PC-Compounds ::= { { id { id cid 70718279 }, 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, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 13, 8, 9, 10, 11, 15, 39, 7, 15, 20, 17, 24, 19, 20, 26, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 18, 22, 40, 41, 19, 42, 21, 25, 23, 43, 44, 24, 45, 27, 46, 47, 48, 26, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 11, bottom 14, below 28, parity any, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 72764, 10, -4 }, { 786, 10, -2 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 63301, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 77331, 10, -4 }, { 7469, 10, -3 }, { 848, 10, -2 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { -35, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { 6953, 10, -4 }, { -2, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 23047, 10, -4 }, { 15, 10, -1 }, { 4, 10, 0 }, { -169, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -81, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { 69, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { -462, 10, -2 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { -381, 10, -2 }, { 2894, 10, -3 }, { 15, 10, -1 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 6, 6, 7, 8, 14, 14, 15, 16, 18, 20, 22, 25 }, aid2 { 7, 15, 20, 17, 24, 19, 20, 26, 11, 16, 17, 18, 22, 19, 25, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 446, 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 6 }, { 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 7 }, { 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 '00000371E07BA0000000000000000000000000000001600000002C58 B000000000005801F800001E00180000000C28E19F063FB09FC81400A2033667640092842B3182 A01DD8A03864988A68E2C0D9D197A408789802D8C8271000000E00000000000000000000000000 000000000000000000'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 "N-[2-morpholino-2-(3-pyridyl)ethyl]-5-propyl-pyrazolo[1,5- a]pyrimidin-7-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 "N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-5-propyl-7-pyra zolo[1,5-a]pyrimidinamine" }, { 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 "N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-5-propylpy razolo[1,5-a]pyrimidin-7-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 "N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-5-propylpyrazolo[ 1,5-a]pyrimidin-7-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 "N-(2-morpholin-4-yl-2-pyridin-3-yl-ethyl)-5-propyl-pyrazol o[1,5-a]pyrimidin-7-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 "[2-morpholino-2-(3-pyridyl)ethyl]-(5-propylpyrazolo[1,5-a] pyrimidin-7-yl)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/C20H26N6O/c1-2-4-17-13-20(26-19(24-17)6-8-23-26)2 2-15-18(16-5-3-7-21-14-16)25-9-11-27-12-10-25/h3,5-8,13-14,18,22H,2,4,9-12,15H 2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YIHZTGSLDMHRBC-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.21680947" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NC2=CC=NN2C(=C1)NCC(C3=CN=CC=C3)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NC2=CC=NN2C(=C1)NCC(C3=CN=CC=C3)N4CCOCC4" }, { 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 { 676, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.21680947" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }