PC-Compounds ::= { { id { id cid 70738795 }, 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, 54, 55 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 14, 9, 10, 11, 12, 16, 40, 15, 23, 16, 20, 8, 19, 27, 19, 20, 24, 12, 15, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 38, 39, 17, 18, 21, 41, 19, 24, 22, 25, 42, 26, 43, 44, 25, 45, 46, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 15, below 29, 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, 54, 55 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 72764, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 7587, 10, -3 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 77331, 10, -4 }, { 7469, 10, -3 }, { 77331, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 69977, 10, -4 }, { 77796, 10, -4 }, { 81763, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 } }, y { { 35, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -23047, 10, -4 }, { -25, 10, -1 }, { -15, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -6953, 10, -4 }, { 35, 10, -1 }, { -35, 10, -1 }, { -32553, 10, -4 }, { -4, 10, 0 }, { 169, 10, -2 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 81, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { 219, 10, -2 }, { -1059, 10, -4 }, { 381, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -34479, 10, -4 }, { -38446, 10, -4 }, { -30626, 10, -4 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 15, 16, 17, 18, 18, 21, 23 }, aid2 { 15, 23, 16, 20, 8, 19, 19, 20, 24, 12, 17, 18, 21, 19, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 476, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 B000000000005801FE00001E00180000000C28E19F063FB0DFC81400A2033667640092842B3182 A01DD8A03864988A68E2C0D9D197A408689802D8C8271080000000000000000000000000000000 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 "1-methyl-N-[2-morpholino-2-(2-pyridyl)ethyl]-6-propyl-pyra zolo[3,4-d]pyrimidin-4-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 "1-methyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-6-prop yl-4-pyrazolo[3,4-d]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 "1-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-6 -propylpyrazolo[3,4-d]pyrimidin-4-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 "1-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-6-propyl pyrazolo[3,4-d]pyrimidin-4-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 "1-methyl-N-(2-morpholin-4-yl-2-pyridin-2-yl-ethyl)-6-propy l-pyrazolo[3,4-d]pyrimidin-4-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 "(1-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl)-[2-morph olino-2-(2-pyridyl)ethyl]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/C20H27N7O/c1-3-6-18-24-19(15-13-23-26(2)20(15)25- 18)22-14-17(16-7-4-5-8-21-16)27-9-11-28-12-10-27/h4-5,7-8,13,17H,3,6,9-12,14H2 ,1-2H3,(H,22,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UZOIRPAQICPSDN-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 { 19, 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 "381.22770851" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NC(=C2C=NN(C2=N1)C)NCC(C3=CC=CC=N3)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=NC(=C2C=NN(C2=N1)C)NCC(C3=CC=CC=N3)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 { 81, 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 "381.22770851" } }, count { heavy-atom 28, 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 } } }