08E19F063DB097481400A203366764009284293182 A01DD8203864988A28E2C0D9D187A408689802D8C8271080000E00000000000000000000000000 040000000000000000'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-[4-morpholino-6-(4,5,6,7-tetrahydroindazol-1-yl)-1,3,5-t riazin-2-yl]pyridin-2-amine" }, { 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-[4-(4-morpholinyl)-6-(4,5,6,7-tetrahydroindazol-1-yl)-1, 3,5-triazin-2-yl]-2-pyridinamine" }, { 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-[4-morpholin-4-yl-6-(4,5,6,7-tetrahydroindazol-1-yl)-1,3 ,5-triazin-2-yl]pyridin-2-amine" }, { 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-[4-morpholin-4-yl-6-(4,5,6,7-tetrahydroindazol-1-yl)-1,3 ,5-triazin-2-yl]pyridin-2-amine" }, { 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-[4-morpholin-4-yl-6-(4,5,6,7-tetrahydroindazol-1-yl)-1,3 ,5-triazin-2-yl]pyridin-2-amine" }, { 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-[4-morpholino-6-(4,5,6,7-tetrahydroindazol-1-yl)-s-tria zin-2-yl]-2-pyridyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N8O/c20-16-6-5-14(11-21-16)17-23-18(26-7-9- 28-10-8-26)25-19(24-17)27-15-4-2-1-3-13(15)12-22-27/h5-6,11-12H,1-4,7-10H2,(H2 ,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZGDJKUPXHPKMBA-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 { 18, 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 "378.19165736" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N8O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C=NN2C3=NC(=NC(=N3)C4=CN=C(C=C4)N)N5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C=NN2C3=NC(=NC(=N3)C4=CN=C(C=C4)N)N5CCOCC5" }, { 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 { 108, 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 "378.19165736" } }, count { heavy-atom 28, 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 } } }