PC-Compounds ::= { { id { id cid 10193464 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25 }, aid2 { 15, 16, 9, 12, 31, 13, 14, 17, 12, 19, 12, 25, 7, 8, 18, 17, 24, 10, 11, 26, 11, 27, 28, 29, 30, 15, 32, 33, 16, 34, 35, 36, 37, 38, 39, 21, 20, 22, 20, 23, 24, 22, 40, 41, 25, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 6562, 10, -3 }, { 3732, 10, -3 }, { 69192, 10, -4 }, { 82083, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 68726, 10, -4 }, { 7617, 10, -3 }, { 66664, 10, -4 }, { 72298, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 72764, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 85655, 10, -4 }, { 786, 10, -2 }, { 88762, 10, -4 }, { 62536, 10, -4 }, { 81049, 10, -4 }, { 7909, 10, -3 }, { 67538, 10, -4 }, { 60468, 10, -4 }, { 59553, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 89796, 10, -4 }, { 848, 10, -2 }, { 94828, 10, -4 } }, y { { -38117, 10, -4 }, { 23827, 10, -4 }, { -28117, 10, -4 }, { 6879, 10, -4 }, { 18446, 10, -4 }, { -23117, 10, -4 }, { -28117, 10, -4 }, { -26164, 10, -4 }, { 33332, 10, -4 }, { 4001, 10, -3 }, { 43117, 10, -4 }, { 16384, 10, -4 }, { -23117, 10, -4 }, { -38117, 10, -4 }, { -28117, 10, -4 }, { -43117, 10, -4 }, { -23117, 10, -4 }, { -13117, 10, -4 }, { -564, 10, -4 }, { -1007, 10, -3 }, { -13117, 10, -4 }, { -8117, 10, -4 }, { 1498, 10, -4 }, { -18117, 10, -4 }, { 11003, 10, -4 }, { 33667, 10, -4 }, { 36185, 10, -4 }, { 4548, 10, -3 }, { 49255, 10, -4 }, { 42911, 10, -4 }, { 22548, 10, -4 }, { -18368, 10, -4 }, { -18368, 10, -4 }, { -43943, 10, -4 }, { -3704, 10, -3 }, { -22291, 10, -4 }, { -29194, 10, -4 }, { -47866, 10, -4 }, { -47866, 10, -4 }, { -10017, 10, -4 }, { -1917, 10, -4 }, { -3117, 10, -4 }, { -18117, 10, -4 }, { 12282, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 6, 7, 8, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 12, 19, 12, 25, 7, 8, 18, 17, 24, 21, 20, 22, 23, 24, 22, 25 } } } } } }, 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 { 456, 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 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 4 }, { 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 '00000371E07BA0000000000000000000000018000001600000002C58 B000000000005801F800001E00180000000C28E19E063DF0B7C81400A2033667640092842B3182 A01DD8A03864988A28A2C0D8D187A408689802D8C8271080800E00000000000000000000000000 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-cyclopropyl-4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl )pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-cyclopropyl-4-[6-(4-morpholinyl)-3-pyrazolo[1,5-b]pyrida zinyl]-2-pyrimidinamine" }, { 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-cyclopropyl-4-(6-morpholin-4-ylpyrazolo[1,5-b]pyr idazin-3-yl)pyrimidin-2-amine" }, { 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-cyclopropyl-4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin- 3-yl)pyrimidin-2-amine" }, { 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-cyclopropyl-4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin- 3-yl)pyrimidin-2-amine" }, { 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 "cyclopropyl-[4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl) pyrimidin-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H19N7O/c1-2-12(1)20-17-18-6-5-14(21-17)13-11-1 9-24-15(13)3-4-16(22-24)23-7-9-25-10-8-23/h3-6,11-12H,1-2,7-10H2,(H,18,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RLKIXFRFDGFKOP-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 { 15, 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 "337.16510826" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19N7O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "337.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1NC2=NC=CC(=N2)C3=C4C=CC(=NN4N=C3)N5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1NC2=NC=CC(=N2)C3=C4C=CC(=NN4N=C3)N5CCOCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 805, 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 "337.16510826" } }, count { heavy-atom 25, 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 } } }